CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196472_p0 (2539260)

Formula C₅₆H₇₀N₁₂O₅S

MW 1023.31

InChIKey VUZJJKQCAWHVAO-IMMRWELONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 144

Number_Heavy_Atoms 74

Number_Rings 11

Number_Bonds 154

Rotat_Bonds 18

Unbranched_Chain 1

Chiral_Centers 6

ONatoms 17

HB_Donor 5

HB_Acceptor 10

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 10

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 17

Lipinski_Violations 3

XLogP3 0

XLogP 5.18

logP 7.988

PSA 247.4

MR 301.197

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -21.87654

PM7_Total_Energy_ev -11709.32897

PM7_Electronic_Energy_ev -154343.62303

PM7_Dipole_Debye 6.84918

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.382

PM7_LUMO_Energy_ev -0.839

PM7_COSMO_Area_square_ang 979.33

PM7_COSMO_Volue_cubic_ang 1235.05

PM7_Electron_Affinity_ev 0.839

PM7_Ionization_Energy_ev 8.382

PM7_Energy_Gap_ev 7.543

PM7_Global_Hardness_ev 3.7715

PM7_Global_Softness_ev 0.2651464934376243

PM7_Chemical_Potential_ev -4.6105

PM7_Electronigativity_ev 4.6105

PM7_Back_Donation_Energy_ev -0.942875

PM7_Electrophilicity_ev 2.818071092403553

OPENEYE_Name (2~{S},4~{R})-1-[(2~{S})-2-[[2-[4-[2-[(1~{R},5~{S})-3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyrimidin-5-yl]-1-piperidyl]spiro[3.3]heptane-6-carbonyl]amino]-3,3-dimethyl-butanoyl]-4-hydroxy-~{N}-[(1~{S})-1-[4-(4-methylthiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

SMILES c1ccc(c(c1)c2cc(c(nn2)N)N3CC4CCC(C3)N4c5ncc(cn5)C6CCN(CC6)C7CC8(C7)CC(C8)C(=O)NC(C(=O)N9CC(CC9C(=O)NC(c1ccc(cc1)c1c(ncs1)C)C)O)C(C)(C)C)O

Canonical_SMILES O[C@H]1CN([C@@H](C1)C(=O)N[C@H](c1ccc(cc1)c1scnc1C)C)C(=O)[C@H](C(C)(C)C)NC(=O)[C@@H]1C[C@]2(C1)C[C@@H](C2)N1CC[C@H](CC1)c1cnc(nc1)N1[C@@H]2CC[C@H]1CN(C2)c1cc(nnc1N)c1ccccc1O

InChI 1/C56H70N12O5S/c1-32(34-10-12-36(13-11-34)48-33(2)60-31-74-48)61-52(72)46-20-42(69)30-67(46)53(73)49(55(3,4)5)62-51(71)37-22-56(23-37)24-41(25-56)65-18-16-35(17-19-65)38-26-58-54(59-27-38)68-39-14-15-40(68)29-66(28-39)45-21-44(63-64-50(45)57)43-8-6-7-9-47(43)70/h6-13,21,26-27,31-32,35,37,39-42,46,49,69-70H,14-20,22-25,28-30H2,1-5H3,(H2,57,64)(H,61,72)(H,62,71)/f/h61-62H,57H2

InChI_3D 1S/C56H70N12O5S/c1-32(34-10-12-36(13-11-34)48-33(2)60-31-74-48)61-52(72)46-20-42(69)30-67(46)53(73)49(55(3,4)5)62-51(71)37-22-56(23-37)24-41(25-56)65-18-16-35(17-19-65)38-26-58-54(59-27-38)68-39-14-15-40(68)29-66(28-39)45-21-44(63-64-50(45)57)43-8-6-7-9-47(43)70/h6-13,21,26-27,31-32,35,37,39-42,46,49,69-70H,14-20,22-25,28-30H2,1-5H3,(H2,57,64)(H,61,72)(H,62,71)/t32-,37-,39-,40+,41-,42+,46-,49+,56+/m0/s1

AuxInfo 1/1/N:50,49,51,52,53,1,2,3,8,6,7,4,5,27,28,29,30,36,37,33,9,31,32,34,35,10,11,38,39,40,12,54,21,16,41,13,42,15,44,45,46,47,14,19,17,43,18,20,55,22,24,25,26,23,56,48,66,57,58,59,67,68,60,61,65,62,64,63,73,72,69,70,71,74/E:(3,4,5)(10,11)(12,13)(14,15)(16,17)(18,19)(22,23)(24,25)(26,27)(28,29)(39,40)(58,59)/F:m/E:m/rA:144cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNNNOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;s2;;;;;s4d5;d3;d10s11;s6d7;d9;d8s14;s9s14;s13;d20;s17;;;;;;s27;;;;;;;;s29;s30;;;;s15s29s30;s24s31s32;s25s33;s27s38;s28s39;s34s35;s33s40;s31s32s34s35;s21;;;;;s16s50;s26;s51s52s53s55;s10d23;d11s23;d12s21;d19;d22s60;s17s38s39;s23s44s45;s26s40s43;s36s37s46;s22;s25s54;s24s55;d24;d25;d26;s18;s47;s12s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;s41;s42;s43;s44;s45;s46;s47;s49;s49;s49;s50;s50;s50;s51;s51;s51;s52;s52;s52;s53;s53;s53;s54;s55;s66;s66;s67;s68;s72;s73;/rC:4.8806,3.2461,0;4.3844,4.1143,0;4.3818,2.3793,0;4.8011,-14.496,0;6.2151,-15.5015,0;5.3837,-13.6768,0;6.7976,-14.6823,0;3.3792,4.1158,0;1.4988,.8653,0;1.5706,-.9997,0;1.6214,.7347,0;4.1549,-17.7643,0;5.2198,-15.4042,0;3.3766,2.3808,0;2.0983,-.1443,0;6.3849,-13.7658,0;1,-.0014,0;2.8702,3.249,0;2.5039,.8639,0;4.6403,-16.2191,0;3.6403,-16.2263,0;1.4964,-.8695,0;.0942,-.0888,0;5.6727,-6.8197,0;6.6784,-10.7645,0;4.7783,-8.0313,0;-2.4554,-.4956,0;-2.4504,.51,0;4.7953,.1265,0;3.6448,-1.1722,0;6.0846,-4.8466,0;7.4962,-4.7613,0;4.7629,-10.6224,0;5.9993,-3.435,0;7.4109,-3.3497,0;5.5477,-.5401,0;4.3972,-1.8387,0;-.5,-.866,0;-.5,.8716,0;3.6647,-9.4288,0;3.8477,-.1929,0;6.8332,-5.5098,0;5.2522,-9.7504,0;-1.5056,-.866,0;-1.5056,.8716,0;6.6624,-2.6865,0;3.7813,-10.4236,0;6.7478,-4.0982,0;3.0457,-15.4223,0;7.9785,-11.5246,0;2.5328,-6.0419,0;3.9444,-5.9565,0;2.6182,-7.4536,0;7.399,-12.3396,0;4.0298,-7.3682,0;3.2813,-6.7051,0;.5659,-.9761,0;.6219,.7666,0;3.3402,-17.1817,0;3.0102,-.0042,0;2.5015,-.8709,0;;-.9053,-.0567,0;4.5783,-9.0111,0;5.3525,-1.5261,0;.6172,-2.3826,0;6.584,-11.7601,0;4.6929,-6.6197,0;5.9894,-7.7682,0;7.5878,-10.3485,0;5.7269,-7.7146,0;1.8702,3.2505,0;2.0314,-10.4432,0;4.9619,-17.1663,0;5.3806,3.2453,0;4.6356,4.5466,0;4.6318,1.9463,0;4.3033,-14.4495,0;6.4224,-15.9564,0;5.1743,-13.2227,0;7.2952,-14.7309,0;3.1311,4.5499,0;1.2488,1.2983,0;1.8091,-1.4391,0;1.8839,1.1602,0;4.1592,-18.2643,0;-2.5789,-.9801,0;-2.9514,-.4321,0;-2.9469,.4509,0;-2.5702,.9954,0;4.5562,.5656,0;5.1865,.4379,0;3.3829,-1.5981,0;3.1801,-.9877,0;5.7104,-4.515,0;5.753,-5.2209,0;7.8705,-5.0929,0;7.8278,-4.3871,0;4.6134,-11.0995,0;5.2219,-10.8206,0;5.6251,-3.1034,0;5.6677,-3.8092,0;7.7852,-3.6813,0;7.7425,-2.9754,0;5.8084,-.1134,0;6.0135,-.7218,0;4.6338,-2.2792,0;4.0051,-2.149,0;-.0302,-1.037,0;-.5868,-1.3584,0;-.5864,1.3641,0;-.0298,1.0417,0;3.5051,-8.955,0;3.1768,-9.5383,0;3.7736,.3015,0;7.2074,-5.8413,0;5.5838,-9.3761,0;-1.598,-1.3574,0;-1.5965,1.3633,0;6.9939,-2.3123,0;3.7342,-10.9214,0;2.6437,-15.7196,0;3.4477,-15.125,0;2.7484,-15.0203,0;7.571,-11.2349,0;8.386,-11.8144,0;8.2683,-11.1171,0;2.2012,-6.4162,0;2.8643,-5.6677,0;2.1585,-5.7104,0;3.5702,-5.625,0;4.3187,-6.2881,0;4.276,-5.5823,0;2.9924,-7.7851,0;2.2439,-7.122,0;2.2866,-7.8278,0;7.8065,-12.6293,0;3.6982,-7.7424,0;.866,-2.8163,0;.1172,-2.3812,0;6.1294,-11.9681,0;4.5346,-6.1454,0;1.6208,3.6838,0;1.7863,-10.879,0;

Duplicates CHEMBL5196472_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196472_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196472_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196472_p0.sdf

Formula	C₅₆H₇₀N₁₂O₅S
MW	1023.31
InChIKey	VUZJJKQCAWHVAO-IMMRWELONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	144
Number_Heavy_Atoms	74
Number_Rings	11
Number_Bonds	154
Rotat_Bonds	18
Unbranched_Chain	1
Chiral_Centers	6
ONatoms	17
HB_Donor	5
HB_Acceptor	10
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	10
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	17
Lipinski_Violations	3
XLogP3	0
XLogP	5.18
logP	7.988
PSA	247.4
MR	301.197
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-21.87654
PM7_Total_Energy_ev	-11709.32897
PM7_Electronic_Energy_ev	-154343.62303
PM7_Dipole_Debye	6.84918
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.382
PM7_LUMO_Energy_ev	-0.839
PM7_COSMO_Area_square_ang	979.33
PM7_COSMO_Volue_cubic_ang	1235.05
PM7_Electron_Affinity_ev	0.839
PM7_Ionization_Energy_ev	8.382
PM7_Energy_Gap_ev	7.543
PM7_Global_Hardness_ev	3.7715
PM7_Global_Softness_ev	0.2651464934376243
PM7_Chemical_Potential_ev	-4.6105
PM7_Electronigativity_ev	4.6105
PM7_Back_Donation_Energy_ev	-0.942875
PM7_Electrophilicity_ev	2.818071092403553
OPENEYE_Name	(2~{S},4~{R})-1-[(2~{S})-2-[[2-[4-[2-[(1~{R},5~{S})-3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyrimidin-5-yl]-1-piperidyl]spiro[3.3]heptane-6-carbonyl]amino]-3,3-dimethyl-butanoyl]-4-hydroxy-~{N}-[(1~{S})-1-[4-(4-methylthiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
SMILES	c1ccc(c(c1)c2cc(c(nn2)N)N3CC4CCC(C3)N4c5ncc(cn5)C6CCN(CC6)C7CC8(C7)CC(C8)C(=O)NC(C(=O)N9CC(CC9C(=O)NC(c1ccc(cc1)c1c(ncs1)C)C)O)C(C)(C)C)O
Canonical_SMILES	O[C@H]1CN([C@@H](C1)C(=O)N[C@H](c1ccc(cc1)c1scnc1C)C)C(=O)[C@H](C(C)(C)C)NC(=O)[C@@H]1C[C@]2(C1)C[C@@H](C2)N1CC[C@H](CC1)c1cnc(nc1)N1[C@@H]2CC[C@H]1CN(C2)c1cc(nnc1N)c1ccccc1O
InChI	1/C56H70N12O5S/c1-32(34-10-12-36(13-11-34)48-33(2)60-31-74-48)61-52(72)46-20-42(69)30-67(46)53(73)49(55(3,4)5)62-51(71)37-22-56(23-37)24-41(25-56)65-18-16-35(17-19-65)38-26-58-54(59-27-38)68-39-14-15-40(68)29-66(28-39)45-21-44(63-64-50(45)57)43-8-6-7-9-47(43)70/h6-13,21,26-27,31-32,35,37,39-42,46,49,69-70H,14-20,22-25,28-30H2,1-5H3,(H2,57,64)(H,61,72)(H,62,71)/f/h61-62H,57H2
InChI_3D	1S/C56H70N12O5S/c1-32(34-10-12-36(13-11-34)48-33(2)60-31-74-48)61-52(72)46-20-42(69)30-67(46)53(73)49(55(3,4)5)62-51(71)37-22-56(23-37)24-41(25-56)65-18-16-35(17-19-65)38-26-58-54(59-27-38)68-39-14-15-40(68)29-66(28-39)45-21-44(63-64-50(45)57)43-8-6-7-9-47(43)70/h6-13,21,26-27,31-32,35,37,39-42,46,49,69-70H,14-20,22-25,28-30H2,1-5H3,(H2,57,64)(H,61,72)(H,62,71)/t32-,37-,39-,40+,41-,42+,46-,49+,56+/m0/s1
AuxInfo	1/1/N:50,49,51,52,53,1,2,3,8,6,7,4,5,27,28,29,30,36,37,33,9,31,32,34,35,10,11,38,39,40,12,54,21,16,41,13,42,15,44,45,46,47,14,19,17,43,18,20,55,22,24,25,26,23,56,48,66,57,58,59,67,68,60,61,65,62,64,63,73,72,69,70,71,74/E:(3,4,5)(10,11)(12,13)(14,15)(16,17)(18,19)(22,23)(24,25)(26,27)(28,29)(39,40)(58,59)/F:m/E:m/rA:144cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNNNNOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;s2;;;;;s4d5;d3;d10s11;s6d7;d9;d8s14;s9s14;s13;d20;s17;;;;;;s27;;;;;;;;s29;s30;;;;s15s29s30;s24s31s32;s25s33;s27s38;s28s39;s34s35;s33s40;s31s32s34s35;s21;;;;;s16s50;s26;s51s52s53s55;s10d23;d11s23;d12s21;d19;d22s60;s17s38s39;s23s44s45;s26s40s43;s36s37s46;s22;s25s54;s24s55;d24;d25;d26;s18;s47;s12s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;s41;s42;s43;s44;s45;s46;s47;s49;s49;s49;s50;s50;s50;s51;s51;s51;s52;s52;s52;s53;s53;s53;s54;s55;s66;s66;s67;s68;s72;s73;/rC:4.8806,3.2461,0;4.3844,4.1143,0;4.3818,2.3793,0;4.8011,-14.496,0;6.2151,-15.5015,0;5.3837,-13.6768,0;6.7976,-14.6823,0;3.3792,4.1158,0;1.4988,.8653,0;1.5706,-.9997,0;1.6214,.7347,0;4.1549,-17.7643,0;5.2198,-15.4042,0;3.3766,2.3808,0;2.0983,-.1443,0;6.3849,-13.7658,0;1,-.0014,0;2.8702,3.249,0;2.5039,.8639,0;4.6403,-16.2191,0;3.6403,-16.2263,0;1.4964,-.8695,0;.0942,-.0888,0;5.6727,-6.8197,0;6.6784,-10.7645,0;4.7783,-8.0313,0;-2.4554,-.4956,0;-2.4504,.51,0;4.7953,.1265,0;3.6448,-1.1722,0;6.0846,-4.8466,0;7.4962,-4.7613,0;4.7629,-10.6224,0;5.9993,-3.435,0;7.4109,-3.3497,0;5.5477,-.5401,0;4.3972,-1.8387,0;-.5,-.866,0;-.5,.8716,0;3.6647,-9.4288,0;3.8477,-.1929,0;6.8332,-5.5098,0;5.2522,-9.7504,0;-1.5056,-.866,0;-1.5056,.8716,0;6.6624,-2.6865,0;3.7813,-10.4236,0;6.7478,-4.0982,0;3.0457,-15.4223,0;7.9785,-11.5246,0;2.5328,-6.0419,0;3.9444,-5.9565,0;2.6182,-7.4536,0;7.399,-12.3396,0;4.0298,-7.3682,0;3.2813,-6.7051,0;.5659,-.9761,0;.6219,.7666,0;3.3402,-17.1817,0;3.0102,-.0042,0;2.5015,-.8709,0;;-.9053,-.0567,0;4.5783,-9.0111,0;5.3525,-1.5261,0;.6172,-2.3826,0;6.584,-11.7601,0;4.6929,-6.6197,0;5.9894,-7.7682,0;7.5878,-10.3485,0;5.7269,-7.7146,0;1.8702,3.2505,0;2.0314,-10.4432,0;4.9619,-17.1663,0;5.3806,3.2453,0;4.6356,4.5466,0;4.6318,1.9463,0;4.3033,-14.4495,0;6.4224,-15.9564,0;5.1743,-13.2227,0;7.2952,-14.7309,0;3.1311,4.5499,0;1.2488,1.2983,0;1.8091,-1.4391,0;1.8839,1.1602,0;4.1592,-18.2643,0;-2.5789,-.9801,0;-2.9514,-.4321,0;-2.9469,.4509,0;-2.5702,.9954,0;4.5562,.5656,0;5.1865,.4379,0;3.3829,-1.5981,0;3.1801,-.9877,0;5.7104,-4.515,0;5.753,-5.2209,0;7.8705,-5.0929,0;7.8278,-4.3871,0;4.6134,-11.0995,0;5.2219,-10.8206,0;5.6251,-3.1034,0;5.6677,-3.8092,0;7.7852,-3.6813,0;7.7425,-2.9754,0;5.8084,-.1134,0;6.0135,-.7218,0;4.6338,-2.2792,0;4.0051,-2.149,0;-.0302,-1.037,0;-.5868,-1.3584,0;-.5864,1.3641,0;-.0298,1.0417,0;3.5051,-8.955,0;3.1768,-9.5383,0;3.7736,.3015,0;7.2074,-5.8413,0;5.5838,-9.3761,0;-1.598,-1.3574,0;-1.5965,1.3633,0;6.9939,-2.3123,0;3.7342,-10.9214,0;2.6437,-15.7196,0;3.4477,-15.125,0;2.7484,-15.0203,0;7.571,-11.2349,0;8.386,-11.8144,0;8.2683,-11.1171,0;2.2012,-6.4162,0;2.8643,-5.6677,0;2.1585,-5.7104,0;3.5702,-5.625,0;4.3187,-6.2881,0;4.276,-5.5823,0;2.9924,-7.7851,0;2.2439,-7.122,0;2.2866,-7.8278,0;7.8065,-12.6293,0;3.6982,-7.7424,0;.866,-2.8163,0;.1172,-2.3812,0;6.1294,-11.9681,0;4.5346,-6.1454,0;1.6208,3.6838,0;1.7863,-10.879,0;
Duplicates	CHEMBL5196472_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196472_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196472_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196472_p0.sdf