CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199901 (2542894)

Formula C₄₆H₅₃N₇O₅S

MW 816.03

InChIKey DZVMMQAZWJGGOH-GRNVIRBNNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 112

Number_Heavy_Atoms 59

Number_Rings 7

Number_Bonds 118

Rotat_Bonds 17

Unbranched_Chain 1

Chiral_Centers 4

ONatoms 12

HB_Donor 4

HB_Acceptor 8

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 12

Lipinski_Violations 3

XLogP3 0

XLogP 5.91

logP 7.7094

PSA 189.12

MR 238.844

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -91.81681

PM7_Total_Energy_ev -9322.29813

PM7_Electronic_Energy_ev -107731.4374

PM7_Dipole_Debye 5.81362

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.203

PM7_LUMO_Energy_ev -0.875

PM7_COSMO_Area_square_ang 799.52

PM7_COSMO_Volue_cubic_ang 995.5

PM7_Electron_Affinity_ev 0.875

PM7_Ionization_Energy_ev 8.203

PM7_Energy_Gap_ev 7.328

PM7_Global_Hardness_ev 3.664

PM7_Global_Softness_ev 0.27292576419213976

PM7_Chemical_Potential_ev -4.539

PM7_Electronigativity_ev 4.539

PM7_Back_Donation_Energy_ev -0.916

PM7_Electrophilicity_ev 2.8114793941048033

OPENEYE_Name (2~{S},4~{R})-4-hydroxy-1-[(2~{S})-2-[[2-[1-[4-[6-(2-hydroxyphenyl)pyridazin-4-yl]phenyl]-4-piperidyl]acetyl]amino]-3,3-dimethyl-butanoyl]-~{N}-[(1~{S})-1-[4-(4-methylthiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

SMILES c1ccc(c(c1)c2cc(cnn2)c3ccc(cc3)N4CCC(CC4)CC(=O)NC(C(=O)N5CC(CC5C(=O)NC(c6ccc(cc6)c7c(ncs7)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)CC1CCN(CC1)c1ccc(cc1)c1cnnc(c1)c1ccccc1O

InChI 1/C46H53N7O5S/c1-28(31-10-12-33(13-11-31)42-29(2)47-27-59-42)49-44(57)39-24-36(54)26-53(39)45(58)43(46(3,4)5)50-41(56)22-30-18-20-52(21-19-30)35-16-14-32(15-17-35)34-23-38(51-48-25-34)37-8-6-7-9-40(37)55/h6-17,23,25,27-28,30,36,39,43,54-55H,18-22,24,26H2,1-5H3,(H,49,57)(H,50,56)/f/h49-50H

InChI_3D 1S/C46H53N7O5S/c1-28(31-10-12-33(13-11-31)42-29(2)47-27-59-42)49-44(57)39-24-36(54)26-53(39)45(58)43(46(3,4)5)50-41(56)22-30-18-20-52(21-19-30)35-16-14-32(15-17-35)34-23-38(51-48-25-34)37-8-6-7-9-40(37)55/h6-17,23,25,27-28,30,36,39,43,54-55H,18-22,24,26H2,1-5H3,(H,49,57)(H,50,56)/t28-,36+,39-,43+/m0/s1

AuxInfo 1/1/N:39,38,40,41,42,1,2,3,12,8,9,4,5,6,7,10,11,29,30,32,33,43,13,31,14,34,15,44,25,36,20,16,17,19,21,37,18,23,35,22,28,24,45,26,27,46,48,47,52,53,49,50,51,58,57,56,54,55,59/E:(3,4,5)(10,11)(12,13)(14,15)(16,17)(18,19)(20,21)/F:m/E:m/rA:112cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;;d4;s5;d6;s7;s2;;;;s6d7;s4d5;d3;d13s14s16;s8d9;s10d11;d12s18;s13s18;s17;d24;;;;;;;s29;s30;;s26s31;s29s30;s31s34;s25;;;;;s28s36;s20s39;s27;s40s41s42s45;d14;d15s25;d23s47;s21s32s33;s27s34s35;s26s44;s28s45;d26;d27;d28;s22;s37;s15s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s36;s37;s38;s38;s38;s39;s39;s39;s40;s40;s40;s41;s41;s41;s42;s42;s42;s43;s43;s44;s45;s52;s53;s57;s58;/rC:-2.6026,1.4924,0;-2.6113,2.4924,0;-1.735,.9949,0;-.6826,-9.0465,0;-2.124,-10.0123,0;1.7349,-1.9951,0;-.0001,-1.9951,0;-.1231,-9.8816,0;-1.5645,-10.8474,0;1.7349,-3.0003,0;-.0001,-3.0003,0;-1.7437,3.0001,0;;1.7348,0,0;-2.6791,-6.7273,0;.8674,-1.4976,0;-1.6803,-9.1161,0;-.8675,1.5026,0;.8674,-.4976,0;-.5612,-10.7863,0;.8674,-3.508,0;-.8674,2.5077,0;0,1.0051,0;-2.2369,-8.2853,0;-3.2363,-8.2504,0;2.1411,-12.1246,0;3.4934,-9.8627,0;2.633,-8.6267,0;-.0001,-6.0209,0;1.7349,-6.0209,0;3.4367,-12.4533,0;-.0001,-5.0157,0;1.7349,-5.0157,0;4.5677,-11.2907,0;2.9718,-11.568,0;.8674,-6.5184,0;4.4235,-12.2818,0;-3.853,-9.0375,0;.9695,-13.0709,0;5.7934,-7.9366,0;5.6688,-9.3453,0;4.3847,-7.812,0;1.991,-7.8601,0;.4129,-12.2401,0;4.26,-9.2207,0;5.0267,-8.5787,0;1.7348,1.0051,0;-3.5097,-7.287,0;.8674,1.5126,0;.8674,-4.508,0;3.6661,-10.8477,0;1.2436,-11.6835,0;3.618,-8.454,0;2.2077,-13.1224,0;2.554,-9.5198,0;2.2901,-9.5661,0;-.0043,3.0128,0;6.1721,-12.3501,0;-1.889,-7.3475,0;-3.0341,1.2399,0;-3.0461,2.7392,0;-1.7329,.4949,0;-.4627,-8.5975,0;-2.623,-10.0449,0;2.1675,-1.7445,0;-.4328,-1.7445,0;.3757,-9.8468,0;-1.7864,-11.2954,0;2.1686,-3.249,0;-.4338,-3.249,0;-1.7481,3.5,0;-.4327,-.2506,0;2.1675,-.2506,0;-2.6609,-6.2276,0;-.1702,-6.4911,0;-.4926,-5.9346,0;2.2274,-5.9346,0;1.905,-6.4911,0;3.5729,-12.9344,0;2.9724,-12.6386,0;-.4923,-5.1035,0;-.173,-4.5465,0;1.9078,-4.5465,0;2.2271,-5.1035,0;4.7404,-10.8215,0;5.0524,-11.4137,0;2.6508,-11.1846,0;.5464,-6.9017,0;4.4567,-12.7807,0;-4.2466,-8.7292,0;-3.4595,-9.3459,0;-4.1614,-9.4311,0;1.3849,-12.7926,0;.5541,-13.3492,0;1.2478,-13.4862,0;5.4724,-7.5533,0;6.1144,-8.3199,0;6.1767,-7.6156,0;6.0521,-9.0243,0;5.2854,-9.6663,0;5.9898,-9.7287,0;4.0013,-8.133,0;4.768,-7.491,0;4.0636,-7.4287,0;1.6076,-8.1811,0;2.3743,-7.539,0;-.0025,-12.5184,0;4.5811,-9.604,0;1.2103,-11.1846,0;3.7895,-7.9844,0;-.0072,3.5128,0;6.4051,-12.7925,0;

Duplicates CHEMBL5199901

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199901.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199901.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199901.sdf

Formula	C₄₆H₅₃N₇O₅S
MW	816.03
InChIKey	DZVMMQAZWJGGOH-GRNVIRBNNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	112
Number_Heavy_Atoms	59
Number_Rings	7
Number_Bonds	118
Rotat_Bonds	17
Unbranched_Chain	1
Chiral_Centers	4
ONatoms	12
HB_Donor	4
HB_Acceptor	8
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	12
Lipinski_Violations	3
XLogP3	0
XLogP	5.91
logP	7.7094
PSA	189.12
MR	238.844
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-91.81681
PM7_Total_Energy_ev	-9322.29813
PM7_Electronic_Energy_ev	-107731.4374
PM7_Dipole_Debye	5.81362
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.203
PM7_LUMO_Energy_ev	-0.875
PM7_COSMO_Area_square_ang	799.52
PM7_COSMO_Volue_cubic_ang	995.5
PM7_Electron_Affinity_ev	0.875
PM7_Ionization_Energy_ev	8.203
PM7_Energy_Gap_ev	7.328
PM7_Global_Hardness_ev	3.664
PM7_Global_Softness_ev	0.27292576419213976
PM7_Chemical_Potential_ev	-4.539
PM7_Electronigativity_ev	4.539
PM7_Back_Donation_Energy_ev	-0.916
PM7_Electrophilicity_ev	2.8114793941048033
OPENEYE_Name	(2~{S},4~{R})-4-hydroxy-1-[(2~{S})-2-[[2-[1-[4-[6-(2-hydroxyphenyl)pyridazin-4-yl]phenyl]-4-piperidyl]acetyl]amino]-3,3-dimethyl-butanoyl]-~{N}-[(1~{S})-1-[4-(4-methylthiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
SMILES	c1ccc(c(c1)c2cc(cnn2)c3ccc(cc3)N4CCC(CC4)CC(=O)NC(C(=O)N5CC(CC5C(=O)NC(c6ccc(cc6)c7c(ncs7)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)CC1CCN(CC1)c1ccc(cc1)c1cnnc(c1)c1ccccc1O
InChI	1/C46H53N7O5S/c1-28(31-10-12-33(13-11-31)42-29(2)47-27-59-42)49-44(57)39-24-36(54)26-53(39)45(58)43(46(3,4)5)50-41(56)22-30-18-20-52(21-19-30)35-16-14-32(15-17-35)34-23-38(51-48-25-34)37-8-6-7-9-40(37)55/h6-17,23,25,27-28,30,36,39,43,54-55H,18-22,24,26H2,1-5H3,(H,49,57)(H,50,56)/f/h49-50H
InChI_3D	1S/C46H53N7O5S/c1-28(31-10-12-33(13-11-31)42-29(2)47-27-59-42)49-44(57)39-24-36(54)26-53(39)45(58)43(46(3,4)5)50-41(56)22-30-18-20-52(21-19-30)35-16-14-32(15-17-35)34-23-38(51-48-25-34)37-8-6-7-9-40(37)55/h6-17,23,25,27-28,30,36,39,43,54-55H,18-22,24,26H2,1-5H3,(H,49,57)(H,50,56)/t28-,36+,39-,43+/m0/s1
AuxInfo	1/1/N:39,38,40,41,42,1,2,3,12,8,9,4,5,6,7,10,11,29,30,32,33,43,13,31,14,34,15,44,25,36,20,16,17,19,21,37,18,23,35,22,28,24,45,26,27,46,48,47,52,53,49,50,51,58,57,56,54,55,59/E:(3,4,5)(10,11)(12,13)(14,15)(16,17)(18,19)(20,21)/F:m/E:m/rA:112cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;;d4;s5;d6;s7;s2;;;;s6d7;s4d5;d3;d13s14s16;s8d9;s10d11;d12s18;s13s18;s17;d24;;;;;;;s29;s30;;s26s31;s29s30;s31s34;s25;;;;;s28s36;s20s39;s27;s40s41s42s45;d14;d15s25;d23s47;s21s32s33;s27s34s35;s26s44;s28s45;d26;d27;d28;s22;s37;s15s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s36;s37;s38;s38;s38;s39;s39;s39;s40;s40;s40;s41;s41;s41;s42;s42;s42;s43;s43;s44;s45;s52;s53;s57;s58;/rC:-2.6026,1.4924,0;-2.6113,2.4924,0;-1.735,.9949,0;-.6826,-9.0465,0;-2.124,-10.0123,0;1.7349,-1.9951,0;-.0001,-1.9951,0;-.1231,-9.8816,0;-1.5645,-10.8474,0;1.7349,-3.0003,0;-.0001,-3.0003,0;-1.7437,3.0001,0;;1.7348,0,0;-2.6791,-6.7273,0;.8674,-1.4976,0;-1.6803,-9.1161,0;-.8675,1.5026,0;.8674,-.4976,0;-.5612,-10.7863,0;.8674,-3.508,0;-.8674,2.5077,0;0,1.0051,0;-2.2369,-8.2853,0;-3.2363,-8.2504,0;2.1411,-12.1246,0;3.4934,-9.8627,0;2.633,-8.6267,0;-.0001,-6.0209,0;1.7349,-6.0209,0;3.4367,-12.4533,0;-.0001,-5.0157,0;1.7349,-5.0157,0;4.5677,-11.2907,0;2.9718,-11.568,0;.8674,-6.5184,0;4.4235,-12.2818,0;-3.853,-9.0375,0;.9695,-13.0709,0;5.7934,-7.9366,0;5.6688,-9.3453,0;4.3847,-7.812,0;1.991,-7.8601,0;.4129,-12.2401,0;4.26,-9.2207,0;5.0267,-8.5787,0;1.7348,1.0051,0;-3.5097,-7.287,0;.8674,1.5126,0;.8674,-4.508,0;3.6661,-10.8477,0;1.2436,-11.6835,0;3.618,-8.454,0;2.2077,-13.1224,0;2.554,-9.5198,0;2.2901,-9.5661,0;-.0043,3.0128,0;6.1721,-12.3501,0;-1.889,-7.3475,0;-3.0341,1.2399,0;-3.0461,2.7392,0;-1.7329,.4949,0;-.4627,-8.5975,0;-2.623,-10.0449,0;2.1675,-1.7445,0;-.4328,-1.7445,0;.3757,-9.8468,0;-1.7864,-11.2954,0;2.1686,-3.249,0;-.4338,-3.249,0;-1.7481,3.5,0;-.4327,-.2506,0;2.1675,-.2506,0;-2.6609,-6.2276,0;-.1702,-6.4911,0;-.4926,-5.9346,0;2.2274,-5.9346,0;1.905,-6.4911,0;3.5729,-12.9344,0;2.9724,-12.6386,0;-.4923,-5.1035,0;-.173,-4.5465,0;1.9078,-4.5465,0;2.2271,-5.1035,0;4.7404,-10.8215,0;5.0524,-11.4137,0;2.6508,-11.1846,0;.5464,-6.9017,0;4.4567,-12.7807,0;-4.2466,-8.7292,0;-3.4595,-9.3459,0;-4.1614,-9.4311,0;1.3849,-12.7926,0;.5541,-13.3492,0;1.2478,-13.4862,0;5.4724,-7.5533,0;6.1144,-8.3199,0;6.1767,-7.6156,0;6.0521,-9.0243,0;5.2854,-9.6663,0;5.9898,-9.7287,0;4.0013,-8.133,0;4.768,-7.491,0;4.0636,-7.4287,0;1.6076,-8.1811,0;2.3743,-7.539,0;-.0025,-12.5184,0;4.5811,-9.604,0;1.2103,-11.1846,0;3.7895,-7.9844,0;-.0072,3.5128,0;6.4051,-12.7925,0;
Duplicates	CHEMBL5199901
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199901.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199901.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199901.sdf