CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188765_p7 (2530765)

Formula C₅₄H₅₄F₂N₁₁O₉S₂

MW 1103.21

InChIKey WOFABKVIDFSZAK-QQVLXVDYNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 132

Number_Heavy_Atoms 78

Number_Rings 9

Number_Bonds 140

Rotat_Bonds 24

Unbranched_Chain 4

Chiral_Centers 3

ONatoms 20

HB_Donor 5

HB_Acceptor 11

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 11

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 20

Lipinski_Violations 4

XLogP3 0

XLogP 6.77

logP 9.4305

PSA 304.76

MR 289.1

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -104.36737

PM7_Total_Energy_ev -13343.73546

PM7_Electronic_Energy_ev -198954.03533

PM7_Dipole_Debye 29.91349

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.641

PM7_LUMO_Energy_ev -4.674

PM7_COSMO_Area_square_ang 786.44

PM7_COSMO_Volue_cubic_ang 1279.33

PM7_Electron_Affinity_ev 4.674

PM7_Ionization_Energy_ev 10.641

PM7_Energy_Gap_ev 5.967

PM7_Global_Hardness_ev 2.9835

PM7_Global_Softness_ev 0.33517680576504105

PM7_Chemical_Potential_ev -7.6575

PM7_Electronigativity_ev 7.6575

PM7_Back_Donation_Energy_ev -0.745875

PM7_Electrophilicity_ev 9.826932503770738

OPENEYE_Name (2~{S},4~{R})-1-[(2~{R})-2-[4-[[3-[5-[6-[5-[(2,4-difluorophenyl)sulfonylamino]-6-methoxy-3-pyridyl]imidazo[1,2-a]pyridin-1-ium-3-yl]-1,3,4-oxadiazol-2-yl]benzoyl]amino]butanoylamino]-3,3-dimethyl-butanoyl]-4-hydroxy-~{N}-[[4-(4-methylthiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

SMILES c1cc(cc(c1)C(=O)NCCCC(=O)NC(C(=O)N2CC(CC2C(=O)NCc3ccc(cc3)c4c(ncs4)C)O)C(C)(C)C)c5nnc(o5)c6c[nH+]c7n6cc(cc7)c8cc(c(nc8)OC)NS(=O)(=O)c9ccc(cc9F)F

Canonical_SMILES COc1ncc(cc1NS(=O)(=O)c1ccc(cc1F)F)c1ccc2n(c1)c(c[nH]2)c1nnc(o1)c1cccc(c1)C(=O)NCCCC(=O)N[C@H](C(C)(C)C)C(=O)N1C[C@@H](C[C@H]1C(=O)NCc1ccc(cc1)c1scnc1C)O

InChI 1/C54H53F2N11O9S2/c1-30-46(77-29-61-30)32-13-11-31(12-14-32)24-59-49(71)41-23-38(68)28-67(41)53(72)47(54(2,3)4)62-45(69)10-7-19-57-48(70)33-8-6-9-34(20-33)50-63-64-52(76-50)42-26-58-44-18-15-35(27-66(42)44)36-21-40(51(75-5)60-25-36)65-78(73,74)43-17-16-37(55)22-39(43)56/h6,8-9,11-18,20-22,25-27,29,38,41,47,65,68H,7,10,19,23-24,28H2,1-5H3,(H,57,70)(H,59,71)(H,62,69)/p+1/fC54H54F2N11O9S2/h57-59,62H/q+1

InChI_3D 1S/C54H54F2N11O9S2/c1-30-46(77-29-61-30)32-13-11-31(12-14-32)24-59-49(71)41-23-38(68)28-67(41)53(72)47(54(2,3)4)62-45(69)10-7-19-57-48(70)33-8-6-9-34(20-33)50-63-64-52(76-50)42-26-58-44-18-15-35(27-66(42)44)36-21-40(51(75-5)60-25-36)65-78(73,74)43-17-16-37(55)22-39(43)56/h6,8-9,11-18,20-22,25-27,29,38,41,47,58,65,68H,7,10,19,23-24,28H2,1-5H3,(H,57,70)(H,59,71)(H,62,69)/t38-,41+,47+/m1/s1

AuxInfo 1/1/N:44,45,46,47,48,1,51,5,2,50,6,7,3,4,33,8,9,32,52,10,11,12,40,49,13,14,34,41,15,27,20,16,19,17,35,18,22,43,23,21,42,25,24,31,39,26,53,36,37,29,28,30,38,54,75,76,63,56,64,55,57,65,58,59,62,60,61,73,69,66,67,68,70,71,74,72,77,78/E:(2,3,4)(11,12)(13,14)(73,74)/F:m/E:m/CRV:78.6/rA:132cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NNNNNNNNNOOOOOOOOOFFSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;d3;s4;;d8;;;;;;;s3d4;s2d10;d11s13;d5s10;s6d7;s11;s8d12;s12;s9d23;d14;s16;d26;d21;s17;s25;;s31;d32;;s18s33d34;s19;;;;;;s37s40;s40s41;s27;;;;;s20;s39;s50;s51;s38;s45s46s47s53;d13s28;s14d31;d15s27;d29;d30s58;s25s31s34;s38s41s42;s21;s36s52;s37s49;s39s53;d36;d37;d38;d39;;;s29s30;s43;s28s48;s22;s23;s15s26;s24s62d70d71;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s32;s33;s34;s40;s40;s41;s41;s42;s43;s44;s44;s44;s45;s45;s45;s46;s46;s46;s47;s47;s47;s48;s48;s48;s49;s49;s50;s50;s51;s51;s52;s52;s53;s62;s63;s64;s65;s73;s56;/rC:5.4626,-5.757,0;4.6572,-5.1642,0;14.897,-9.4335,0;16.55,-8.9064,0;6.3823,-5.3512,0;14.5916,-8.4758,0;16.2446,-7.9487,0;.8983,-7.2585,0;.0256,-6.7596,0;5.6818,-3.7638,0;-.8654,-2.507,0;1.7593,-5.7522,0;-1.7373,-1.0069,0;3.2858,-.5036,0;17.1228,-11.9125,0;15.8747,-9.6439,0;4.7622,-4.1696,0;-.8653,-1.507,0;6.4965,-4.3525,0;15.2638,-7.7286,0;-1.7285,-3.012,0;1.7607,-6.7523,0;.8866,-5.2534,0;.0153,-5.7546,0;2.6938,-1.3184,0;16.1785,-10.5966,0;15.5839,-11.4007,0;-2.6005,-2.5119,0;3.9543,-3.5804,0;3.0028,-2.2695,0;1.736,0,0;.868,.5079,0;;.868,-1.5037,0;0,-1.0058,0;7.4114,-3.9488,0;15.3293,-5.0836,0;13.3045,-2.4415,0;11.878,-2.9245,0;15.7772,-3.2158,0;14.9747,-1.8063,0;14.7976,-3.4164,0;15.8867,-2.2203,0;14.5839,-11.3935,0;12.0933,.3032,0;13.4119,-.208,0;11.5822,-1.0154,0;-4.3325,-2.522,0;14.96,-6.7758,0;10.9632,-3.3282,0;10.0483,-3.7319,0;9.1334,-4.1356,0;12.9008,-1.5266,0;12.497,-.6117,0;-2.6093,-1.5068,0;2.6938,.311,0;16.1677,-12.2142,0;3.0008,-3.8871,0;2.4125,-3.0766,0;1.736,-1.0071,0;14.2986,-2.5493,0;-1.721,-4.762,0;8.2185,-4.5393,0;14.6562,-5.8231,0;11.9859,-1.9303,0;7.5192,-2.9547,0;16.3063,-5.2969,0;12.714,-3.2485,0;12.6851,-3.5149,0;-1.3491,-6.1265,0;-.3566,-4.3901,0;3.9551,-2.5758,0;16.4382,-.5594,0;-3.4636,-3.0169,0;2.6289,-7.2485,0;.8853,-4.2534,0;17.1291,-10.908,0;-.8528,-5.2583,0;5.408,-6.254,0;4.1998,-5.366,0;14.561,-9.8038,0;17.0383,-9.0137,0;6.7849,-5.6476,0;14.1028,-8.3707,0;16.5823,-7.5799,0;.9012,-7.7585,0;-.4056,-7.0128,0;5.7343,-3.2666,0;-.4316,-2.7558,0;2.1916,-5.501,0;-1.7372,-.5069,0;3.7858,-.5036,0;17.5252,-12.2092,0;.868,1.0079,0;-.4337,.2487,0;.8677,-2.0037,0;16.2772,-3.2186,0;15.8262,-3.7134,0;14.572,-1.51,0;15.2276,-1.3749,0;14.3401,-3.6182,0;16.3752,-2.327,0;14.5803,-11.8935,0;14.5875,-10.8935,0;14.0839,-11.3899,0;11.6359,.1013,0;12.5508,.505,0;11.8915,.7606,0;13.2101,.2495,0;13.6138,-.6654,0;13.8694,-.0061,0;11.784,-1.4729,0;11.3803,-.558,0;11.1247,-1.2173,0;-4.085,-2.0875,0;-4.58,-2.9564,0;-4.767,-2.2745,0;15.4364,-6.6239,0;14.4836,-6.9278,0;10.7613,-2.8707,0;11.165,-3.7856,0;9.8464,-3.2744,0;10.2501,-4.1893,0;8.9315,-3.6781,0;9.3352,-4.593,0;13.3582,-1.3247,0;-2.1529,-5.0139,0;8.1646,-5.0364,0;14.1677,-5.7165,0;11.5823,-1.6351,0;16.928,-.4587,0;2.8483,.7865,0;

Duplicates CHEMBL5188765_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188765_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188765_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188765_p7.sdf

Formula	C₅₄H₅₄F₂N₁₁O₉S₂
MW	1103.21
InChIKey	WOFABKVIDFSZAK-QQVLXVDYNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	132
Number_Heavy_Atoms	78
Number_Rings	9
Number_Bonds	140
Rotat_Bonds	24
Unbranched_Chain	4
Chiral_Centers	3
ONatoms	20
HB_Donor	5
HB_Acceptor	11
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	11
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	20
Lipinski_Violations	4
XLogP3	0
XLogP	6.77
logP	9.4305
PSA	304.76
MR	289.1
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-104.36737
PM7_Total_Energy_ev	-13343.73546
PM7_Electronic_Energy_ev	-198954.03533
PM7_Dipole_Debye	29.91349
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.641
PM7_LUMO_Energy_ev	-4.674
PM7_COSMO_Area_square_ang	786.44
PM7_COSMO_Volue_cubic_ang	1279.33
PM7_Electron_Affinity_ev	4.674
PM7_Ionization_Energy_ev	10.641
PM7_Energy_Gap_ev	5.967
PM7_Global_Hardness_ev	2.9835
PM7_Global_Softness_ev	0.33517680576504105
PM7_Chemical_Potential_ev	-7.6575
PM7_Electronigativity_ev	7.6575
PM7_Back_Donation_Energy_ev	-0.745875
PM7_Electrophilicity_ev	9.826932503770738
OPENEYE_Name	(2~{S},4~{R})-1-[(2~{R})-2-[4-[[3-[5-[6-[5-[(2,4-difluorophenyl)sulfonylamino]-6-methoxy-3-pyridyl]imidazo[1,2-a]pyridin-1-ium-3-yl]-1,3,4-oxadiazol-2-yl]benzoyl]amino]butanoylamino]-3,3-dimethyl-butanoyl]-4-hydroxy-~{N}-[[4-(4-methylthiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
SMILES	c1cc(cc(c1)C(=O)NCCCC(=O)NC(C(=O)N2CC(CC2C(=O)NCc3ccc(cc3)c4c(ncs4)C)O)C(C)(C)C)c5nnc(o5)c6c[nH+]c7n6cc(cc7)c8cc(c(nc8)OC)NS(=O)(=O)c9ccc(cc9F)F
Canonical_SMILES	COc1ncc(cc1NS(=O)(=O)c1ccc(cc1F)F)c1ccc2n(c1)c(c[nH]2)c1nnc(o1)c1cccc(c1)C(=O)NCCCC(=O)N[C@H](C(C)(C)C)C(=O)N1C[C@@H](C[C@H]1C(=O)NCc1ccc(cc1)c1scnc1C)O
InChI	1/C54H53F2N11O9S2/c1-30-46(77-29-61-30)32-13-11-31(12-14-32)24-59-49(71)41-23-38(68)28-67(41)53(72)47(54(2,3)4)62-45(69)10-7-19-57-48(70)33-8-6-9-34(20-33)50-63-64-52(76-50)42-26-58-44-18-15-35(27-66(42)44)36-21-40(51(75-5)60-25-36)65-78(73,74)43-17-16-37(55)22-39(43)56/h6,8-9,11-18,20-22,25-27,29,38,41,47,65,68H,7,10,19,23-24,28H2,1-5H3,(H,57,70)(H,59,71)(H,62,69)/p+1/fC54H54F2N11O9S2/h57-59,62H/q+1
InChI_3D	1S/C54H54F2N11O9S2/c1-30-46(77-29-61-30)32-13-11-31(12-14-32)24-59-49(71)41-23-38(68)28-67(41)53(72)47(54(2,3)4)62-45(69)10-7-19-57-48(70)33-8-6-9-34(20-33)50-63-64-52(76-50)42-26-58-44-18-15-35(27-66(42)44)36-21-40(51(75-5)60-25-36)65-78(73,74)43-17-16-37(55)22-39(43)56/h6,8-9,11-18,20-22,25-27,29,38,41,47,58,65,68H,7,10,19,23-24,28H2,1-5H3,(H,57,70)(H,59,71)(H,62,69)/t38-,41+,47+/m1/s1
AuxInfo	1/1/N:44,45,46,47,48,1,51,5,2,50,6,7,3,4,33,8,9,32,52,10,11,12,40,49,13,14,34,41,15,27,20,16,19,17,35,18,22,43,23,21,42,25,24,31,39,26,53,36,37,29,28,30,38,54,75,76,63,56,64,55,57,65,58,59,62,60,61,73,69,66,67,68,70,71,74,72,77,78/E:(2,3,4)(11,12)(13,14)(73,74)/F:m/E:m/CRV:78.6/rA:132cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NNNNNNNNNOOOOOOOOOFFSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;d3;s4;;d8;;;;;;;s3d4;s2d10;d11s13;d5s10;s6d7;s11;s8d12;s12;s9d23;d14;s16;d26;d21;s17;s25;;s31;d32;;s18s33d34;s19;;;;;;s37s40;s40s41;s27;;;;;s20;s39;s50;s51;s38;s45s46s47s53;d13s28;s14d31;d15s27;d29;d30s58;s25s31s34;s38s41s42;s21;s36s52;s37s49;s39s53;d36;d37;d38;d39;;;s29s30;s43;s28s48;s22;s23;s15s26;s24s62d70d71;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s32;s33;s34;s40;s40;s41;s41;s42;s43;s44;s44;s44;s45;s45;s45;s46;s46;s46;s47;s47;s47;s48;s48;s48;s49;s49;s50;s50;s51;s51;s52;s52;s53;s62;s63;s64;s65;s73;s56;/rC:5.4626,-5.757,0;4.6572,-5.1642,0;14.897,-9.4335,0;16.55,-8.9064,0;6.3823,-5.3512,0;14.5916,-8.4758,0;16.2446,-7.9487,0;.8983,-7.2585,0;.0256,-6.7596,0;5.6818,-3.7638,0;-.8654,-2.507,0;1.7593,-5.7522,0;-1.7373,-1.0069,0;3.2858,-.5036,0;17.1228,-11.9125,0;15.8747,-9.6439,0;4.7622,-4.1696,0;-.8653,-1.507,0;6.4965,-4.3525,0;15.2638,-7.7286,0;-1.7285,-3.012,0;1.7607,-6.7523,0;.8866,-5.2534,0;.0153,-5.7546,0;2.6938,-1.3184,0;16.1785,-10.5966,0;15.5839,-11.4007,0;-2.6005,-2.5119,0;3.9543,-3.5804,0;3.0028,-2.2695,0;1.736,0,0;.868,.5079,0;;.868,-1.5037,0;0,-1.0058,0;7.4114,-3.9488,0;15.3293,-5.0836,0;13.3045,-2.4415,0;11.878,-2.9245,0;15.7772,-3.2158,0;14.9747,-1.8063,0;14.7976,-3.4164,0;15.8867,-2.2203,0;14.5839,-11.3935,0;12.0933,.3032,0;13.4119,-.208,0;11.5822,-1.0154,0;-4.3325,-2.522,0;14.96,-6.7758,0;10.9632,-3.3282,0;10.0483,-3.7319,0;9.1334,-4.1356,0;12.9008,-1.5266,0;12.497,-.6117,0;-2.6093,-1.5068,0;2.6938,.311,0;16.1677,-12.2142,0;3.0008,-3.8871,0;2.4125,-3.0766,0;1.736,-1.0071,0;14.2986,-2.5493,0;-1.721,-4.762,0;8.2185,-4.5393,0;14.6562,-5.8231,0;11.9859,-1.9303,0;7.5192,-2.9547,0;16.3063,-5.2969,0;12.714,-3.2485,0;12.6851,-3.5149,0;-1.3491,-6.1265,0;-.3566,-4.3901,0;3.9551,-2.5758,0;16.4382,-.5594,0;-3.4636,-3.0169,0;2.6289,-7.2485,0;.8853,-4.2534,0;17.1291,-10.908,0;-.8528,-5.2583,0;5.408,-6.254,0;4.1998,-5.366,0;14.561,-9.8038,0;17.0383,-9.0137,0;6.7849,-5.6476,0;14.1028,-8.3707,0;16.5823,-7.5799,0;.9012,-7.7585,0;-.4056,-7.0128,0;5.7343,-3.2666,0;-.4316,-2.7558,0;2.1916,-5.501,0;-1.7372,-.5069,0;3.7858,-.5036,0;17.5252,-12.2092,0;.868,1.0079,0;-.4337,.2487,0;.8677,-2.0037,0;16.2772,-3.2186,0;15.8262,-3.7134,0;14.572,-1.51,0;15.2276,-1.3749,0;14.3401,-3.6182,0;16.3752,-2.327,0;14.5803,-11.8935,0;14.5875,-10.8935,0;14.0839,-11.3899,0;11.6359,.1013,0;12.5508,.505,0;11.8915,.7606,0;13.2101,.2495,0;13.6138,-.6654,0;13.8694,-.0061,0;11.784,-1.4729,0;11.3803,-.558,0;11.1247,-1.2173,0;-4.085,-2.0875,0;-4.58,-2.9564,0;-4.767,-2.2745,0;15.4364,-6.6239,0;14.4836,-6.9278,0;10.7613,-2.8707,0;11.165,-3.7856,0;9.8464,-3.2744,0;10.2501,-4.1893,0;8.9315,-3.6781,0;9.3352,-4.593,0;13.3582,-1.3247,0;-2.1529,-5.0139,0;8.1646,-5.0364,0;14.1677,-5.7165,0;11.5823,-1.6351,0;16.928,-.4587,0;2.8483,.7865,0;
Duplicates	CHEMBL5188765_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188765_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188765_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188765_p7.sdf