CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191034 (2533308)

Formula C₃₂H₃₁N₃O₄S

MW 553.67

InChIKey SHMRICMVKAELDF-YNDYHMGXNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 71

Number_Heavy_Atoms 40

Number_Rings 4

Number_Bonds 74

Rotat_Bonds 14

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 7

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 1

XLogP3 0

XLogP 4.46

logP 6.7341

PSA 113.61

MR 156.215

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -50.01964

PM7_Total_Energy_ev -6264.50068

PM7_Electronic_Energy_ev -61805.02682

PM7_Dipole_Debye 5.12063

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.653

PM7_LUMO_Energy_ev -0.741

PM7_COSMO_Area_square_ang 541

PM7_COSMO_Volue_cubic_ang 678.29

PM7_Electron_Affinity_ev 0.741

PM7_Ionization_Energy_ev 9.653

PM7_Energy_Gap_ev 8.912

PM7_Global_Hardness_ev 4.456

PM7_Global_Softness_ev 0.2244165170556553

PM7_Chemical_Potential_ev -5.197

PM7_Electronigativity_ev 5.197

PM7_Back_Donation_Energy_ev -1.114

PM7_Electrophilicity_ev 3.030611422800718

OPENEYE_Name ~{N}-[[2-[[(~{E},1~{S})-3-benzylsulfonyl-1-(2-phenylethyl)allyl]carbamoyl]phenyl]methyl]pyridine-4-carboxamide

SMILES c1ccc(cc1)CCC(C=CS(=O)(=O)Cc2ccccc2)NC(=O)c3ccccc3CNC(=O)c4ccncc4

Canonical_SMILES O=C(c1ccncc1)NCc1ccccc1C(=O)N[C@H](/C=C/S(=O)(=O)Cc1ccccc1)CCc1ccccc1

InChI 1/C32H31N3O4S/c36-31(27-17-20-33-21-18-27)34-23-28-13-7-8-14-30(28)32(37)35-29(16-15-25-9-3-1-4-10-25)19-22-40(38,39)24-26-11-5-2-6-12-26/h1-14,17-22,29H,15-16,23-24H2,(H,34,36)(H,35,37)/f/h34-35H

InChI_3D 1S/C32H31N3O4S/c36-31(27-17-20-33-21-18-27)34-23-28-13-7-8-14-30(28)32(37)35-29(16-15-25-9-3-1-4-10-25)19-22-40(38,39)24-26-11-5-2-6-12-26/h1-14,17-22,29H,15-16,23-24H2,(H,34,36)(H,35,37)/b22-19+/t29-/m0/s1

AuxInfo 1/1/N:1,2,4,5,6,7,8,3,10,11,12,13,14,9,28,31,15,16,24,17,18,25,29,30,21,22,20,23,32,19,27,26,33,34,35,37,36,38,39,40/E:(3,4)(5,6)(9,10)(11,12)(17,18)(20,21)(38,39)/F:m/E:m/CRV:40.6/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;s2;d3;s3;s4;d5;s6;d7;s8;;;d15;s16;d9;s15d16;d10s11;d12s13;d14s19;;w24;s19;s20;s21;s23;s22;s28;s24s31;s17d18;s27s29;s26s32;d26;d27;;;s25s30d38d39;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s24;s25;s28;s28;s29;s29;s30;s30;s31;s31;s32;s34;s35;/rC:9.3553,-4.2301,0;-2.1629,-5.1301,0;4.3391,-.2448,0;8.8603,-5.099,0;8.8552,-3.364,0;-1.6629,-5.9961,0;-1.668,-4.2611,0;3.4745,.2577,0;4.342,-1.2448,0;7.8552,-5.102,0;7.85,-3.367,0;-.6577,-5.9932,0;-.6628,-4.2582,0;2.604,-.2449,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;3.4715,-1.7474,0;;7.3449,-4.236,0;-.1525,-5.1242,0;2.5981,-1.25,0;3.3449,-4.2478,0;2.8475,-5.1153,0;3.4745,-2.7474,0;0,-1.75,0;6.3449,-4.239,0;1.7321,-1.75,0;.8475,-5.1212,0;5.3449,-4.2419,0;4.3449,-4.2449,0;0,2.0104,0;.866,-2.25,0;4.342,-3.2449,0;2.6099,-3.25,0;-.866,-2.25,0;1.8445,-4.1183,0;1.8504,-6.1183,0;1.8475,-5.1183,0;9.8553,-4.2286,0;-2.6629,-5.1316,0;4.7721,.0052,0;9.1123,-5.5309,0;9.1046,-2.9307,0;-1.9122,-6.4295,0;-1.9199,-3.8292,0;3.4753,.7577,0;4.7754,-1.4942,0;7.6077,-5.5365,0;7.6,-2.934,0;-.4077,-6.4262,0;-.4153,-3.8237,0;2.1717,.0064,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.0936,-3.8155,0;3.0987,-5.5476,0;6.3464,-4.739,0;6.3434,-3.739,0;1.4821,-1.317,0;1.9821,-2.183,0;.849,-5.6212,0;.846,-4.6212,0;5.3464,-4.7419,0;5.3434,-3.7419,0;4.3464,-4.7449,0;.866,-2.75,0;4.7742,-2.9936,0;

Duplicates CHEMBL5191034

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191034.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191034.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191034.sdf

Formula	C₃₂H₃₁N₃O₄S
MW	553.67
InChIKey	SHMRICMVKAELDF-YNDYHMGXNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	71
Number_Heavy_Atoms	40
Number_Rings	4
Number_Bonds	74
Rotat_Bonds	14
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	7
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	1
XLogP3	0
XLogP	4.46
logP	6.7341
PSA	113.61
MR	156.215
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-50.01964
PM7_Total_Energy_ev	-6264.50068
PM7_Electronic_Energy_ev	-61805.02682
PM7_Dipole_Debye	5.12063
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.653
PM7_LUMO_Energy_ev	-0.741
PM7_COSMO_Area_square_ang	541
PM7_COSMO_Volue_cubic_ang	678.29
PM7_Electron_Affinity_ev	0.741
PM7_Ionization_Energy_ev	9.653
PM7_Energy_Gap_ev	8.912
PM7_Global_Hardness_ev	4.456
PM7_Global_Softness_ev	0.2244165170556553
PM7_Chemical_Potential_ev	-5.197
PM7_Electronigativity_ev	5.197
PM7_Back_Donation_Energy_ev	-1.114
PM7_Electrophilicity_ev	3.030611422800718
OPENEYE_Name	~{N}-[[2-[[(~{E},1~{S})-3-benzylsulfonyl-1-(2-phenylethyl)allyl]carbamoyl]phenyl]methyl]pyridine-4-carboxamide
SMILES	c1ccc(cc1)CCC(C=CS(=O)(=O)Cc2ccccc2)NC(=O)c3ccccc3CNC(=O)c4ccncc4
Canonical_SMILES	O=C(c1ccncc1)NCc1ccccc1C(=O)N[C@H](/C=C/S(=O)(=O)Cc1ccccc1)CCc1ccccc1
InChI	1/C32H31N3O4S/c36-31(27-17-20-33-21-18-27)34-23-28-13-7-8-14-30(28)32(37)35-29(16-15-25-9-3-1-4-10-25)19-22-40(38,39)24-26-11-5-2-6-12-26/h1-14,17-22,29H,15-16,23-24H2,(H,34,36)(H,35,37)/f/h34-35H
InChI_3D	1S/C32H31N3O4S/c36-31(27-17-20-33-21-18-27)34-23-28-13-7-8-14-30(28)32(37)35-29(16-15-25-9-3-1-4-10-25)19-22-40(38,39)24-26-11-5-2-6-12-26/h1-14,17-22,29H,15-16,23-24H2,(H,34,36)(H,35,37)/b22-19+/t29-/m0/s1
AuxInfo	1/1/N:1,2,4,5,6,7,8,3,10,11,12,13,14,9,28,31,15,16,24,17,18,25,29,30,21,22,20,23,32,19,27,26,33,34,35,37,36,38,39,40/E:(3,4)(5,6)(9,10)(11,12)(17,18)(20,21)(38,39)/F:m/E:m/CRV:40.6/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;s2;d3;s3;s4;d5;s6;d7;s8;;;d15;s16;d9;s15d16;d10s11;d12s13;d14s19;;w24;s19;s20;s21;s23;s22;s28;s24s31;s17d18;s27s29;s26s32;d26;d27;;;s25s30d38d39;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s24;s25;s28;s28;s29;s29;s30;s30;s31;s31;s32;s34;s35;/rC:9.3553,-4.2301,0;-2.1629,-5.1301,0;4.3391,-.2448,0;8.8603,-5.099,0;8.8552,-3.364,0;-1.6629,-5.9961,0;-1.668,-4.2611,0;3.4745,.2577,0;4.342,-1.2448,0;7.8552,-5.102,0;7.85,-3.367,0;-.6577,-5.9932,0;-.6628,-4.2582,0;2.604,-.2449,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;3.4715,-1.7474,0;;7.3449,-4.236,0;-.1525,-5.1242,0;2.5981,-1.25,0;3.3449,-4.2478,0;2.8475,-5.1153,0;3.4745,-2.7474,0;0,-1.75,0;6.3449,-4.239,0;1.7321,-1.75,0;.8475,-5.1212,0;5.3449,-4.2419,0;4.3449,-4.2449,0;0,2.0104,0;.866,-2.25,0;4.342,-3.2449,0;2.6099,-3.25,0;-.866,-2.25,0;1.8445,-4.1183,0;1.8504,-6.1183,0;1.8475,-5.1183,0;9.8553,-4.2286,0;-2.6629,-5.1316,0;4.7721,.0052,0;9.1123,-5.5309,0;9.1046,-2.9307,0;-1.9122,-6.4295,0;-1.9199,-3.8292,0;3.4753,.7577,0;4.7754,-1.4942,0;7.6077,-5.5365,0;7.6,-2.934,0;-.4077,-6.4262,0;-.4153,-3.8237,0;2.1717,.0064,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.0936,-3.8155,0;3.0987,-5.5476,0;6.3464,-4.739,0;6.3434,-3.739,0;1.4821,-1.317,0;1.9821,-2.183,0;.849,-5.6212,0;.846,-4.6212,0;5.3464,-4.7419,0;5.3434,-3.7419,0;4.3464,-4.7449,0;.866,-2.75,0;4.7742,-2.9936,0;
Duplicates	CHEMBL5191034
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191034.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191034.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191034.sdf