CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198546 (2541470)

Formula C₃₇H₄₀N₄O₄S

MW 636.81

InChIKey KJIFXWBFZRPVFW-ZEAXPUFNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 86

Number_Heavy_Atoms 46

Number_Rings 5

Number_Bonds 90

Rotat_Bonds 15

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 8

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 2

XLogP3 0

XLogP 5.08

logP 7.1002

PSA 107.2

MR 188.665

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -51.16317

PM7_Total_Energy_ev -7186.31505

PM7_Electronic_Energy_ev -79710.10946

PM7_Dipole_Debye 6.95927

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.237

PM7_LUMO_Energy_ev -0.376

PM7_COSMO_Area_square_ang 599.01

PM7_COSMO_Volue_cubic_ang 804.95

PM7_Electron_Affinity_ev 0.376

PM7_Ionization_Energy_ev 8.237

PM7_Energy_Gap_ev 7.861

PM7_Global_Hardness_ev 3.9305

PM7_Global_Softness_ev 0.25442055718102025

PM7_Chemical_Potential_ev -4.3065

PM7_Electronigativity_ev 4.3065

PM7_Back_Donation_Energy_ev -0.982625

PM7_Electrophilicity_ev 2.359234480346012

OPENEYE_Name ~{N}-[(1~{S})-2-[[(~{E},1~{S})-3-(benzenesulfonyl)-1-(2-phenylethyl)allyl]amino]-1-benzyl-2-oxo-ethyl]-4-phenyl-piperazine-1-carboxamide

SMILES c1ccc(cc1)CCC(C=CS(=O)(=O)c2ccccc2)NC(=O)C(Cc3ccccc3)NC(=O)N4CCN(CC4)c5ccccc5

Canonical_SMILES O=C([C@@H](NC(=O)N1CCN(CC1)c1ccccc1)Cc1ccccc1)N[C@H](/C=C/S(=O)(=O)c1ccccc1)CCc1ccccc1

InChI 1/C37H40N4O4S/c42-36(38-32(22-21-30-13-5-1-6-14-30)23-28-46(44,45)34-19-11-4-12-20-34)35(29-31-15-7-2-8-16-31)39-37(43)41-26-24-40(25-27-41)33-17-9-3-10-18-33/h1-20,23,28,32,35H,21-22,24-27,29H2,(H,38,42)(H,39,43)/f/h38-39H

InChI_3D 1S/C37H40N4O4S/c42-36(38-32(22-21-30-13-5-1-6-14-30)23-28-46(44,45)34-19-11-4-12-20-34)35(29-31-15-7-2-8-16-31)39-37(43)41-26-24-40(25-27-41)33-17-9-3-10-18-33/h1-20,23,28,32,35H,21-22,24-27,29H2,(H,38,42)(H,39,43)/b28-23+/t32-,35-/m0/s1

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,33,35,25,29,30,31,32,26,34,21,22,36,23,24,37,27,28,40,41,38,39,42,43,44,45,46/E:(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(24,25)(26,27)(44,45)/F:m/E:m/CRV:46.6/rA:86cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s1;d2;s2;d3;s3;d4;s4;s5;d6;s7;d8;s9;d10;s11;d12;d13s14;d15s16;d17s18;d19s20;;w25;;;;;s29;s30;s21;s22;s33;s25s35;s27s34;s23s29s30;s28s31s32;s27s36;s28s37;d27;d28;;;s24s26d44d45;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s25;s26;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s37;s40;s41;/rC:-2.4986,9.889,0;1.0014,7.773,0;.8674,-3.508,0;-3.3647,-.6318,0;-3.3661,9.3915,0;-1.6311,9.3915,0;.1339,7.2755,0;1.8689,7.2755,0;-.0001,-3.0105,0;1.7349,-3.0105,0;-4.2322,-.1343,0;-2.4972,-.1343,0;-3.3661,8.3863,0;-1.6311,8.3863,0;.1339,6.2703,0;1.8689,6.2703,0;-.0001,-2.0053,0;1.7349,-2.0053,0;-4.2322,.8709,0;-2.4972,.8709,0;-2.4986,7.8786,0;1.0014,5.7626,0;.8674,-1.4976,0;-3.3647,1.3786,0;-2.4986,3.8786,0;-3.3647,3.3786,0;-.9986,4.0126,0;.8674,2.5126,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;-2.4986,6.8786,0;1.0014,4.0126,0;-2.4986,5.8786,0;-2.4986,4.8786,0;.0014,4.0126,0;.8674,-.4976,0;.8674,1.5126,0;-1.4986,4.8786,0;.0014,3.0126,0;-1.4986,3.1466,0;1.7334,3.0126,0;-4.3647,2.3786,0;-2.3647,2.3786,0;-3.3647,2.3786,0;-2.4986,10.389,0;1.0014,8.273,0;.8674,-4.008,0;-3.3647,-1.1318,0;-3.7988,9.6422,0;-1.1985,9.6422,0;-.2988,7.5261,0;2.3015,7.5261,0;-.4328,-3.2611,0;2.1675,-3.2611,0;-4.6648,-.3849,0;-2.0645,-.3849,0;-3.7999,8.1376,0;-1.1974,8.1376,0;-.2999,6.0216,0;2.3026,6.0216,0;-.4338,-1.7566,0;2.1686,-1.7566,0;-4.6659,1.1196,0;-2.0634,1.1196,0;-2.0656,3.6286,0;-3.7977,3.6286,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;-2.9986,6.8786,0;-1.9986,6.8786,0;1.0014,3.5126,0;1.5014,4.0126,0;-2.9986,5.8786,0;-1.9986,5.8786,0;-2.9986,4.8786,0;.0014,4.5126,0;-1.2486,5.3116,0;-.4316,2.7626,0;

Duplicates CHEMBL5198546

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198546.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198546.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198546.sdf

Formula	C₃₇H₄₀N₄O₄S
MW	636.81
InChIKey	KJIFXWBFZRPVFW-ZEAXPUFNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	86
Number_Heavy_Atoms	46
Number_Rings	5
Number_Bonds	90
Rotat_Bonds	15
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	8
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	2
XLogP3	0
XLogP	5.08
logP	7.1002
PSA	107.2
MR	188.665
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-51.16317
PM7_Total_Energy_ev	-7186.31505
PM7_Electronic_Energy_ev	-79710.10946
PM7_Dipole_Debye	6.95927
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.237
PM7_LUMO_Energy_ev	-0.376
PM7_COSMO_Area_square_ang	599.01
PM7_COSMO_Volue_cubic_ang	804.95
PM7_Electron_Affinity_ev	0.376
PM7_Ionization_Energy_ev	8.237
PM7_Energy_Gap_ev	7.861
PM7_Global_Hardness_ev	3.9305
PM7_Global_Softness_ev	0.25442055718102025
PM7_Chemical_Potential_ev	-4.3065
PM7_Electronigativity_ev	4.3065
PM7_Back_Donation_Energy_ev	-0.982625
PM7_Electrophilicity_ev	2.359234480346012
OPENEYE_Name	~{N}-[(1~{S})-2-[[(~{E},1~{S})-3-(benzenesulfonyl)-1-(2-phenylethyl)allyl]amino]-1-benzyl-2-oxo-ethyl]-4-phenyl-piperazine-1-carboxamide
SMILES	c1ccc(cc1)CCC(C=CS(=O)(=O)c2ccccc2)NC(=O)C(Cc3ccccc3)NC(=O)N4CCN(CC4)c5ccccc5
Canonical_SMILES	O=C([C@@H](NC(=O)N1CCN(CC1)c1ccccc1)Cc1ccccc1)N[C@H](/C=C/S(=O)(=O)c1ccccc1)CCc1ccccc1
InChI	1/C37H40N4O4S/c42-36(38-32(22-21-30-13-5-1-6-14-30)23-28-46(44,45)34-19-11-4-12-20-34)35(29-31-15-7-2-8-16-31)39-37(43)41-26-24-40(25-27-41)33-17-9-3-10-18-33/h1-20,23,28,32,35H,21-22,24-27,29H2,(H,38,42)(H,39,43)/f/h38-39H
InChI_3D	1S/C37H40N4O4S/c42-36(38-32(22-21-30-13-5-1-6-14-30)23-28-46(44,45)34-19-11-4-12-20-34)35(29-31-15-7-2-8-16-31)39-37(43)41-26-24-40(25-27-41)33-17-9-3-10-18-33/h1-20,23,28,32,35H,21-22,24-27,29H2,(H,38,42)(H,39,43)/b28-23+/t32-,35-/m0/s1
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,33,35,25,29,30,31,32,26,34,21,22,36,23,24,37,27,28,40,41,38,39,42,43,44,45,46/E:(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(24,25)(26,27)(44,45)/F:m/E:m/CRV:46.6/rA:86cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s1;d2;s2;d3;s3;d4;s4;s5;d6;s7;d8;s9;d10;s11;d12;d13s14;d15s16;d17s18;d19s20;;w25;;;;;s29;s30;s21;s22;s33;s25s35;s27s34;s23s29s30;s28s31s32;s27s36;s28s37;d27;d28;;;s24s26d44d45;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s25;s26;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s37;s40;s41;/rC:-2.4986,9.889,0;1.0014,7.773,0;.8674,-3.508,0;-3.3647,-.6318,0;-3.3661,9.3915,0;-1.6311,9.3915,0;.1339,7.2755,0;1.8689,7.2755,0;-.0001,-3.0105,0;1.7349,-3.0105,0;-4.2322,-.1343,0;-2.4972,-.1343,0;-3.3661,8.3863,0;-1.6311,8.3863,0;.1339,6.2703,0;1.8689,6.2703,0;-.0001,-2.0053,0;1.7349,-2.0053,0;-4.2322,.8709,0;-2.4972,.8709,0;-2.4986,7.8786,0;1.0014,5.7626,0;.8674,-1.4976,0;-3.3647,1.3786,0;-2.4986,3.8786,0;-3.3647,3.3786,0;-.9986,4.0126,0;.8674,2.5126,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;-2.4986,6.8786,0;1.0014,4.0126,0;-2.4986,5.8786,0;-2.4986,4.8786,0;.0014,4.0126,0;.8674,-.4976,0;.8674,1.5126,0;-1.4986,4.8786,0;.0014,3.0126,0;-1.4986,3.1466,0;1.7334,3.0126,0;-4.3647,2.3786,0;-2.3647,2.3786,0;-3.3647,2.3786,0;-2.4986,10.389,0;1.0014,8.273,0;.8674,-4.008,0;-3.3647,-1.1318,0;-3.7988,9.6422,0;-1.1985,9.6422,0;-.2988,7.5261,0;2.3015,7.5261,0;-.4328,-3.2611,0;2.1675,-3.2611,0;-4.6648,-.3849,0;-2.0645,-.3849,0;-3.7999,8.1376,0;-1.1974,8.1376,0;-.2999,6.0216,0;2.3026,6.0216,0;-.4338,-1.7566,0;2.1686,-1.7566,0;-4.6659,1.1196,0;-2.0634,1.1196,0;-2.0656,3.6286,0;-3.7977,3.6286,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;-2.9986,6.8786,0;-1.9986,6.8786,0;1.0014,3.5126,0;1.5014,4.0126,0;-2.9986,5.8786,0;-1.9986,5.8786,0;-2.9986,4.8786,0;.0014,4.5126,0;-1.2486,5.3116,0;-.4316,2.7626,0;
Duplicates	CHEMBL5198546
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198546.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198546.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198546.sdf