CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198555 (2541478)

Formula C₂₁H₂₂N₂O₄S

MW 398.48

InChIKey AGASBUGRMSJZTB-QWOVJGMINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 52

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.81

logP 3.6475

PSA 91.93

MR 109.787

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -94.64007

PM7_Total_Energy_ev -4606.05793

PM7_Electronic_Energy_ev -39369.50905

PM7_Dipole_Debye 8.25123

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.279

PM7_LUMO_Energy_ev -0.549

PM7_COSMO_Area_square_ang 375.97

PM7_COSMO_Volue_cubic_ang 471.71

PM7_Electron_Affinity_ev 0.549

PM7_Ionization_Energy_ev 9.279

PM7_Energy_Gap_ev 8.73

PM7_Global_Hardness_ev 4.365

PM7_Global_Softness_ev 0.2290950744558992

PM7_Chemical_Potential_ev -4.914

PM7_Electronigativity_ev 4.914

PM7_Back_Donation_Energy_ev -1.09125

PM7_Electrophilicity_ev 2.766024742268041

OPENEYE_Name ~{N}-(benzenesulfonyl)-4-phenyl-1-prop-2-enoyl-piperidine-4-carboxamide

SMILES c1ccc(cc1)C2(CCN(CC2)C(=O)C=C)C(=O)NS(=O)(=O)c3ccccc3

Canonical_SMILES C=CC(=O)N1CCC(CC1)(c1ccccc1)C(=O)NS(=O)(=O)c1ccccc1

InChI 1/C21H22N2O4S/c1-2-19(24)23-15-13-21(14-16-23,17-9-5-3-6-10-17)20(25)22-28(26,27)18-11-7-4-8-12-18/h2-12H,1,13-16H2,(H,22,25)/f/h22H

InChI_3D 1S/C21H22N2O4S/c1-2-19(24)23-15-13-21(14-16-23,17-9-5-3-6-10-17)20(25)22-28(26,27)18-11-7-4-8-12-18/h2-12H,1,13-16H2,(H,22,25)

AuxInfo 1/1/N:13,14,1,2,3,4,5,6,7,8,9,10,17,18,19,20,11,12,15,16,21,23,22,24,25,26,27,28/E:(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(26,27)/F:m/E:m/CRV:28.6/rA:50nCCCCCCCCCCCCCCCCCCCCCNNOOOOSHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;d13;s14;;;;s17;s18;s11s16s17s18;s15s19s20;s16;d15;d16;;;s12s23d26d27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s13;s13;s14;s17;s17;s18;s18;s19;s19;s20;s20;s23;/rC:2.4144,-2.883,0;-4.6834,-4.2436,0;1.4298,-3.0585,0;2.76,-1.9446,0;-3.6989,-4.4192,0;-5.0291,-3.3052,0;.7845,-2.2879,0;2.1146,-1.1739,0;-3.0535,-3.6485,0;-4.3837,-2.5346,0;1.1236,-1.3417,0;-3.3926,-2.7023,0;-.866,4.5104,0;-.866,3.5104,0;0,3.0104,0;-1.1236,-1.3417,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-2.1086,-1.169,0;.866,3.5104,0;-.7807,-2.281,0;-1.9839,-2.5777,0;-3.5173,-1.2936,0;-2.7506,-1.9356,0;2.7354,-3.2663,0;-5.0044,-4.6269,0;1.2591,-3.5285,0;3.2526,-1.8589,0;-3.5281,-4.8891,0;-5.5217,-3.2196,0;.2922,-2.3757,0;2.2875,-.7048,0;-2.5613,-3.7363,0;-4.5565,-2.0654,0;-.433,4.7604,0;-1.299,4.7604,0;-1.299,3.2604,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-2.28,-.6993,0;

Duplicates CHEMBL5198555

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198555.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198555.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198555.sdf

Formula	C₂₁H₂₂N₂O₄S
MW	398.48
InChIKey	AGASBUGRMSJZTB-QWOVJGMINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	52
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.81
logP	3.6475
PSA	91.93
MR	109.787
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-94.64007
PM7_Total_Energy_ev	-4606.05793
PM7_Electronic_Energy_ev	-39369.50905
PM7_Dipole_Debye	8.25123
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.279
PM7_LUMO_Energy_ev	-0.549
PM7_COSMO_Area_square_ang	375.97
PM7_COSMO_Volue_cubic_ang	471.71
PM7_Electron_Affinity_ev	0.549
PM7_Ionization_Energy_ev	9.279
PM7_Energy_Gap_ev	8.73
PM7_Global_Hardness_ev	4.365
PM7_Global_Softness_ev	0.2290950744558992
PM7_Chemical_Potential_ev	-4.914
PM7_Electronigativity_ev	4.914
PM7_Back_Donation_Energy_ev	-1.09125
PM7_Electrophilicity_ev	2.766024742268041
OPENEYE_Name	~{N}-(benzenesulfonyl)-4-phenyl-1-prop-2-enoyl-piperidine-4-carboxamide
SMILES	c1ccc(cc1)C2(CCN(CC2)C(=O)C=C)C(=O)NS(=O)(=O)c3ccccc3
Canonical_SMILES	C=CC(=O)N1CCC(CC1)(c1ccccc1)C(=O)NS(=O)(=O)c1ccccc1
InChI	1/C21H22N2O4S/c1-2-19(24)23-15-13-21(14-16-23,17-9-5-3-6-10-17)20(25)22-28(26,27)18-11-7-4-8-12-18/h2-12H,1,13-16H2,(H,22,25)/f/h22H
InChI_3D	1S/C21H22N2O4S/c1-2-19(24)23-15-13-21(14-16-23,17-9-5-3-6-10-17)20(25)22-28(26,27)18-11-7-4-8-12-18/h2-12H,1,13-16H2,(H,22,25)
AuxInfo	1/1/N:13,14,1,2,3,4,5,6,7,8,9,10,17,18,19,20,11,12,15,16,21,23,22,24,25,26,27,28/E:(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(26,27)/F:m/E:m/CRV:28.6/rA:50nCCCCCCCCCCCCCCCCCCCCCNNOOOOSHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;d13;s14;;;;s17;s18;s11s16s17s18;s15s19s20;s16;d15;d16;;;s12s23d26d27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s13;s13;s14;s17;s17;s18;s18;s19;s19;s20;s20;s23;/rC:2.4144,-2.883,0;-4.6834,-4.2436,0;1.4298,-3.0585,0;2.76,-1.9446,0;-3.6989,-4.4192,0;-5.0291,-3.3052,0;.7845,-2.2879,0;2.1146,-1.1739,0;-3.0535,-3.6485,0;-4.3837,-2.5346,0;1.1236,-1.3417,0;-3.3926,-2.7023,0;-.866,4.5104,0;-.866,3.5104,0;0,3.0104,0;-1.1236,-1.3417,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-2.1086,-1.169,0;.866,3.5104,0;-.7807,-2.281,0;-1.9839,-2.5777,0;-3.5173,-1.2936,0;-2.7506,-1.9356,0;2.7354,-3.2663,0;-5.0044,-4.6269,0;1.2591,-3.5285,0;3.2526,-1.8589,0;-3.5281,-4.8891,0;-5.5217,-3.2196,0;.2922,-2.3757,0;2.2875,-.7048,0;-2.5613,-3.7363,0;-4.5565,-2.0654,0;-.433,4.7604,0;-1.299,4.7604,0;-1.299,3.2604,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-2.28,-.6993,0;
Duplicates	CHEMBL5198555
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198555.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198555.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198555.sdf