CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191621 (2533958)

Formula C₂₂H₂₄N₂O₅S

MW 428.5

InChIKey YKGCXBGLHBYHAT-MPIMZMORNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 30

Number_Rings 3

Number_Bonds 56

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.67

logP 3.6561

PSA 101.16

MR 116.279

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -135.7703

PM7_Total_Energy_ev -5051.06365

PM7_Electronic_Energy_ev -44179.16873

PM7_Dipole_Debye 9.35195

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.267

PM7_LUMO_Energy_ev -0.434

PM7_COSMO_Area_square_ang 403.79

PM7_COSMO_Volue_cubic_ang 504.85

PM7_Electron_Affinity_ev 0.434

PM7_Ionization_Energy_ev 9.267

PM7_Energy_Gap_ev 8.833

PM7_Global_Hardness_ev 4.4165

PM7_Global_Softness_ev 0.22642363862787274

PM7_Chemical_Potential_ev -4.8505

PM7_Electronigativity_ev 4.8505

PM7_Back_Donation_Energy_ev -1.104125

PM7_Electrophilicity_ev 2.663574125438696

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

SMILES c1ccc(cc1)C2(CCN(CC2)C(=O)C=C)C(=O)NS(=O)(=O)c3ccc(cc3)OC

Canonical_SMILES COc1ccc(cc1)S(=O)(=O)NC(=O)C1(CCN(CC1)C(=O)C=C)c1ccccc1

InChI 1/C22H24N2O5S/c1-3-20(25)24-15-13-22(14-16-24,17-7-5-4-6-8-17)21(26)23-30(27,28)19-11-9-18(29-2)10-12-19/h3-12H,1,13-16H2,2H3,(H,23,26)/f/h23H

InChI_3D 1S/C22H24N2O5S/c1-3-20(25)24-15-13-22(14-16-24,17-7-5-4-6-8-17)21(26)23-30(27,28)19-11-9-18(29-2)10-12-19/h3-12H,1,13-16H2,2H3,(H,23,26)

AuxInfo 1/1/N:13,22,14,1,2,3,4,5,6,7,8,9,17,18,19,20,10,11,12,15,16,21,24,23,25,26,27,28,29,30/E:(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(27,28)/F:m/E:m/CRV:30.6/rA:54nCCCCCCCCCCCCCCCCCCCCCCNNOOOOOSHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;;d13;s14;;;;s17;s18;s10s16s17s18;;s15s19s20;s16;d15;d16;;;s11s22;s12s24d27d28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s13;s14;s17;s17;s18;s18;s19;s19;s20;s20;s22;s22;s22;s24;/rC:2.4144,-2.883,0;1.4298,-3.0585,0;2.76,-1.9446,0;.7845,-2.2879,0;2.1146,-1.1739,0;-5.0291,-3.3052,0;-3.6989,-4.4192,0;-4.3837,-2.5346,0;-3.0535,-3.6485,0;1.1236,-1.3417,0;-4.6834,-4.2436,0;-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;;-4.9825,-5.9496,0;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;-5.3255,-5.0103,0;-2.7506,-1.9356,0;2.7354,-3.2663,0;1.2591,-3.5285,0;3.2526,-1.8589,0;.2922,-2.3757,0;2.2875,-.7048,0;-5.5217,-3.2196,0;-3.5281,-4.8891,0;-4.5565,-2.0654,0;-2.5613,-3.7363,0;-.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;-4.5129,-5.7782,0;-5.4522,-6.1211,0;-4.8111,-6.4193,0;-2.28,-.6993,0;

Duplicates CHEMBL5191621

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191621.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191621.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191621.sdf

Formula	C₂₂H₂₄N₂O₅S
MW	428.5
InChIKey	YKGCXBGLHBYHAT-MPIMZMORNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	30
Number_Rings	3
Number_Bonds	56
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.67
logP	3.6561
PSA	101.16
MR	116.279
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-135.7703
PM7_Total_Energy_ev	-5051.06365
PM7_Electronic_Energy_ev	-44179.16873
PM7_Dipole_Debye	9.35195
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.267
PM7_LUMO_Energy_ev	-0.434
PM7_COSMO_Area_square_ang	403.79
PM7_COSMO_Volue_cubic_ang	504.85
PM7_Electron_Affinity_ev	0.434
PM7_Ionization_Energy_ev	9.267
PM7_Energy_Gap_ev	8.833
PM7_Global_Hardness_ev	4.4165
PM7_Global_Softness_ev	0.22642363862787274
PM7_Chemical_Potential_ev	-4.8505
PM7_Electronigativity_ev	4.8505
PM7_Back_Donation_Energy_ev	-1.104125
PM7_Electrophilicity_ev	2.663574125438696
OPENEYE_Name	~{N}-(4-methoxyphenyl)sulfonyl-4-phenyl-1-prop-2-enoyl-piperidine-4-carboxamide
SMILES	c1ccc(cc1)C2(CCN(CC2)C(=O)C=C)C(=O)NS(=O)(=O)c3ccc(cc3)OC
Canonical_SMILES	COc1ccc(cc1)S(=O)(=O)NC(=O)C1(CCN(CC1)C(=O)C=C)c1ccccc1
InChI	1/C22H24N2O5S/c1-3-20(25)24-15-13-22(14-16-24,17-7-5-4-6-8-17)21(26)23-30(27,28)19-11-9-18(29-2)10-12-19/h3-12H,1,13-16H2,2H3,(H,23,26)/f/h23H
InChI_3D	1S/C22H24N2O5S/c1-3-20(25)24-15-13-22(14-16-24,17-7-5-4-6-8-17)21(26)23-30(27,28)19-11-9-18(29-2)10-12-19/h3-12H,1,13-16H2,2H3,(H,23,26)
AuxInfo	1/1/N:13,22,14,1,2,3,4,5,6,7,8,9,17,18,19,20,10,11,12,15,16,21,24,23,25,26,27,28,29,30/E:(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(27,28)/F:m/E:m/CRV:30.6/rA:54nCCCCCCCCCCCCCCCCCCCCCCNNOOOOOSHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;;d13;s14;;;;s17;s18;s10s16s17s18;;s15s19s20;s16;d15;d16;;;s11s22;s12s24d27d28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s13;s14;s17;s17;s18;s18;s19;s19;s20;s20;s22;s22;s22;s24;/rC:2.4144,-2.883,0;1.4298,-3.0585,0;2.76,-1.9446,0;.7845,-2.2879,0;2.1146,-1.1739,0;-5.0291,-3.3052,0;-3.6989,-4.4192,0;-4.3837,-2.5346,0;-3.0535,-3.6485,0;1.1236,-1.3417,0;-4.6834,-4.2436,0;-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;;-4.9825,-5.9496,0;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;-5.3255,-5.0103,0;-2.7506,-1.9356,0;2.7354,-3.2663,0;1.2591,-3.5285,0;3.2526,-1.8589,0;.2922,-2.3757,0;2.2875,-.7048,0;-5.5217,-3.2196,0;-3.5281,-4.8891,0;-4.5565,-2.0654,0;-2.5613,-3.7363,0;-.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;-4.5129,-5.7782,0;-5.4522,-6.1211,0;-4.8111,-6.4193,0;-2.28,-.6993,0;
Duplicates	CHEMBL5191621
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191621.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191621.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191621.sdf