CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198221 (2541143)

Formula C₂₁H₁₈N₄O₃S

MW 406.46

InChIKey DVEWJSUSFCNFJP-LQFNOIFHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 29

Number_Rings 3

Number_Bonds 49

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

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 0

XLogP3 0

XLogP 2.74

logP 4.53718

PSA 120.33

MR 108.515

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -11.71143

PM7_Total_Energy_ev -4628.83363

PM7_Electronic_Energy_ev -37386.29978

PM7_Dipole_Debye 6.29778

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.906

PM7_LUMO_Energy_ev -1.339

PM7_COSMO_Area_square_ang 400.27

PM7_COSMO_Volue_cubic_ang 476.56

PM7_Electron_Affinity_ev 1.339

PM7_Ionization_Energy_ev 9.906

PM7_Energy_Gap_ev 8.567

PM7_Global_Hardness_ev 4.2835

PM7_Global_Softness_ev 0.2334539512081242

PM7_Chemical_Potential_ev -5.6225

PM7_Electronigativity_ev 5.6225

PM7_Back_Donation_Energy_ev -1.070875

PM7_Electrophilicity_ev 3.6900322458270107

OPENEYE_Name 3-cyano-5-(p-tolylsulfonylamino)-~{N}-(3-pyridylmethyl)benzamide

SMILES C(#N)c1cc(cc(c1)NS(=O)(=O)c2ccc(cc2)C)C(=O)NCc3cccnc3

Canonical_SMILES N#Cc1cc(cc(c1)C(=O)NCc1cccnc1)NS(=O)(=O)c1ccc(cc1)C

InChI 1/C21H18N4O3S/c1-15-4-6-20(7-5-15)29(27,28)25-19-10-17(12-22)9-18(11-19)21(26)24-14-16-3-2-8-23-13-16/h2-11,13,25H,14H2,1H3,(H,24,26)/f/h24H

InChI_3D 1S/C21H18N4O3S/c1-15-4-6-20(7-5-15)29(27,28)25-19-10-17(12-22)9-18(11-19)21(26)24-14-16-3-2-8-23-13-16/h2-11,13,25H,14H2,1H3,(H,24,26)

AuxInfo 1/1/N:20,2,3,4,5,6,7,11,8,9,10,1,12,21,15,16,13,14,17,18,19,22,23,25,24,26,27,28,29/E:(4,5)(6,7)(27,28)/F:m/E:m/CRV:29.6/rA:47nCCCCCCCCCCCCCCCCCCCCCNNNNOOOSHHHHHHHHHHHHHHHHHH/rB:;d2;;;d4;s5;;;;s2;;s1d8s9;s8d10;s4d5;s3d12;d9s10;s6d7;s14;s15;s16;t1;d11s12;s17;s19s21;d19;;;s18s24d27d28;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s20;s20;s20;s21;s21;s24;s25;/rC:5.8564,3.364,0;-.8675,.4975,0;;.874,7.2728,0;2.609,7.2678,0;.8711,6.2677,0;2.6061,6.2626,0;4.9824,1.8678,0;4.1192,3.3729,0;3.2473,1.8729,0;-.8675,1.5027,0;.8675,1.5027,0;4.9882,2.8678,0;4.1164,1.3678,0;1.7429,7.7678,0;.8675,.4975,0;3.2443,2.8781,0;1.7371,5.7574,0;4.1138,-.3822,0;1.7458,8.7678,0;2.3818,-.3797,0;6.7246,3.8603,0;0,2.0104,0;1.7313,3.7574,0;3.2471,-.881,0;4.9791,-.8835,0;.7342,4.7603,0;2.7342,4.7545,0;1.7342,4.7574,0;-1.3001,.2469,0;0,-.5,0;.4421,7.5247,0;3.0423,7.5172,0;.4366,6.0202,0;3.0391,6.0126,0;5.4147,1.6165,0;4.1221,3.8729,0;2.8143,1.6229,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.2458,8.7664,0;1.2458,8.7693,0;1.7473,9.2678,0;2.6324,.053,0;2.1311,-.8123,0;1.2975,3.5087,0;3.2463,-1.381,0;

Duplicates CHEMBL5198221

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198221.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198221.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198221.sdf

Formula	C₂₁H₁₈N₄O₃S
MW	406.46
InChIKey	DVEWJSUSFCNFJP-LQFNOIFHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	29
Number_Rings	3
Number_Bonds	49
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
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	0
XLogP3	0
XLogP	2.74
logP	4.53718
PSA	120.33
MR	108.515
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-11.71143
PM7_Total_Energy_ev	-4628.83363
PM7_Electronic_Energy_ev	-37386.29978
PM7_Dipole_Debye	6.29778
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.906
PM7_LUMO_Energy_ev	-1.339
PM7_COSMO_Area_square_ang	400.27
PM7_COSMO_Volue_cubic_ang	476.56
PM7_Electron_Affinity_ev	1.339
PM7_Ionization_Energy_ev	9.906
PM7_Energy_Gap_ev	8.567
PM7_Global_Hardness_ev	4.2835
PM7_Global_Softness_ev	0.2334539512081242
PM7_Chemical_Potential_ev	-5.6225
PM7_Electronigativity_ev	5.6225
PM7_Back_Donation_Energy_ev	-1.070875
PM7_Electrophilicity_ev	3.6900322458270107
OPENEYE_Name	3-cyano-5-(p-tolylsulfonylamino)-~{N}-(3-pyridylmethyl)benzamide
SMILES	C(#N)c1cc(cc(c1)NS(=O)(=O)c2ccc(cc2)C)C(=O)NCc3cccnc3
Canonical_SMILES	N#Cc1cc(cc(c1)C(=O)NCc1cccnc1)NS(=O)(=O)c1ccc(cc1)C
InChI	1/C21H18N4O3S/c1-15-4-6-20(7-5-15)29(27,28)25-19-10-17(12-22)9-18(11-19)21(26)24-14-16-3-2-8-23-13-16/h2-11,13,25H,14H2,1H3,(H,24,26)/f/h24H
InChI_3D	1S/C21H18N4O3S/c1-15-4-6-20(7-5-15)29(27,28)25-19-10-17(12-22)9-18(11-19)21(26)24-14-16-3-2-8-23-13-16/h2-11,13,25H,14H2,1H3,(H,24,26)
AuxInfo	1/1/N:20,2,3,4,5,6,7,11,8,9,10,1,12,21,15,16,13,14,17,18,19,22,23,25,24,26,27,28,29/E:(4,5)(6,7)(27,28)/F:m/E:m/CRV:29.6/rA:47nCCCCCCCCCCCCCCCCCCCCCNNNNOOOSHHHHHHHHHHHHHHHHHH/rB:;d2;;;d4;s5;;;;s2;;s1d8s9;s8d10;s4d5;s3d12;d9s10;s6d7;s14;s15;s16;t1;d11s12;s17;s19s21;d19;;;s18s24d27d28;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s20;s20;s20;s21;s21;s24;s25;/rC:5.8564,3.364,0;-.8675,.4975,0;;.874,7.2728,0;2.609,7.2678,0;.8711,6.2677,0;2.6061,6.2626,0;4.9824,1.8678,0;4.1192,3.3729,0;3.2473,1.8729,0;-.8675,1.5027,0;.8675,1.5027,0;4.9882,2.8678,0;4.1164,1.3678,0;1.7429,7.7678,0;.8675,.4975,0;3.2443,2.8781,0;1.7371,5.7574,0;4.1138,-.3822,0;1.7458,8.7678,0;2.3818,-.3797,0;6.7246,3.8603,0;0,2.0104,0;1.7313,3.7574,0;3.2471,-.881,0;4.9791,-.8835,0;.7342,4.7603,0;2.7342,4.7545,0;1.7342,4.7574,0;-1.3001,.2469,0;0,-.5,0;.4421,7.5247,0;3.0423,7.5172,0;.4366,6.0202,0;3.0391,6.0126,0;5.4147,1.6165,0;4.1221,3.8729,0;2.8143,1.6229,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.2458,8.7664,0;1.2458,8.7693,0;1.7473,9.2678,0;2.6324,.053,0;2.1311,-.8123,0;1.2975,3.5087,0;3.2463,-1.381,0;
Duplicates	CHEMBL5198221
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198221.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198221.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198221.sdf