CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103182_m2 (3288)

Formula C₂₃H₂₆N₃O₃S

MW 424.54

InChIKey KMGMUDOTNOFMOZ-AOZSDWIUNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 56

Number_Heavy_Atoms 30

Number_Rings 3

Number_Bonds 58

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.97

logP 4.9061

PSA 101.52

MR 119.843

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 74.77118

PM7_Total_Energy_ev -4791.24993

PM7_Electronic_Energy_ev -41512.04626

PM7_Dipole_Debye 6.10612

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.762

PM7_LUMO_Energy_ev -4.575

PM7_COSMO_Area_square_ang 436.51

PM7_COSMO_Volue_cubic_ang 501.71

PM7_Electron_Affinity_ev 4.575

PM7_Ionization_Energy_ev 11.762

PM7_Energy_Gap_ev 7.187

PM7_Global_Hardness_ev 3.5935

PM7_Global_Softness_ev 0.2782802281897871

PM7_Chemical_Potential_ev -8.1685

PM7_Electronigativity_ev 8.1685

PM7_Back_Donation_Energy_ev -0.898375

PM7_Electrophilicity_ev 9.28403955057743

OPENEYE_Name 2-(2,6-diethyl-4-phenyl-pyridin-1-ium-1-yl)-~{N}-(2-sulfamoylphenyl)acetamide

SMILES c1ccc(cc1)c2cc([n+](c(c2)CC)CC(=O)Nc3ccccc3S(=O)(=O)N)CC

Canonical_SMILES CCc1cc(cc([n+]1CC(=O)Nc1ccccc1S(=O)(=O)N)CC)c1ccccc1

InChI 1/C23H25N3O3S/c1-3-19-14-18(17-10-6-5-7-11-17)15-20(4-2)26(19)16-23(27)25-21-12-8-9-13-22(21)30(24,28)29/h5-15H,3-4,16H2,1-2H3,(H2-,24,25,27,28,29)/p+1/fC23H26N3O3S/h25H,24H2/q+1

InChI_3D 1S/C23H25N3O3S/c1-3-19-14-18(17-10-6-5-7-11-17)15-20(4-2)26(19)16-23(27)25-21-12-8-9-13-22(21)30(24,28)29/h5-15H,3-4,16H2,1-2H3,(H2-,24,25,27,28,29)/p+1

AuxInfo 1/6/N:19,20,21,22,1,2,3,4,5,6,7,8,9,10,11,23,12,13,16,17,14,15,18,25,26,24,27,28,29,30/E:(1,2)(3,4)(6,7)(10,11)(14,15)(19,20)(28,29)/F:m/E:m/CRV:26+1,27-1,30.6/rA:56nCCCCCCCCCCCCCCCCCCCCCCCN+NNOOOSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;s5;;;d6s7;d10s11s12;d8;d9s14;s10;d11;;;;s16s19;s17s20;s18;d16s17s23;;s14s18;d18;;;s15s25d28d29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s25;s25;s26;/rC:0,-3.0104,0;-.8675,-2.5129,0;.8675,-2.5129,0;.006,7.0105,0;-.8571,7.5155,0;-.8675,-1.5077,0;.8675,-1.5077,0;.006,6.0104,0;-1.7291,7.0155,0;-.8675,.4975,0;.8675,.4975,0;0,-1,0;;-.866,5.5104,0;-1.738,6.0104,0;-.8675,1.5027,0;.8675,1.5027,0;0,4.0104,0;-2.6025,2.4976,0;2.6025,2.4976,0;-1.735,2.0001,0;1.735,2.0001,0;0,3.0104,0;0,2.0104,0;-4.1236,4.6424,0;-.866,4.5104,0;.866,4.5104,0;-2.7587,4.2724,0;-3.7535,6.0074,0;-3.2561,5.1399,0;0,-3.5104,0;-1.3001,-2.7635,0;1.3001,-2.7635,0;.4398,7.2592,0;-.8549,8.0155,0;-1.3012,-1.259,0;1.3012,-1.259,0;.4386,5.7598,0;-2.1606,7.2681,0;-1.3001,.2469,0;1.3001,.2469,0;-2.3538,2.9313,0;-2.8512,2.0638,0;-3.0362,2.7463,0;2.3538,2.9313,0;2.8512,2.0638,0;3.0362,2.7463,0;-1.9837,1.5664,0;-1.4863,2.4339,0;1.4863,2.4339,0;1.9837,1.5664,0;.5,3.0104,0;-.5,3.0104,0;-4.1251,4.1424,0;-4.5559,4.8937,0;-1.299,4.2604,0;

Duplicates CHEMBL103182_m2;CHEMBL1179871

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103182_m2.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103182_m2.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103182_m2.sdf

Formula	C₂₃H₂₆N₃O₃S
MW	424.54
InChIKey	KMGMUDOTNOFMOZ-AOZSDWIUNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	56
Number_Heavy_Atoms	30
Number_Rings	3
Number_Bonds	58
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.97
logP	4.9061
PSA	101.52
MR	119.843
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	74.77118
PM7_Total_Energy_ev	-4791.24993
PM7_Electronic_Energy_ev	-41512.04626
PM7_Dipole_Debye	6.10612
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.762
PM7_LUMO_Energy_ev	-4.575
PM7_COSMO_Area_square_ang	436.51
PM7_COSMO_Volue_cubic_ang	501.71
PM7_Electron_Affinity_ev	4.575
PM7_Ionization_Energy_ev	11.762
PM7_Energy_Gap_ev	7.187
PM7_Global_Hardness_ev	3.5935
PM7_Global_Softness_ev	0.2782802281897871
PM7_Chemical_Potential_ev	-8.1685
PM7_Electronigativity_ev	8.1685
PM7_Back_Donation_Energy_ev	-0.898375
PM7_Electrophilicity_ev	9.28403955057743
OPENEYE_Name	2-(2,6-diethyl-4-phenyl-pyridin-1-ium-1-yl)-~{N}-(2-sulfamoylphenyl)acetamide
SMILES	c1ccc(cc1)c2cc([n+](c(c2)CC)CC(=O)Nc3ccccc3S(=O)(=O)N)CC
Canonical_SMILES	CCc1cc(cc([n+]1CC(=O)Nc1ccccc1S(=O)(=O)N)CC)c1ccccc1
InChI	1/C23H25N3O3S/c1-3-19-14-18(17-10-6-5-7-11-17)15-20(4-2)26(19)16-23(27)25-21-12-8-9-13-22(21)30(24,28)29/h5-15H,3-4,16H2,1-2H3,(H2-,24,25,27,28,29)/p+1/fC23H26N3O3S/h25H,24H2/q+1
InChI_3D	1S/C23H25N3O3S/c1-3-19-14-18(17-10-6-5-7-11-17)15-20(4-2)26(19)16-23(27)25-21-12-8-9-13-22(21)30(24,28)29/h5-15H,3-4,16H2,1-2H3,(H2-,24,25,27,28,29)/p+1
AuxInfo	1/6/N:19,20,21,22,1,2,3,4,5,6,7,8,9,10,11,23,12,13,16,17,14,15,18,25,26,24,27,28,29,30/E:(1,2)(3,4)(6,7)(10,11)(14,15)(19,20)(28,29)/F:m/E:m/CRV:26+1,27-1,30.6/rA:56nCCCCCCCCCCCCCCCCCCCCCCCN+NNOOOSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;s5;;;d6s7;d10s11s12;d8;d9s14;s10;d11;;;;s16s19;s17s20;s18;d16s17s23;;s14s18;d18;;;s15s25d28d29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s25;s25;s26;/rC:0,-3.0104,0;-.8675,-2.5129,0;.8675,-2.5129,0;.006,7.0105,0;-.8571,7.5155,0;-.8675,-1.5077,0;.8675,-1.5077,0;.006,6.0104,0;-1.7291,7.0155,0;-.8675,.4975,0;.8675,.4975,0;0,-1,0;;-.866,5.5104,0;-1.738,6.0104,0;-.8675,1.5027,0;.8675,1.5027,0;0,4.0104,0;-2.6025,2.4976,0;2.6025,2.4976,0;-1.735,2.0001,0;1.735,2.0001,0;0,3.0104,0;0,2.0104,0;-4.1236,4.6424,0;-.866,4.5104,0;.866,4.5104,0;-2.7587,4.2724,0;-3.7535,6.0074,0;-3.2561,5.1399,0;0,-3.5104,0;-1.3001,-2.7635,0;1.3001,-2.7635,0;.4398,7.2592,0;-.8549,8.0155,0;-1.3012,-1.259,0;1.3012,-1.259,0;.4386,5.7598,0;-2.1606,7.2681,0;-1.3001,.2469,0;1.3001,.2469,0;-2.3538,2.9313,0;-2.8512,2.0638,0;-3.0362,2.7463,0;2.3538,2.9313,0;2.8512,2.0638,0;3.0362,2.7463,0;-1.9837,1.5664,0;-1.4863,2.4339,0;1.4863,2.4339,0;1.9837,1.5664,0;.5,3.0104,0;-.5,3.0104,0;-4.1251,4.1424,0;-4.5559,4.8937,0;-1.299,4.2604,0;
Duplicates	CHEMBL103182_m2;CHEMBL1179871
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103182_m2.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103182_m2.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103182_m2.sdf