CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101174_m2 (1252)

Formula C₂₁H₂₂N₃O₃S

MW 396.48

InChIKey XNSPPXBMBJLHNG-RTQLYGNJNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 50

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 52

Rotat_Bonds 6

Unbranched_Chain 1

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 3.25

logP 4.3981

PSA 101.52

MR 110.229

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 85.80315

PM7_Total_Energy_ev -4491.34737

PM7_Electronic_Energy_ev -36358.75609

PM7_Dipole_Debye 6.55349

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.808

PM7_LUMO_Energy_ev -4.674

PM7_COSMO_Area_square_ang 404.06

PM7_COSMO_Volue_cubic_ang 459.82

PM7_Electron_Affinity_ev 4.674

PM7_Ionization_Energy_ev 11.808

PM7_Energy_Gap_ev 7.134

PM7_Global_Hardness_ev 3.567

PM7_Global_Softness_ev 0.28034763106251753

PM7_Chemical_Potential_ev -8.241

PM7_Electronigativity_ev 8.241

PM7_Back_Donation_Energy_ev -0.89175

PM7_Electrophilicity_ev 9.519775862068965

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

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

Canonical_SMILES O=C(Nc1ccccc1S(=O)(=O)N)C[n+]1c(C)cc(cc1C)c1ccccc1

InChI 1/C21H21N3O3S/c1-15-12-18(17-8-4-3-5-9-17)13-16(2)24(15)14-21(25)23-19-10-6-7-11-20(19)28(22,26)27/h3-13H,14H2,1-2H3,(H2-,22,23,25,26,27)/p+1/fC21H22N3O3S/h23H,22H2/q+1

InChI_3D 1S/C21H21N3O3S/c1-15-12-18(17-8-4-3-5-9-17)13-16(2)24(15)14-21(25)23-19-10-6-7-11-20(19)28(22,26)27/h3-13H,14H2,1-2H3,(H2-,22,23,25,26,27)/p+1

AuxInfo 1/6/N:19,20,1,2,3,4,5,6,7,8,9,10,11,21,16,17,12,13,14,15,18,23,24,22,25,26,27,28/E:(1,2)(4,5)(8,9)(12,13)(15,16)(26,27)/F:m/E:m/CRV:24+1,25-1,28.6/rA:50nCCCCCCCCCCCCCCCCCCCCCN+NNOOOSHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;s5;;;d6s7;d10s11s12;d8;d9s14;s10;d11;;s16;s17;s18;d16s17s21;;s14s18;d18;;;s15s23d26d27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s19;s19;s20;s20;s20;s21;s21;s23;s23;s24;/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;-1.735,2.0001,0;2.3856,2.3732,0;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;-1.9837,1.5664,0;-1.4863,2.4339,0;-2.1687,2.2489,0;2.1369,2.807,0;2.8194,2.6219,0;2.6343,1.9395,0;.5,3.0104,0;-.5,3.0104,0;-4.1251,4.1424,0;-4.5559,4.8937,0;-1.299,4.2604,0;

Duplicates CHEMBL101174_m2;CHEMBL1179813

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101174_m2.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101174_m2.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101174_m2.sdf

Formula	C₂₁H₂₂N₃O₃S
MW	396.48
InChIKey	XNSPPXBMBJLHNG-RTQLYGNJNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	50
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	52
Rotat_Bonds	6
Unbranched_Chain	1
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	3.25
logP	4.3981
PSA	101.52
MR	110.229
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	85.80315
PM7_Total_Energy_ev	-4491.34737
PM7_Electronic_Energy_ev	-36358.75609
PM7_Dipole_Debye	6.55349
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.808
PM7_LUMO_Energy_ev	-4.674
PM7_COSMO_Area_square_ang	404.06
PM7_COSMO_Volue_cubic_ang	459.82
PM7_Electron_Affinity_ev	4.674
PM7_Ionization_Energy_ev	11.808
PM7_Energy_Gap_ev	7.134
PM7_Global_Hardness_ev	3.567
PM7_Global_Softness_ev	0.28034763106251753
PM7_Chemical_Potential_ev	-8.241
PM7_Electronigativity_ev	8.241
PM7_Back_Donation_Energy_ev	-0.89175
PM7_Electrophilicity_ev	9.519775862068965
OPENEYE_Name	2-(2,6-dimethyl-4-phenyl-pyridin-1-ium-1-yl)-~{N}-(2-sulfamoylphenyl)acetamide
SMILES	c1ccc(cc1)c2cc([n+](c(c2)C)CC(=O)Nc3ccccc3S(=O)(=O)N)C
Canonical_SMILES	O=C(Nc1ccccc1S(=O)(=O)N)C[n+]1c(C)cc(cc1C)c1ccccc1
InChI	1/C21H21N3O3S/c1-15-12-18(17-8-4-3-5-9-17)13-16(2)24(15)14-21(25)23-19-10-6-7-11-20(19)28(22,26)27/h3-13H,14H2,1-2H3,(H2-,22,23,25,26,27)/p+1/fC21H22N3O3S/h23H,22H2/q+1
InChI_3D	1S/C21H21N3O3S/c1-15-12-18(17-8-4-3-5-9-17)13-16(2)24(15)14-21(25)23-19-10-6-7-11-20(19)28(22,26)27/h3-13H,14H2,1-2H3,(H2-,22,23,25,26,27)/p+1
AuxInfo	1/6/N:19,20,1,2,3,4,5,6,7,8,9,10,11,21,16,17,12,13,14,15,18,23,24,22,25,26,27,28/E:(1,2)(4,5)(8,9)(12,13)(15,16)(26,27)/F:m/E:m/CRV:24+1,25-1,28.6/rA:50nCCCCCCCCCCCCCCCCCCCCCN+NNOOOSHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;s5;;;d6s7;d10s11s12;d8;d9s14;s10;d11;;s16;s17;s18;d16s17s21;;s14s18;d18;;;s15s23d26d27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s19;s19;s19;s20;s20;s20;s21;s21;s23;s23;s24;/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;-1.735,2.0001,0;2.3856,2.3732,0;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;-1.9837,1.5664,0;-1.4863,2.4339,0;-2.1687,2.2489,0;2.1369,2.807,0;2.8194,2.6219,0;2.6343,1.9395,0;.5,3.0104,0;-.5,3.0104,0;-4.1251,4.1424,0;-4.5559,4.8937,0;-1.299,4.2604,0;
Duplicates	CHEMBL101174_m2;CHEMBL1179813
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101174_m2.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101174_m2.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101174_m2.sdf