CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111734_t1 (12811)

Formula C₁₃H₁₇N₃O₂S

MW 279.36

InChIKey HZHOPJIZCQDHMZ-YAQRNVERNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 19

Number_Rings 2

Number_Bonds 37

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.35

logP 3.2243

PSA 83.23

MR 76.0834

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -34.9725

PM7_Total_Energy_ev -3151.87122

PM7_Electronic_Energy_ev -21964.78697

PM7_Dipole_Debye 7.499

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.246

PM7_LUMO_Energy_ev -0.194

PM7_COSMO_Area_square_ang 285.68

PM7_COSMO_Volue_cubic_ang 330.51

PM7_Electron_Affinity_ev 0.194

PM7_Ionization_Energy_ev 9.246

PM7_Energy_Gap_ev 9.052

PM7_Global_Hardness_ev 4.526

PM7_Global_Softness_ev 0.2209456473707468

PM7_Chemical_Potential_ev -4.72

PM7_Electronigativity_ev 4.72

PM7_Back_Donation_Energy_ev -1.1315

PM7_Electrophilicity_ev 2.4611577551922226

OPENEYE_Name ~{N}-[3-(1~{H}-imidazol-5-ylmethyl)-2-methyl-phenyl]ethanesulfonamide

SMILES c1cc(c(c(c1)NS(=O)(=O)CC)C)Cc2cnc[nH]2

Canonical_SMILES CCS(=O)(=O)Nc1cccc(c1C)Cc1[nH]cnc1

InChI 1/C13H17N3O2S/c1-3-19(17,18)16-13-6-4-5-11(10(13)2)7-12-8-14-9-15-12/h4-6,8-9,16H,3,7H2,1-2H3,(H,14,15)/f/h15H

InChI_3D 1S/C13H17N3O2S/c1-3-19(17,18)16-13-6-4-5-11(10(13)2)7-12-8-14-9-15-12/h4-6,8-9,16H,3,7H2,1-2H3,(H,14,15)

AuxInfo 1/1/N:11,10,13,1,2,3,12,4,5,7,6,9,8,15,14,16,17,18,19/E:(17,18)/F:m/E:m/CRV:19.6/rA:36nCCCCCCCCCCCCCNNNOOSHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d6;d3s7;d4;s7;;s6s9;s11;s5s9;s4d5;s8;;;s13s16d17d18;s1;s2;s3;s4;s5;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s16;/rC:-3.3684,2.8598,0;-2.4186,2.547,0;-4.1161,2.188,0;;1.3131,.9519,0;-2.2089,1.5692,0;-2.9566,.8974,0;-3.914,1.2034,0;-.3065,.9519,0;-2.7468,-.0804,0;-8.0679,.9639,0;-1.2577,1.2606,0;-7.1172,.6538,0;.5007,1.5426,0;1.0014,0,0;-5.2158,.0338,0;-6.4765,-.6069,0;-5.8565,1.2945,0;-6.1665,.3438,0;-3.4711,3.3491,0;-2.0466,2.8812,0;-4.591,2.3444,0;-.2944,-.4041,0;1.7888,1.1058,0;-3.2357,-.1852,0;-2.2579,.0245,0;-2.6419,-.5692,0;-7.9129,1.4392,0;-8.223,.4885,0;-8.5433,1.1189,0;-1.1034,1.7361,0;-1.412,.785,0;-7.2722,.1785,0;-6.9622,1.1292,0;.4999,2.0426,0;-5.1123,-.4554,0;

Duplicates CHEMBL111734_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111734_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111734_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111734_t1.sdf

Formula	C₁₃H₁₇N₃O₂S
MW	279.36
InChIKey	HZHOPJIZCQDHMZ-YAQRNVERNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	19
Number_Rings	2
Number_Bonds	37
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.35
logP	3.2243
PSA	83.23
MR	76.0834
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-34.9725
PM7_Total_Energy_ev	-3151.87122
PM7_Electronic_Energy_ev	-21964.78697
PM7_Dipole_Debye	7.499
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.246
PM7_LUMO_Energy_ev	-0.194
PM7_COSMO_Area_square_ang	285.68
PM7_COSMO_Volue_cubic_ang	330.51
PM7_Electron_Affinity_ev	0.194
PM7_Ionization_Energy_ev	9.246
PM7_Energy_Gap_ev	9.052
PM7_Global_Hardness_ev	4.526
PM7_Global_Softness_ev	0.2209456473707468
PM7_Chemical_Potential_ev	-4.72
PM7_Electronigativity_ev	4.72
PM7_Back_Donation_Energy_ev	-1.1315
PM7_Electrophilicity_ev	2.4611577551922226
OPENEYE_Name	~{N}-[3-(1~{H}-imidazol-5-ylmethyl)-2-methyl-phenyl]ethanesulfonamide
SMILES	c1cc(c(c(c1)NS(=O)(=O)CC)C)Cc2cnc[nH]2
Canonical_SMILES	CCS(=O)(=O)Nc1cccc(c1C)Cc1[nH]cnc1
InChI	1/C13H17N3O2S/c1-3-19(17,18)16-13-6-4-5-11(10(13)2)7-12-8-14-9-15-12/h4-6,8-9,16H,3,7H2,1-2H3,(H,14,15)/f/h15H
InChI_3D	1S/C13H17N3O2S/c1-3-19(17,18)16-13-6-4-5-11(10(13)2)7-12-8-14-9-15-12/h4-6,8-9,16H,3,7H2,1-2H3,(H,14,15)
AuxInfo	1/1/N:11,10,13,1,2,3,12,4,5,7,6,9,8,15,14,16,17,18,19/E:(17,18)/F:m/E:m/CRV:19.6/rA:36nCCCCCCCCCCCCCNNNOOSHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d6;d3s7;d4;s7;;s6s9;s11;s5s9;s4d5;s8;;;s13s16d17d18;s1;s2;s3;s4;s5;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s16;/rC:-3.3684,2.8598,0;-2.4186,2.547,0;-4.1161,2.188,0;;1.3131,.9519,0;-2.2089,1.5692,0;-2.9566,.8974,0;-3.914,1.2034,0;-.3065,.9519,0;-2.7468,-.0804,0;-8.0679,.9639,0;-1.2577,1.2606,0;-7.1172,.6538,0;.5007,1.5426,0;1.0014,0,0;-5.2158,.0338,0;-6.4765,-.6069,0;-5.8565,1.2945,0;-6.1665,.3438,0;-3.4711,3.3491,0;-2.0466,2.8812,0;-4.591,2.3444,0;-.2944,-.4041,0;1.7888,1.1058,0;-3.2357,-.1852,0;-2.2579,.0245,0;-2.6419,-.5692,0;-7.9129,1.4392,0;-8.223,.4885,0;-8.5433,1.1189,0;-1.1034,1.7361,0;-1.412,.785,0;-7.2722,.1785,0;-6.9622,1.1292,0;.4999,2.0426,0;-5.1123,-.4554,0;
Duplicates	CHEMBL111734_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111734_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111734_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111734_t1.sdf