CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07313 (6728)

Formula C₁₄H₁₃NO₄S

MW 291.32

InChIKey HXQLTRSIZRSFTR-WYUMXYHSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 34

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.19

logP 3.6478

PSA 91.85

MR 75.481

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -123.8072

PM7_Total_Energy_ev -3439.25412

PM7_Electronic_Energy_ev -23738.46321

PM7_Dipole_Debye 7.34742

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.371

PM7_LUMO_Energy_ev -1.034

PM7_COSMO_Area_square_ang 271.85

PM7_COSMO_Volue_cubic_ang 323.44

PM7_Electron_Affinity_ev 1.034

PM7_Ionization_Energy_ev 9.371

PM7_Energy_Gap_ev 8.337

PM7_Global_Hardness_ev 4.1685

PM7_Global_Softness_ev 0.23989444644356483

PM7_Chemical_Potential_ev -5.2025

PM7_Electronigativity_ev 5.2025

PM7_Back_Donation_Energy_ev -1.042125

PM7_Electrophilicity_ev 3.246492293390908

OPENEYE_Name 2-(benzenesulfonamido)-5-methyl-benzoic acid

SMILES c1ccc(cc1)S(=O)(=O)Nc2ccc(cc2C(=O)O)C

Canonical_SMILES Cc1ccc(c(c1)C(=O)O)NS(=O)(=O)c1ccccc1

InChI 1/C14H13NO4S/c1-10-7-8-13(12(9-10)14(16)17)15-20(18,19)11-5-3-2-4-6-11/h2-9,15H,1H3,(H,16,17)/f/h16H

InChI_3D 1S/C14H13NO4S/c1-10-7-8-13(12(9-10)14(16)17)15-20(18,19)11-5-3-2-4-6-11/h2-9,15H,1H3,(H,16,17)

AuxInfo 1/1/N:14,1,2,3,6,7,4,5,8,10,12,9,11,13,15,16,19,17,18,20/E:(3,4)(5,6)(16,17)(18,19)/F:14,1,2,3,6,7,4,5,8,10,12,9,11,13,15,19,16,17,18,20/E:(3,4)(5,6)(18,19)/CRV:20.6/rA:33nCCCCCCCCCCCCCCNOOOOSHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;;s8;s4d8;s5d9;d6s7;s9;s10;s11;d13;;;s13;s12s15d17d18;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s14;s15;s19;/rC:;-.8675,.4975,0;.8675,.4975,0;-3.2595,4.8906,0;-2.389,4.388,0;-.8675,1.5027,0;.8675,1.5027,0;-2.392,6.3931,0;-1.5215,5.8905,0;-3.2566,5.8906,0;-1.5155,4.8854,0;0,2.0104,0;-.6569,6.3931,0;-4.1226,6.3906,0;0,4.0104,0;-.6599,7.3931,0;1,3.0104,0;-1,3.0104,0;.2106,5.8956,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-3.6929,4.6412,0;-2.3905,3.888,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.3927,6.8931,0;-3.8726,6.8236,0;-4.3726,5.9576,0;-4.5556,6.6406,0;.433,4.2604,0;.6428,6.1469,0;

Duplicates DB07313

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07313.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07313.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07313.sdf

Formula	C₁₄H₁₃NO₄S
MW	291.32
InChIKey	HXQLTRSIZRSFTR-WYUMXYHSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	34
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.19
logP	3.6478
PSA	91.85
MR	75.481
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-123.8072
PM7_Total_Energy_ev	-3439.25412
PM7_Electronic_Energy_ev	-23738.46321
PM7_Dipole_Debye	7.34742
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.371
PM7_LUMO_Energy_ev	-1.034
PM7_COSMO_Area_square_ang	271.85
PM7_COSMO_Volue_cubic_ang	323.44
PM7_Electron_Affinity_ev	1.034
PM7_Ionization_Energy_ev	9.371
PM7_Energy_Gap_ev	8.337
PM7_Global_Hardness_ev	4.1685
PM7_Global_Softness_ev	0.23989444644356483
PM7_Chemical_Potential_ev	-5.2025
PM7_Electronigativity_ev	5.2025
PM7_Back_Donation_Energy_ev	-1.042125
PM7_Electrophilicity_ev	3.246492293390908
OPENEYE_Name	2-(benzenesulfonamido)-5-methyl-benzoic acid
SMILES	c1ccc(cc1)S(=O)(=O)Nc2ccc(cc2C(=O)O)C
Canonical_SMILES	Cc1ccc(c(c1)C(=O)O)NS(=O)(=O)c1ccccc1
InChI	1/C14H13NO4S/c1-10-7-8-13(12(9-10)14(16)17)15-20(18,19)11-5-3-2-4-6-11/h2-9,15H,1H3,(H,16,17)/f/h16H
InChI_3D	1S/C14H13NO4S/c1-10-7-8-13(12(9-10)14(16)17)15-20(18,19)11-5-3-2-4-6-11/h2-9,15H,1H3,(H,16,17)
AuxInfo	1/1/N:14,1,2,3,6,7,4,5,8,10,12,9,11,13,15,16,19,17,18,20/E:(3,4)(5,6)(16,17)(18,19)/F:14,1,2,3,6,7,4,5,8,10,12,9,11,13,15,19,16,17,18,20/E:(3,4)(5,6)(18,19)/CRV:20.6/rA:33nCCCCCCCCCCCCCCNOOOOSHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;;s8;s4d8;s5d9;d6s7;s9;s10;s11;d13;;;s13;s12s15d17d18;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s14;s15;s19;/rC:;-.8675,.4975,0;.8675,.4975,0;-3.2595,4.8906,0;-2.389,4.388,0;-.8675,1.5027,0;.8675,1.5027,0;-2.392,6.3931,0;-1.5215,5.8905,0;-3.2566,5.8906,0;-1.5155,4.8854,0;0,2.0104,0;-.6569,6.3931,0;-4.1226,6.3906,0;0,4.0104,0;-.6599,7.3931,0;1,3.0104,0;-1,3.0104,0;.2106,5.8956,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-3.6929,4.6412,0;-2.3905,3.888,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.3927,6.8931,0;-3.8726,6.8236,0;-4.3726,5.9576,0;-4.5556,6.6406,0;.433,4.2604,0;.6428,6.1469,0;
Duplicates	DB07313
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07313.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07313.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07313.sdf