CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04474 (4783)

Formula C₁₆H₁₃NO₃S

MW 299.34

InChIKey FWEOQOXTVHGIFQ-GPQMBLKYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 36

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.12

logP 4.9839

PSA 74.78

MR 83.3505

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -49.75196

PM7_Total_Energy_ev -3388.67742

PM7_Electronic_Energy_ev -24009.60477

PM7_Dipole_Debye 5.51586

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.536

PM7_LUMO_Energy_ev -1.482

PM7_COSMO_Area_square_ang 286.82

PM7_COSMO_Volue_cubic_ang 326.71

PM7_Electron_Affinity_ev 1.482

PM7_Ionization_Energy_ev 8.536

PM7_Energy_Gap_ev 7.054

PM7_Global_Hardness_ev 3.527

PM7_Global_Softness_ev 0.28352707683583783

PM7_Chemical_Potential_ev -5.009

PM7_Electronigativity_ev 5.009

PM7_Back_Donation_Energy_ev -0.88175

PM7_Electrophilicity_ev 3.556858661752197

OPENEYE_Name 8-anilinonaphthalene-1-sulfonic acid

SMILES c1ccc(cc1)Nc2cccc3c2c(ccc3)S(=O)(=O)O

Canonical_SMILES OS(=O)(=O)c1cccc2c1c(ccc2)Nc1ccccc1

InChI 1/C16H13NO3S/c18-21(19,20)15-11-5-7-12-6-4-10-14(16(12)15)17-13-8-2-1-3-9-13/h1-11,17H,(H,18,19,20)/f/h18H

InChI_3D 1S/C16H13NO3S/c18-21(19,20)15-11-5-7-12-6-4-10-14(16(12)15)17-13-8-2-1-3-9-13/h1-11,17H,(H,18,19,20)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,13,17,18,19,20,21/E:(2,3)(8,9)(18,19,20)/F:1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,13,17,20,18,19,21/E:(2,3)(8,9)(19,20)/CRV:21.6/rA:34nCCCCCCCCCCCCCCCCNOOOSHHHHHHHHHHHHH/rB:d1;s1;;;d4;d5;s2;d3;s4;s5;s6s7;d12;d8s9;d10s13;d11s13;s14s15;;;;s16d18d19s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s17;s20;/rC:-1.7392,4.7687,0;-1.7421,3.7687,0;-.8746,5.2712,0;;3.4748,.0022,0;.8679,-.4978,0;2.6038,-.4989,0;-.8716,3.2661,0;-.0041,4.7686,0;0,1.0057,0;3.4735,1.0079,0;1.7371,0,0;1.7358,1.0057,0;.0019,3.7635,0;.8679,1.5135,0;2.6012,1.5124,0;.8679,3.2635,0;1.5985,2.5097,0;3.5985,2.5151,0;2.5959,3.5124,0;2.5985,2.5124,0;-2.1722,5.0187,0;-2.1755,3.5193,0;-.8753,5.7712,0;-.4327,-.2506,0;3.9078,-.2479,0;.8677,-.9978,0;2.6037,-.9989,0;-.873,2.7661,0;.4282,5.0199,0;-.4337,1.2544,0;3.9064,1.258,0;1.3009,3.5135,0;2.1622,3.7612,0;

Duplicates DB04474

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04474.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04474.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04474.sdf

Formula	C₁₆H₁₃NO₃S
MW	299.34
InChIKey	FWEOQOXTVHGIFQ-GPQMBLKYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	36
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.12
logP	4.9839
PSA	74.78
MR	83.3505
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-49.75196
PM7_Total_Energy_ev	-3388.67742
PM7_Electronic_Energy_ev	-24009.60477
PM7_Dipole_Debye	5.51586
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.536
PM7_LUMO_Energy_ev	-1.482
PM7_COSMO_Area_square_ang	286.82
PM7_COSMO_Volue_cubic_ang	326.71
PM7_Electron_Affinity_ev	1.482
PM7_Ionization_Energy_ev	8.536
PM7_Energy_Gap_ev	7.054
PM7_Global_Hardness_ev	3.527
PM7_Global_Softness_ev	0.28352707683583783
PM7_Chemical_Potential_ev	-5.009
PM7_Electronigativity_ev	5.009
PM7_Back_Donation_Energy_ev	-0.88175
PM7_Electrophilicity_ev	3.556858661752197
OPENEYE_Name	8-anilinonaphthalene-1-sulfonic acid
SMILES	c1ccc(cc1)Nc2cccc3c2c(ccc3)S(=O)(=O)O
Canonical_SMILES	OS(=O)(=O)c1cccc2c1c(ccc2)Nc1ccccc1
InChI	1/C16H13NO3S/c18-21(19,20)15-11-5-7-12-6-4-10-14(16(12)15)17-13-8-2-1-3-9-13/h1-11,17H,(H,18,19,20)/f/h18H
InChI_3D	1S/C16H13NO3S/c18-21(19,20)15-11-5-7-12-6-4-10-14(16(12)15)17-13-8-2-1-3-9-13/h1-11,17H,(H,18,19,20)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,13,17,18,19,20,21/E:(2,3)(8,9)(18,19,20)/F:1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,13,17,20,18,19,21/E:(2,3)(8,9)(19,20)/CRV:21.6/rA:34nCCCCCCCCCCCCCCCCNOOOSHHHHHHHHHHHHH/rB:d1;s1;;;d4;d5;s2;d3;s4;s5;s6s7;d12;d8s9;d10s13;d11s13;s14s15;;;;s16d18d19s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s17;s20;/rC:-1.7392,4.7687,0;-1.7421,3.7687,0;-.8746,5.2712,0;;3.4748,.0022,0;.8679,-.4978,0;2.6038,-.4989,0;-.8716,3.2661,0;-.0041,4.7686,0;0,1.0057,0;3.4735,1.0079,0;1.7371,0,0;1.7358,1.0057,0;.0019,3.7635,0;.8679,1.5135,0;2.6012,1.5124,0;.8679,3.2635,0;1.5985,2.5097,0;3.5985,2.5151,0;2.5959,3.5124,0;2.5985,2.5124,0;-2.1722,5.0187,0;-2.1755,3.5193,0;-.8753,5.7712,0;-.4327,-.2506,0;3.9078,-.2479,0;.8677,-.9978,0;2.6037,-.9989,0;-.873,2.7661,0;.4282,5.0199,0;-.4337,1.2544,0;3.9064,1.258,0;1.3009,3.5135,0;2.1622,3.7612,0;
Duplicates	DB04474
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04474.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04474.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04474.sdf