CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08000 (7514)

Formula C₁₄H₉NO₇S

MW 335.29

InChIKey ZTJGXDGAXGWOGR-YSFRZULJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 34

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 7

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -0.84

logP 1.7858

PSA 137.43

MR 80.6646

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -222.68794

PM7_Total_Energy_ev -4270.87683

PM7_Electronic_Energy_ev -29294.18738

PM7_Dipole_Debye 5.10582

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.698

PM7_LUMO_Energy_ev -2.071

PM7_COSMO_Area_square_ang 290.69

PM7_COSMO_Volue_cubic_ang 333

PM7_Electron_Affinity_ev 2.071

PM7_Ionization_Energy_ev 9.698

PM7_Energy_Gap_ev 7.627

PM7_Global_Hardness_ev 3.8135

PM7_Global_Softness_ev 0.2622263012980202

PM7_Chemical_Potential_ev -5.8845

PM7_Electronigativity_ev 5.8845

PM7_Back_Donation_Energy_ev -0.953375

PM7_Electrophilicity_ev 4.540099678772781

OPENEYE_Name 2-(carboxymethyl)-1,3,3-trioxo-benzo[e][1,2]benzothiazole-4-carboxylic acid

SMILES c1ccc2c(c1)cc(c3c2C(=O)N(S3(=O)=O)CC(=O)O)C(=O)O

Canonical_SMILES OC(=O)CN1C(=O)c2c(S1(=O)=O)c(cc1c2cccc1)C(=O)O

InChI 1/C14H9NO7S/c16-10(17)6-15-13(18)11-8-4-2-1-3-7(8)5-9(14(19)20)12(11)23(15,21)22/h1-5H,6H2,(H,16,17)(H,19,20)/f/h16,19H

InChI_3D 1S/C14H9NO7S/c16-10(17)6-15-13(18)11-8-4-2-1-3-7(8)5-9(14(19)20)12(11)23(15,21)22/h1-5H,6H2,(H,16,17)(H,19,20)

AuxInfo 1/1/N:1,2,3,4,5,14,6,7,9,13,8,10,11,12,15,18,22,16,17,21,19,20,23/E:(16,17)(19,20)(21,22)/F:1,2,3,4,5,14,6,7,9,13,8,10,11,12,15,22,18,16,21,17,19,20,23/E:(21,22)/CRV:23.6/rA:32nCCCCCCCCCCCCCCNOOOOOOOSHHHHHHHHH/rB:d1;s1;s2;;d3s5;d4s6;s7;d5;d8s9;s8;s9;;s13;s11s14;d11;d12;d13;;;s12;s13;s10s15d19d20;s1;s2;s3;s4;s5;s14;s14;s21;s22;/rC:;0,1.0056,0;.8679,-.4978,0;.8679,1.5134,0;2.6038,-.4989,0;1.7371,0,0;1.7358,1.0056,0;2.6012,1.5124,0;3.4748,.0022,0;3.4726,1.0054,0;2.814,2.4976,0;4.9906,-.8723,0;4.8225,4.3287,0;4.3198,3.4643,0;3.817,2.5999,0;2.1472,3.2429,0;4.991,-1.8723,0;5.8225,4.3255,0;5.0917,2.1746,0;4.8091,.8665,0;5.8565,-.372,0;4.3253,5.1964,0;4.224,1.6775,0;-.4327,-.2506,0;-.4337,1.2543,0;.8677,-.9978,0;.8679,2.0134,0;2.6037,-.9989,0;4.752,3.2129,0;3.8876,3.7157,0;6.2896,-.6219,0;4.5767,5.6286,0;

Duplicates DB08000

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08000.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08000.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08000.sdf

Formula	C₁₄H₉NO₇S
MW	335.29
InChIKey	ZTJGXDGAXGWOGR-YSFRZULJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	34
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	7
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-0.84
logP	1.7858
PSA	137.43
MR	80.6646
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-222.68794
PM7_Total_Energy_ev	-4270.87683
PM7_Electronic_Energy_ev	-29294.18738
PM7_Dipole_Debye	5.10582
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.698
PM7_LUMO_Energy_ev	-2.071
PM7_COSMO_Area_square_ang	290.69
PM7_COSMO_Volue_cubic_ang	333
PM7_Electron_Affinity_ev	2.071
PM7_Ionization_Energy_ev	9.698
PM7_Energy_Gap_ev	7.627
PM7_Global_Hardness_ev	3.8135
PM7_Global_Softness_ev	0.2622263012980202
PM7_Chemical_Potential_ev	-5.8845
PM7_Electronigativity_ev	5.8845
PM7_Back_Donation_Energy_ev	-0.953375
PM7_Electrophilicity_ev	4.540099678772781
OPENEYE_Name	2-(carboxymethyl)-1,3,3-trioxo-benzo[e][1,2]benzothiazole-4-carboxylic acid
SMILES	c1ccc2c(c1)cc(c3c2C(=O)N(S3(=O)=O)CC(=O)O)C(=O)O
Canonical_SMILES	OC(=O)CN1C(=O)c2c(S1(=O)=O)c(cc1c2cccc1)C(=O)O
InChI	1/C14H9NO7S/c16-10(17)6-15-13(18)11-8-4-2-1-3-7(8)5-9(14(19)20)12(11)23(15,21)22/h1-5H,6H2,(H,16,17)(H,19,20)/f/h16,19H
InChI_3D	1S/C14H9NO7S/c16-10(17)6-15-13(18)11-8-4-2-1-3-7(8)5-9(14(19)20)12(11)23(15,21)22/h1-5H,6H2,(H,16,17)(H,19,20)
AuxInfo	1/1/N:1,2,3,4,5,14,6,7,9,13,8,10,11,12,15,18,22,16,17,21,19,20,23/E:(16,17)(19,20)(21,22)/F:1,2,3,4,5,14,6,7,9,13,8,10,11,12,15,22,18,16,21,17,19,20,23/E:(21,22)/CRV:23.6/rA:32nCCCCCCCCCCCCCCNOOOOOOOSHHHHHHHHH/rB:d1;s1;s2;;d3s5;d4s6;s7;d5;d8s9;s8;s9;;s13;s11s14;d11;d12;d13;;;s12;s13;s10s15d19d20;s1;s2;s3;s4;s5;s14;s14;s21;s22;/rC:;0,1.0056,0;.8679,-.4978,0;.8679,1.5134,0;2.6038,-.4989,0;1.7371,0,0;1.7358,1.0056,0;2.6012,1.5124,0;3.4748,.0022,0;3.4726,1.0054,0;2.814,2.4976,0;4.9906,-.8723,0;4.8225,4.3287,0;4.3198,3.4643,0;3.817,2.5999,0;2.1472,3.2429,0;4.991,-1.8723,0;5.8225,4.3255,0;5.0917,2.1746,0;4.8091,.8665,0;5.8565,-.372,0;4.3253,5.1964,0;4.224,1.6775,0;-.4327,-.2506,0;-.4337,1.2543,0;.8677,-.9978,0;.8679,2.0134,0;2.6037,-.9989,0;4.752,3.2129,0;3.8876,3.7157,0;6.2896,-.6219,0;4.5767,5.6286,0;
Duplicates	DB08000
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08000.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08000.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08000.sdf