CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02622 (2901)

Formula C₉H₇NO₅

MW 209.16

InChIKey QBYNNSFEMMNINN-TUSFSZEUNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 22

Number_Heavy_Atoms 15

Number_Rings 1

Number_Bonds 22

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -0.63

logP 0.4809

PSA 103.7

MR 49.4858

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -179.94215

PM7_Total_Energy_ev -2862.8849

PM7_Electronic_Energy_ev -15059.46388

PM7_Dipole_Debye 4.58136

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.738

PM7_LUMO_Energy_ev -1.348

PM7_COSMO_Area_square_ang 213.8

PM7_COSMO_Volue_cubic_ang 219.58

PM7_Electron_Affinity_ev 1.348

PM7_Ionization_Energy_ev 9.738

PM7_Energy_Gap_ev 8.39

PM7_Global_Hardness_ev 4.195

PM7_Global_Softness_ev 0.23837902264600716

PM7_Chemical_Potential_ev -5.543

PM7_Electronigativity_ev 5.543

PM7_Back_Donation_Energy_ev -1.04875

PM7_Electrophilicity_ev 3.662079737783075

OPENEYE_Name 2-(oxaloamino)benzoic acid

SMILES c1ccc(c(c1)C(=O)O)NC(=O)C(=O)O

Canonical_SMILES O=C(C(=O)O)Nc1ccccc1C(=O)O

InChI 1/C9H7NO5/c11-7(9(14)15)10-6-4-2-1-3-5(6)8(12)13/h1-4H,(H,10,11)(H,12,13)(H,14,15)/f/h10,12,14H

InChI_3D 1S/C9H7NO5/c11-7(9(14)15)10-6-4-2-1-3-5(6)8(12)13/h1-4H,(H,10,11)(H,12,13)(H,14,15)

AuxInfo 1/1/N:1,2,3,4,5,6,8,7,9,10,12,11,14,13,15/E:(12,13)(14,15)/F:1,2,3,4,5,6,8,7,9,10,12,14,11,15,13/rA:22nCCCCCCCCCNOOOOOHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;;s8;s6s8;d7;d8;d9;s7;s9;s1;s2;s3;s4;s10;s14;s15;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;1.735,2.0001,0;-.866,3.5104,0;-.866,4.5104,0;0,3.0104,0;2.5995,1.4976,0;-1.7321,3.0104,0;0,5.0104,0;1.7379,3.0001,0;-1.7321,5.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;.433,3.2604,0;2.1717,3.2489,0;-1.7321,5.5104,0;

Duplicates DB02622

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02622.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02622.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02622.sdf

Formula	C₉H₇NO₅
MW	209.16
InChIKey	QBYNNSFEMMNINN-TUSFSZEUNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	22
Number_Heavy_Atoms	15
Number_Rings	1
Number_Bonds	22
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-0.63
logP	0.4809
PSA	103.7
MR	49.4858
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-179.94215
PM7_Total_Energy_ev	-2862.8849
PM7_Electronic_Energy_ev	-15059.46388
PM7_Dipole_Debye	4.58136
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.738
PM7_LUMO_Energy_ev	-1.348
PM7_COSMO_Area_square_ang	213.8
PM7_COSMO_Volue_cubic_ang	219.58
PM7_Electron_Affinity_ev	1.348
PM7_Ionization_Energy_ev	9.738
PM7_Energy_Gap_ev	8.39
PM7_Global_Hardness_ev	4.195
PM7_Global_Softness_ev	0.23837902264600716
PM7_Chemical_Potential_ev	-5.543
PM7_Electronigativity_ev	5.543
PM7_Back_Donation_Energy_ev	-1.04875
PM7_Electrophilicity_ev	3.662079737783075
OPENEYE_Name	2-(oxaloamino)benzoic acid
SMILES	c1ccc(c(c1)C(=O)O)NC(=O)C(=O)O
Canonical_SMILES	O=C(C(=O)O)Nc1ccccc1C(=O)O
InChI	1/C9H7NO5/c11-7(9(14)15)10-6-4-2-1-3-5(6)8(12)13/h1-4H,(H,10,11)(H,12,13)(H,14,15)/f/h10,12,14H
InChI_3D	1S/C9H7NO5/c11-7(9(14)15)10-6-4-2-1-3-5(6)8(12)13/h1-4H,(H,10,11)(H,12,13)(H,14,15)
AuxInfo	1/1/N:1,2,3,4,5,6,8,7,9,10,12,11,14,13,15/E:(12,13)(14,15)/F:1,2,3,4,5,6,8,7,9,10,12,14,11,15,13/rA:22nCCCCCCCCCNOOOOOHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;;s8;s6s8;d7;d8;d9;s7;s9;s1;s2;s3;s4;s10;s14;s15;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;1.735,2.0001,0;-.866,3.5104,0;-.866,4.5104,0;0,3.0104,0;2.5995,1.4976,0;-1.7321,3.0104,0;0,5.0104,0;1.7379,3.0001,0;-1.7321,5.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;.433,3.2604,0;2.1717,3.2489,0;-1.7321,5.5104,0;
Duplicates	DB02622
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02622.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02622.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02622.sdf