CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI15953_s0 (5295)

Formula C₇H₅NO₃

MW 151.12

InChIKey BQEPLNUEGNSUTM-KZFATGLANA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 16

Number_Heavy_Atoms 11

Number_Rings 1

Number_Bonds 16

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -0.23

logP 0.2558

PSA 78.22

MR 38.2635

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -54.87399

PM7_Total_Energy_ev -1997.74337

PM7_Electronic_Energy_ev -9018.45991

PM7_Dipole_Debye 3.28643

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.583

PM7_LUMO_Energy_ev -2.258

PM7_COSMO_Area_square_ang 168.02

PM7_COSMO_Volue_cubic_ang 165.97

PM7_Electron_Affinity_ev 2.258

PM7_Ionization_Energy_ev 10.583

PM7_Energy_Gap_ev 8.325

PM7_Global_Hardness_ev 4.1625

PM7_Global_Softness_ev 0.24024024024024024

PM7_Chemical_Potential_ev -6.4205

PM7_Electronigativity_ev 6.4205

PM7_Back_Donation_Energy_ev -1.040625

PM7_Electrophilicity_ev 4.95169012012012

OPENEYE_Name 6-imino-5-oxo-cyclohexa-1,3-diene-1-carboxylic acid

SMILES C1=CC(=O)C(=N)C(=C1)C(=O)O

Canonical_SMILES OC(=O)C1=CC=CC(=O)C1=N

InChI 1/C7H5NO3/c8-6-4(7(10)11)2-1-3-5(6)9/h1-3,8H,(H,10,11)/f/h10H

InChI_3D 1S/C7H5NO3/c8-6-4(7(10)11)2-1-3-5(6)9/h1-3,8H,(H,10,11)/b8-6-

AuxInfo 1/1/N:1,3,2,4,6,5,7,8,9,10,11/E:(10,11)/F:1,3,2,4,6,5,7,8,9,11,10/rA:16nCCCCCCCNOOOHHHHH/rB:d1;s1;d3;s4;s2s5;s4;w5;d6;d7;s7;s1;s2;s3;s8;s11;/rC:-.8675,.4975,0;-.8675,1.5027,0;;.8675,.4975,0;.8675,1.5027,0;0,2.0104,0;1.7328,-.0038,0;1.735,2.0001,0;0,3.0104,0;1.7313,-1.0038,0;2.5995,.495,0;-1.3001,.2469,0;-1.3012,1.7514,0;0,-.5,0;1.7365,2.5001,0;3.0322,.2444,0;

Duplicates ChEBI15953_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15953_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15953_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15953_s0.sdf

Formula	C₇H₅NO₃
MW	151.12
InChIKey	BQEPLNUEGNSUTM-KZFATGLANA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	16
Number_Heavy_Atoms	11
Number_Rings	1
Number_Bonds	16
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-0.23
logP	0.2558
PSA	78.22
MR	38.2635
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-54.87399
PM7_Total_Energy_ev	-1997.74337
PM7_Electronic_Energy_ev	-9018.45991
PM7_Dipole_Debye	3.28643
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.583
PM7_LUMO_Energy_ev	-2.258
PM7_COSMO_Area_square_ang	168.02
PM7_COSMO_Volue_cubic_ang	165.97
PM7_Electron_Affinity_ev	2.258
PM7_Ionization_Energy_ev	10.583
PM7_Energy_Gap_ev	8.325
PM7_Global_Hardness_ev	4.1625
PM7_Global_Softness_ev	0.24024024024024024
PM7_Chemical_Potential_ev	-6.4205
PM7_Electronigativity_ev	6.4205
PM7_Back_Donation_Energy_ev	-1.040625
PM7_Electrophilicity_ev	4.95169012012012
OPENEYE_Name	6-imino-5-oxo-cyclohexa-1,3-diene-1-carboxylic acid
SMILES	C1=CC(=O)C(=N)C(=C1)C(=O)O
Canonical_SMILES	OC(=O)C1=CC=CC(=O)C1=N
InChI	1/C7H5NO3/c8-6-4(7(10)11)2-1-3-5(6)9/h1-3,8H,(H,10,11)/f/h10H
InChI_3D	1S/C7H5NO3/c8-6-4(7(10)11)2-1-3-5(6)9/h1-3,8H,(H,10,11)/b8-6-
AuxInfo	1/1/N:1,3,2,4,6,5,7,8,9,10,11/E:(10,11)/F:1,3,2,4,6,5,7,8,9,11,10/rA:16nCCCCCCCNOOOHHHHH/rB:d1;s1;d3;s4;s2s5;s4;w5;d6;d7;s7;s1;s2;s3;s8;s11;/rC:-.8675,.4975,0;-.8675,1.5027,0;;.8675,.4975,0;.8675,1.5027,0;0,2.0104,0;1.7328,-.0038,0;1.735,2.0001,0;0,3.0104,0;1.7313,-1.0038,0;2.5995,.495,0;-1.3001,.2469,0;-1.3012,1.7514,0;0,-.5,0;1.7365,2.5001,0;3.0322,.2444,0;
Duplicates	ChEBI15953_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15953_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15953_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15953_s0.sdf