CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI546274_t0 (108777)

Formula C₈H₇NO₅

MW 197.15

InChIKey QBHBHOSRLDPIHG-WXRBYKJCNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 22

Number_Heavy_Atoms 14

Number_Rings 1

Number_Bonds 22

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -1.19

logP 1.3421

PSA 107.19

MR 47.2513

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -120.24497

PM7_Total_Energy_ev -2737.23679

PM7_Electronic_Energy_ev -13830.22017

PM7_Dipole_Debye 4.81594

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.025

PM7_LUMO_Energy_ev -1.569

PM7_COSMO_Area_square_ang 205.67

PM7_COSMO_Volue_cubic_ang 209.34

PM7_Electron_Affinity_ev 1.569

PM7_Ionization_Energy_ev 10.025

PM7_Energy_Gap_ev 8.456

PM7_Global_Hardness_ev 4.228

PM7_Global_Softness_ev 0.23651844843897823

PM7_Chemical_Potential_ev -5.797

PM7_Electronigativity_ev 5.797

PM7_Back_Donation_Energy_ev -1.057

PM7_Electrophilicity_ev 3.974125946073794

OPENEYE_Name 2-(4-hydroxy-3-nitro-phenyl)acetic acid

SMILES c1cc(c(cc1CC(=O)O)[N+](=O)[O-])O

Canonical_SMILES OC(=O)Cc1ccc(c(c1)[N](=O)O)O

InChI 1/C8H7NO5/c10-7-2-1-5(4-8(11)12)3-6(7)9(13)14/h1-3,10H,4H2,(H,11,12)/f/h11H

InChI_3D 1S/C8H8NO5/c10-7-2-1-5(4-8(11)12)3-6(7)9(13)14/h1-3,10H,4H2,(H,11,12)(H,13,14)

AuxInfo 1/1/N:1,2,3,8,4,5,6,7,9,13,11,14,10,12/E:(11,12)(13,14)/F:1,2,3,8,4,5,6,7,9,13,14,11,10,12/E:(13,14)/CRV:9.5/rA:21nCCCCCCCCN+O-OOOOHHHHHHH/rB:d1;;s1d3;s3;s2d5;;s4s7;s5;s9;d7;d9;s6;s7;s1;s2;s3;s8;s8;s13;s14;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;;.8675,1.5027,0;0,2.0104,0;0,-2,0;0,-1,0;1.735,2.0001,0;1.7379,3.0001,0;-.866,-2.5,0;2.5995,1.4976,0;0,3.0104,0;.866,-2.5,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3001,.2469,0;.5,-1,0;-.5,-1,0;-.433,3.2604,0;.866,-3,0;

Duplicates ChEBI546274_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000500000-0000549999/Compound-0000546250-0000546499/ChEBI546274_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000500000-0000549999/Compound-0000546250-0000546499/ChEBI546274_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000500000-0000549999/Compound-0000546250-0000546499/ChEBI546274_t0.sdf

Formula	C₈H₇NO₅
MW	197.15
InChIKey	QBHBHOSRLDPIHG-WXRBYKJCNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	22
Number_Heavy_Atoms	14
Number_Rings	1
Number_Bonds	22
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-1.19
logP	1.3421
PSA	107.19
MR	47.2513
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-120.24497
PM7_Total_Energy_ev	-2737.23679
PM7_Electronic_Energy_ev	-13830.22017
PM7_Dipole_Debye	4.81594
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.025
PM7_LUMO_Energy_ev	-1.569
PM7_COSMO_Area_square_ang	205.67
PM7_COSMO_Volue_cubic_ang	209.34
PM7_Electron_Affinity_ev	1.569
PM7_Ionization_Energy_ev	10.025
PM7_Energy_Gap_ev	8.456
PM7_Global_Hardness_ev	4.228
PM7_Global_Softness_ev	0.23651844843897823
PM7_Chemical_Potential_ev	-5.797
PM7_Electronigativity_ev	5.797
PM7_Back_Donation_Energy_ev	-1.057
PM7_Electrophilicity_ev	3.974125946073794
OPENEYE_Name	2-(4-hydroxy-3-nitro-phenyl)acetic acid
SMILES	c1cc(c(cc1CC(=O)O)[N+](=O)[O-])O
Canonical_SMILES	OC(=O)Cc1ccc(c(c1)[N](=O)O)O
InChI	1/C8H7NO5/c10-7-2-1-5(4-8(11)12)3-6(7)9(13)14/h1-3,10H,4H2,(H,11,12)/f/h11H
InChI_3D	1S/C8H8NO5/c10-7-2-1-5(4-8(11)12)3-6(7)9(13)14/h1-3,10H,4H2,(H,11,12)(H,13,14)
AuxInfo	1/1/N:1,2,3,8,4,5,6,7,9,13,11,14,10,12/E:(11,12)(13,14)/F:1,2,3,8,4,5,6,7,9,13,14,11,10,12/E:(13,14)/CRV:9.5/rA:21nCCCCCCCCN+O-OOOOHHHHHHH/rB:d1;;s1d3;s3;s2d5;;s4s7;s5;s9;d7;d9;s6;s7;s1;s2;s3;s8;s8;s13;s14;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;;.8675,1.5027,0;0,2.0104,0;0,-2,0;0,-1,0;1.735,2.0001,0;1.7379,3.0001,0;-.866,-2.5,0;2.5995,1.4976,0;0,3.0104,0;.866,-2.5,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3001,.2469,0;.5,-1,0;-.5,-1,0;-.433,3.2604,0;.866,-3,0;
Duplicates	ChEBI546274_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000500000-0000549999/Compound-0000546250-0000546499/ChEBI546274_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000500000-0000549999/Compound-0000546250-0000546499/ChEBI546274_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000500000-0000549999/Compound-0000546250-0000546499/ChEBI546274_t0.sdf