CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187870_t0 (102266)

Formula C₈H₇NO₄

MW 181.15

InChIKey WMUZDBZPDLHUMW-KZFATGLANA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 21

Number_Heavy_Atoms 13

Number_Rings 1

Number_Bonds 21

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -0.65

logP 1.6365

PSA 86.96

MR 45.2283

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -70.46854

PM7_Total_Energy_ev -2441.65819

PM7_Electronic_Energy_ev -12350.00295

PM7_Dipole_Debye 4.68964

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.545

PM7_LUMO_Energy_ev -1.285

PM7_COSMO_Area_square_ang 194.13

PM7_COSMO_Volue_cubic_ang 200.49

PM7_Electron_Affinity_ev 1.285

PM7_Ionization_Energy_ev 10.545

PM7_Energy_Gap_ev 9.26

PM7_Global_Hardness_ev 4.63

PM7_Global_Softness_ev 0.2159827213822894

PM7_Chemical_Potential_ev -5.915

PM7_Electronigativity_ev 5.915

PM7_Back_Donation_Energy_ev -1.1575

PM7_Electrophilicity_ev 3.7783180345572354

OPENEYE_Name 2-(2-nitrophenyl)acetic acid

SMILES c1ccc(c(c1)CC(=O)O)[N+](=O)[O-]

Canonical_SMILES OC(=O)Cc1ccccc1[N](=O)O

InChI 1/C8H7NO4/c10-8(11)5-6-3-1-2-4-7(6)9(12)13/h1-4H,5H2,(H,10,11)/f/h10H

InChI_3D 1S/C8H8NO4/c10-8(11)5-6-3-1-2-4-7(6)9(12)13/h1-4H,5H2,(H,10,11)(H,12,13)

AuxInfo 1/1/N:1,2,3,4,8,5,6,7,9,11,13,10,12/E:(10,11)(12,13)/F:1,2,3,4,8,5,6,7,9,13,11,10,12/E:(12,13)/CRV:9.5/rA:20nCCCCCCCCN+O-OOOHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s5s7;s6;s9;d7;d9;s7;s1;s2;s3;s4;s8;s8;s13;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;2.6025,2.4976,0;1.735,2.0001,0;0,3.0104,0;-.866,3.5104,0;3.467,1.995,0;.866,3.5104,0;2.6054,3.4976,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.4863,2.4339,0;1.9837,1.5664,0;3.0392,3.7463,0;

Duplicates ChEBI187870_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187870_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187870_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187870_t0.sdf

Formula	C₈H₇NO₄
MW	181.15
InChIKey	WMUZDBZPDLHUMW-KZFATGLANA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	21
Number_Heavy_Atoms	13
Number_Rings	1
Number_Bonds	21
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-0.65
logP	1.6365
PSA	86.96
MR	45.2283
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-70.46854
PM7_Total_Energy_ev	-2441.65819
PM7_Electronic_Energy_ev	-12350.00295
PM7_Dipole_Debye	4.68964
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.545
PM7_LUMO_Energy_ev	-1.285
PM7_COSMO_Area_square_ang	194.13
PM7_COSMO_Volue_cubic_ang	200.49
PM7_Electron_Affinity_ev	1.285
PM7_Ionization_Energy_ev	10.545
PM7_Energy_Gap_ev	9.26
PM7_Global_Hardness_ev	4.63
PM7_Global_Softness_ev	0.2159827213822894
PM7_Chemical_Potential_ev	-5.915
PM7_Electronigativity_ev	5.915
PM7_Back_Donation_Energy_ev	-1.1575
PM7_Electrophilicity_ev	3.7783180345572354
OPENEYE_Name	2-(2-nitrophenyl)acetic acid
SMILES	c1ccc(c(c1)CC(=O)O)[N+](=O)[O-]
Canonical_SMILES	OC(=O)Cc1ccccc1[N](=O)O
InChI	1/C8H7NO4/c10-8(11)5-6-3-1-2-4-7(6)9(12)13/h1-4H,5H2,(H,10,11)/f/h10H
InChI_3D	1S/C8H8NO4/c10-8(11)5-6-3-1-2-4-7(6)9(12)13/h1-4H,5H2,(H,10,11)(H,12,13)
AuxInfo	1/1/N:1,2,3,4,8,5,6,7,9,11,13,10,12/E:(10,11)(12,13)/F:1,2,3,4,8,5,6,7,9,13,11,10,12/E:(12,13)/CRV:9.5/rA:20nCCCCCCCCN+O-OOOHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s5s7;s6;s9;d7;d9;s7;s1;s2;s3;s4;s8;s8;s13;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;2.6025,2.4976,0;1.735,2.0001,0;0,3.0104,0;-.866,3.5104,0;3.467,1.995,0;.866,3.5104,0;2.6054,3.4976,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.4863,2.4339,0;1.9837,1.5664,0;3.0392,3.7463,0;
Duplicates	ChEBI187870_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187870_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187870_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187870_t0.sdf