CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08193_t0 (7762)

Formula C₈H₇NO₄

MW 181.15

InChIKey WUKHOVCMWXMOOA-KZFATGLANA-N

Entry_Date 2023-09-01

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 -72.67618

PM7_Total_Energy_ev -2441.77104

PM7_Electronic_Energy_ev -11934.35534

PM7_Dipole_Debye 5.64678

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.594

PM7_LUMO_Energy_ev -1.435

PM7_COSMO_Area_square_ang 199.92

PM7_COSMO_Volue_cubic_ang 201.13

PM7_Electron_Affinity_ev 1.435

PM7_Ionization_Energy_ev 10.594

PM7_Energy_Gap_ev 9.159

PM7_Global_Hardness_ev 4.5795

PM7_Global_Softness_ev 0.21836445026749646

PM7_Chemical_Potential_ev -6.0145

PM7_Electronigativity_ev 6.0145

PM7_Back_Donation_Energy_ev -1.144875

PM7_Electrophilicity_ev 3.949580767551043

OPENEYE_Name 2-(3-nitrophenyl)acetic acid

SMILES c1cc(cc(c1)[N+](=O)[O-])CC(=O)O

Canonical_SMILES OC(=O)Cc1cccc(c1)[N](=O)O

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

InChI_3D 1S/C8H8NO4/c10-8(11)5-6-2-1-3-7(4-6)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;;s2d4;d3s4;;s5s7;s6;s9;d7;d9;s7;s1;s2;s3;s4;s8;s8;s13;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;2.5981,-.505,0;1.7328,-.0038,0;0,3.0104,0;-.866,3.5104,0;2.5966,-1.505,0;.866,3.5104,0;3.4648,-.0063,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.9834,.4289,0;1.4822,-.4364,0;3.8975,-.2569,0;

Duplicates DB08193_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08193_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08193_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08193_t0.sdf

Formula	C₈H₇NO₄
MW	181.15
InChIKey	WUKHOVCMWXMOOA-KZFATGLANA-N
Entry_Date	2023-09-01
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	-72.67618
PM7_Total_Energy_ev	-2441.77104
PM7_Electronic_Energy_ev	-11934.35534
PM7_Dipole_Debye	5.64678
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.594
PM7_LUMO_Energy_ev	-1.435
PM7_COSMO_Area_square_ang	199.92
PM7_COSMO_Volue_cubic_ang	201.13
PM7_Electron_Affinity_ev	1.435
PM7_Ionization_Energy_ev	10.594
PM7_Energy_Gap_ev	9.159
PM7_Global_Hardness_ev	4.5795
PM7_Global_Softness_ev	0.21836445026749646
PM7_Chemical_Potential_ev	-6.0145
PM7_Electronigativity_ev	6.0145
PM7_Back_Donation_Energy_ev	-1.144875
PM7_Electrophilicity_ev	3.949580767551043
OPENEYE_Name	2-(3-nitrophenyl)acetic acid
SMILES	c1cc(cc(c1)[N+](=O)[O-])CC(=O)O
Canonical_SMILES	OC(=O)Cc1cccc(c1)[N](=O)O
InChI	1/C8H7NO4/c10-8(11)5-6-2-1-3-7(4-6)9(12)13/h1-4H,5H2,(H,10,11)/f/h10H
InChI_3D	1S/C8H8NO4/c10-8(11)5-6-2-1-3-7(4-6)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;;s2d4;d3s4;;s5s7;s6;s9;d7;d9;s7;s1;s2;s3;s4;s8;s8;s13;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;2.5981,-.505,0;1.7328,-.0038,0;0,3.0104,0;-.866,3.5104,0;2.5966,-1.505,0;.866,3.5104,0;3.4648,-.0063,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.9834,.4289,0;1.4822,-.4364,0;3.8975,-.2569,0;
Duplicates	DB08193_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08193_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08193_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08193_t0.sdf