CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07331_t0 (6756)

Formula C₈H₇NO₄

MW 181.15

InChIKey YBADLXQNJCMBKR-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 -72.91217

PM7_Total_Energy_ev -2441.78436

PM7_Electronic_Energy_ev -11829.36726

PM7_Dipole_Debye 5.89213

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.664

PM7_LUMO_Energy_ev -1.465

PM7_COSMO_Area_square_ang 199.83

PM7_COSMO_Volue_cubic_ang 201.38

PM7_Electron_Affinity_ev 1.465

PM7_Ionization_Energy_ev 10.664

PM7_Energy_Gap_ev 9.199

PM7_Global_Hardness_ev 4.5995

PM7_Global_Softness_ev 0.2174149364061311

PM7_Chemical_Potential_ev -6.0645

PM7_Electronigativity_ev 6.0645

PM7_Back_Donation_Energy_ev -1.149875

PM7_Electrophilicity_ev 3.9980606859441243

OPENEYE_Name 2-(4-nitrophenyl)acetic acid

SMILES c1cc(ccc1CC(=O)O)[N+](=O)[O-]

Canonical_SMILES OC(=O)Cc1ccc(cc1)[N](=O)O

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

InChI_3D 1S/C8H8NO4/c10-8(11)5-6-1-3-7(4-2-6)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:(1,2)(3,4)(10,11)(12,13)/F:1,2,3,4,8,5,6,7,9,13,11,10,12/E:(1,2)(3,4)(12,13)/CRV:9.5/rA:20nCCCCCCCCN+O-OOOHHHHHHH/rB:;d1;s2;s1d2;s3d4;;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;0,-2,0;0,-1,0;0,3.0104,0;-.866,3.5104,0;-.866,-2.5,0;.866,3.5104,0;.866,-2.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.5,-1,0;-.5,-1,0;.866,-3,0;

Duplicates DB07331_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07331_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07331_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07331_t0.sdf

Formula	C₈H₇NO₄
MW	181.15
InChIKey	YBADLXQNJCMBKR-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	-72.91217
PM7_Total_Energy_ev	-2441.78436
PM7_Electronic_Energy_ev	-11829.36726
PM7_Dipole_Debye	5.89213
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.664
PM7_LUMO_Energy_ev	-1.465
PM7_COSMO_Area_square_ang	199.83
PM7_COSMO_Volue_cubic_ang	201.38
PM7_Electron_Affinity_ev	1.465
PM7_Ionization_Energy_ev	10.664
PM7_Energy_Gap_ev	9.199
PM7_Global_Hardness_ev	4.5995
PM7_Global_Softness_ev	0.2174149364061311
PM7_Chemical_Potential_ev	-6.0645
PM7_Electronigativity_ev	6.0645
PM7_Back_Donation_Energy_ev	-1.149875
PM7_Electrophilicity_ev	3.9980606859441243
OPENEYE_Name	2-(4-nitrophenyl)acetic acid
SMILES	c1cc(ccc1CC(=O)O)[N+](=O)[O-]
Canonical_SMILES	OC(=O)Cc1ccc(cc1)[N](=O)O
InChI	1/C8H7NO4/c10-8(11)5-6-1-3-7(4-2-6)9(12)13/h1-4H,5H2,(H,10,11)/f/h10H
InChI_3D	1S/C8H8NO4/c10-8(11)5-6-1-3-7(4-2-6)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:(1,2)(3,4)(10,11)(12,13)/F:1,2,3,4,8,5,6,7,9,13,11,10,12/E:(1,2)(3,4)(12,13)/CRV:9.5/rA:20nCCCCCCCCN+O-OOOHHHHHHH/rB:;d1;s2;s1d2;s3d4;;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;0,-2,0;0,-1,0;0,3.0104,0;-.866,3.5104,0;-.866,-2.5,0;.866,3.5104,0;.866,-2.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.5,-1,0;-.5,-1,0;.866,-3,0;
Duplicates	DB07331_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07331_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07331_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07331_t0.sdf