CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101263_t1 (1342)

Formula C₇H₄NO₄

MW 166.11

InChIKey OTLNPYWUJOZPPA-HPEQWYQZNA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 17

Number_Heavy_Atoms 12

Number_Rings 1

Number_Bonds 17

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.59

logP 1.8162

PSA 83.12

MR 42.2233

ABS 0.56

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -108.49085

PM7_Total_Energy_ev -2280.27036

PM7_Electronic_Energy_ev -10162.39374

PM7_Dipole_Debye 9.58752

PM7_Point_Group C2v

PM7_HOMO_Energy_ev -5.514

PM7_LUMO_Energy_ev 1.64

PM7_COSMO_Area_square_ang 178.01

PM7_COSMO_Volue_cubic_ang 175.19

PM7_Electron_Affinity_ev -1.64

PM7_Ionization_Energy_ev 5.514

PM7_Energy_Gap_ev 7.154

PM7_Global_Hardness_ev 3.577

PM7_Global_Softness_ev 0.2795638803466592

PM7_Chemical_Potential_ev -1.937

PM7_Electronigativity_ev 1.937

PM7_Back_Donation_Energy_ev -0.89425

PM7_Electrophilicity_ev 0.5244575062901873

OPENEYE_Name 4-nitrobenzoate

SMILES c1cc(ccc1C(=O)[O-])N(=O)=O

Canonical_SMILES OC(=O)c1ccc(cc1)N(=O)=O

InChI 1/C7H5NO4/c9-7(10)5-1-3-6(4-2-5)8(11)12/h1-4H,(H,9,10)/p-1/fC7H4NO4/q-1

InChI_3D 1S/C7H5NO4/c9-7(10)5-1-3-6(4-2-5)8(11)12/h1-4H,(H,9,10)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,10,12,9,11/E:(1,2)(3,4)(9,10)(11,12)/F:m/E:m/CRV:8.5/rA:16nCCCCCCCNOOOO-HHHH/rB:;d1;s2;s1d2;s3d4;s5;s6;d8;d7;d8;s7;s1;s2;s3;s4;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-1,0;0,3.0104,0;-.866,3.5104,0;-.866,-1.5,0;.866,3.5104,0;.866,-1.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;

Duplicates CHEMBL101263_t1;CHEMBL1762655_m2_t0;CHEMBL1762655_m2_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101263_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101263_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101263_t1.sdf

Formula	C₇H₄NO₄
MW	166.11
InChIKey	OTLNPYWUJOZPPA-HPEQWYQZNA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	17
Number_Heavy_Atoms	12
Number_Rings	1
Number_Bonds	17
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.59
logP	1.8162
PSA	83.12
MR	42.2233
ABS	0.56
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-108.49085
PM7_Total_Energy_ev	-2280.27036
PM7_Electronic_Energy_ev	-10162.39374
PM7_Dipole_Debye	9.58752
PM7_Point_Group	C2v
PM7_HOMO_Energy_ev	-5.514
PM7_LUMO_Energy_ev	1.64
PM7_COSMO_Area_square_ang	178.01
PM7_COSMO_Volue_cubic_ang	175.19
PM7_Electron_Affinity_ev	-1.64
PM7_Ionization_Energy_ev	5.514
PM7_Energy_Gap_ev	7.154
PM7_Global_Hardness_ev	3.577
PM7_Global_Softness_ev	0.2795638803466592
PM7_Chemical_Potential_ev	-1.937
PM7_Electronigativity_ev	1.937
PM7_Back_Donation_Energy_ev	-0.89425
PM7_Electrophilicity_ev	0.5244575062901873
OPENEYE_Name	4-nitrobenzoate
SMILES	c1cc(ccc1C(=O)[O-])N(=O)=O
Canonical_SMILES	OC(=O)c1ccc(cc1)N(=O)=O
InChI	1/C7H5NO4/c9-7(10)5-1-3-6(4-2-5)8(11)12/h1-4H,(H,9,10)/p-1/fC7H4NO4/q-1
InChI_3D	1S/C7H5NO4/c9-7(10)5-1-3-6(4-2-5)8(11)12/h1-4H,(H,9,10)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,10,12,9,11/E:(1,2)(3,4)(9,10)(11,12)/F:m/E:m/CRV:8.5/rA:16nCCCCCCCNOOOO-HHHH/rB:;d1;s2;s1d2;s3d4;s5;s6;d8;d7;d8;s7;s1;s2;s3;s4;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-1,0;0,3.0104,0;-.866,3.5104,0;-.866,-1.5,0;.866,3.5104,0;.866,-1.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;
Duplicates	CHEMBL101263_t1;CHEMBL1762655_m2_t0;CHEMBL1762655_m2_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101263_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101263_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101263_t1.sdf