CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109066_t0 (9719)

Formula C₁₃H₉NO₄

MW 243.22

InChIKey LYINHPAEAYJDIR-YAQRNVERNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 29

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 1.13

logP 3.3746

PSA 86.96

MR 66.0788

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -43.62436

PM7_Total_Energy_ev -3082.58358

PM7_Electronic_Energy_ev -17479.06473

PM7_Dipole_Debye 3.67238

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.28

PM7_LUMO_Energy_ev -1.722

PM7_COSMO_Area_square_ang 258.72

PM7_COSMO_Volue_cubic_ang 270.75

PM7_Electron_Affinity_ev 1.722

PM7_Ionization_Energy_ev 10.28

PM7_Energy_Gap_ev 8.558

PM7_Global_Hardness_ev 4.279

PM7_Global_Softness_ev 0.23369946249123627

PM7_Chemical_Potential_ev -6.001

PM7_Electronigativity_ev 6.001

PM7_Back_Donation_Energy_ev -1.06975

PM7_Electrophilicity_ev 4.207992638466932

OPENEYE_Name 4-(4-nitrophenyl)benzoic acid

SMILES c1cc(ccc1c2ccc(cc2)[N+](=O)[O-])C(=O)O

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

InChI 1/C13H9NO4/c15-13(16)11-3-1-9(2-4-11)10-5-7-12(8-6-10)14(17)18/h1-8H,(H,15,16)/f/h15H

InChI_3D 1S/C13H10NO4/c15-13(16)11-3-1-9(2-4-11)10-5-7-12(8-6-10)14(17)18/h1-8H,(H,15,16)(H,17,18)

AuxInfo 1/1/N:1,2,5,6,3,4,7,8,9,10,11,12,13,14,16,18,15,17/E:(1,2)(3,4)(5,6)(7,8)(15,16)(17,18)/F:1,2,5,6,3,4,7,8,9,10,11,12,13,14,18,16,15,17/E:(1,2)(3,4)(5,6)(7,8)(17,18)/CRV:14.5/rA:27nCCCCCCCCCCCCCN+O-OOOHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4s9;s5d6;s7d8;s11;s12;s14;d13;d14;s13;s1;s2;s3;s4;s5;s6;s7;s8;s18;/rC:-.8675,.4975,0;.8675,.4975,0;.8675,-1.4975,0;-.8675,-1.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,-2.5027,0;-.8675,-2.5027,0;;0,-1,0;0,2.0104,0;0,-3.0104,0;0,3.0104,0;0,-4.0104,0;.866,-4.5104,0;.866,3.5104,0;-.866,-4.5104,0;-.866,3.5104,0;-1.3001,.2469,0;1.3001,.2469,0;1.3001,-1.2469,0;-1.3001,-1.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.3012,-2.7514,0;-1.3012,-2.7514,0;-.866,4.0104,0;

Duplicates CHEMBL109066_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109066_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109066_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109066_t0.sdf

Formula	C₁₃H₉NO₄
MW	243.22
InChIKey	LYINHPAEAYJDIR-YAQRNVERNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	29
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	1.13
logP	3.3746
PSA	86.96
MR	66.0788
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-43.62436
PM7_Total_Energy_ev	-3082.58358
PM7_Electronic_Energy_ev	-17479.06473
PM7_Dipole_Debye	3.67238
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.28
PM7_LUMO_Energy_ev	-1.722
PM7_COSMO_Area_square_ang	258.72
PM7_COSMO_Volue_cubic_ang	270.75
PM7_Electron_Affinity_ev	1.722
PM7_Ionization_Energy_ev	10.28
PM7_Energy_Gap_ev	8.558
PM7_Global_Hardness_ev	4.279
PM7_Global_Softness_ev	0.23369946249123627
PM7_Chemical_Potential_ev	-6.001
PM7_Electronigativity_ev	6.001
PM7_Back_Donation_Energy_ev	-1.06975
PM7_Electrophilicity_ev	4.207992638466932
OPENEYE_Name	4-(4-nitrophenyl)benzoic acid
SMILES	c1cc(ccc1c2ccc(cc2)[N+](=O)[O-])C(=O)O
Canonical_SMILES	OC(=O)c1ccc(cc1)c1ccc(cc1)[N](=O)O
InChI	1/C13H9NO4/c15-13(16)11-3-1-9(2-4-11)10-5-7-12(8-6-10)14(17)18/h1-8H,(H,15,16)/f/h15H
InChI_3D	1S/C13H10NO4/c15-13(16)11-3-1-9(2-4-11)10-5-7-12(8-6-10)14(17)18/h1-8H,(H,15,16)(H,17,18)
AuxInfo	1/1/N:1,2,5,6,3,4,7,8,9,10,11,12,13,14,16,18,15,17/E:(1,2)(3,4)(5,6)(7,8)(15,16)(17,18)/F:1,2,5,6,3,4,7,8,9,10,11,12,13,14,18,16,15,17/E:(1,2)(3,4)(5,6)(7,8)(17,18)/CRV:14.5/rA:27nCCCCCCCCCCCCCN+O-OOOHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4s9;s5d6;s7d8;s11;s12;s14;d13;d14;s13;s1;s2;s3;s4;s5;s6;s7;s8;s18;/rC:-.8675,.4975,0;.8675,.4975,0;.8675,-1.4975,0;-.8675,-1.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,-2.5027,0;-.8675,-2.5027,0;;0,-1,0;0,2.0104,0;0,-3.0104,0;0,3.0104,0;0,-4.0104,0;.866,-4.5104,0;.866,3.5104,0;-.866,-4.5104,0;-.866,3.5104,0;-1.3001,.2469,0;1.3001,.2469,0;1.3001,-1.2469,0;-1.3001,-1.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.3012,-2.7514,0;-1.3012,-2.7514,0;-.866,4.0104,0;
Duplicates	CHEMBL109066_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109066_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109066_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109066_t0.sdf