CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109066_t1 (9720)

Formula C₁₃H₈NO₄

MW 242.21

InChIKey LYINHPAEAYJDIR-VVDKZNBWNA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 27

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 28

Rotat_Bonds 3

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 3.45

logP 3.4832

PSA 83.12

MR 67.6593

ABS 0.56

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -81.96303

PM7_Total_Energy_ev -3070.92252

PM7_Electronic_Energy_ev -17168.03998

PM7_Dipole_Debye 18.29498

PM7_Point_Group C2

PM7_HOMO_Energy_ev -5.31

PM7_LUMO_Energy_ev 0.63

PM7_COSMO_Area_square_ang 257.12

PM7_COSMO_Volue_cubic_ang 268.77

PM7_Electron_Affinity_ev -0.63

PM7_Ionization_Energy_ev 5.31

PM7_Energy_Gap_ev 5.94

PM7_Global_Hardness_ev 2.97

PM7_Global_Softness_ev 0.3367003367003367

PM7_Chemical_Potential_ev -2.34

PM7_Electronigativity_ev 2.34

PM7_Back_Donation_Energy_ev -0.7425

PM7_Electrophilicity_ev 0.9218181818181819

OPENEYE_Name 4-(4-nitrophenyl)benzoate

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)/p-1/fC13H8NO4/q-1

InChI_3D 1S/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)

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:m/E:m/CRV:14.5/rA:26nCCCCCCCCCCCCCNOOOO-HHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4s9;s5d6;s7d8;s11;s12;d14;d13;d14;s13;s1;s2;s3;s4;s5;s6;s7;s8;/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;

Duplicates CHEMBL109066_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109066_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109066_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109066_t1.sdf

Formula	C₁₃H₈NO₄
MW	242.21
InChIKey	LYINHPAEAYJDIR-VVDKZNBWNA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	27
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	28
Rotat_Bonds	3
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	3.45
logP	3.4832
PSA	83.12
MR	67.6593
ABS	0.56
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-81.96303
PM7_Total_Energy_ev	-3070.92252
PM7_Electronic_Energy_ev	-17168.03998
PM7_Dipole_Debye	18.29498
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-5.31
PM7_LUMO_Energy_ev	0.63
PM7_COSMO_Area_square_ang	257.12
PM7_COSMO_Volue_cubic_ang	268.77
PM7_Electron_Affinity_ev	-0.63
PM7_Ionization_Energy_ev	5.31
PM7_Energy_Gap_ev	5.94
PM7_Global_Hardness_ev	2.97
PM7_Global_Softness_ev	0.3367003367003367
PM7_Chemical_Potential_ev	-2.34
PM7_Electronigativity_ev	2.34
PM7_Back_Donation_Energy_ev	-0.7425
PM7_Electrophilicity_ev	0.9218181818181819
OPENEYE_Name	4-(4-nitrophenyl)benzoate
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)/p-1/fC13H8NO4/q-1
InChI_3D	1S/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)
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:m/E:m/CRV:14.5/rA:26nCCCCCCCCCCCCCNOOOO-HHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4s9;s5d6;s7d8;s11;s12;d14;d13;d14;s13;s1;s2;s3;s4;s5;s6;s7;s8;/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;
Duplicates	CHEMBL109066_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109066_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109066_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109066_t1.sdf