CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107525 (8040)

Formula C₁₄H₁₁NO₃

MW 241.25

InChIKey QHLNIHHGHTXGDF-PDWSVUOVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 30

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.58

logP 2.851

PSA 80.39

MR 66.9322

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -82.55276

PM7_Total_Energy_ev -2940.50447

PM7_Electronic_Energy_ev -17252.91693

PM7_Dipole_Debye 4.55387

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.881

PM7_LUMO_Energy_ev -1.193

PM7_COSMO_Area_square_ang 265.05

PM7_COSMO_Volue_cubic_ang 280.22

PM7_Electron_Affinity_ev 1.193

PM7_Ionization_Energy_ev 9.881

PM7_Energy_Gap_ev 8.688

PM7_Global_Hardness_ev 4.344

PM7_Global_Softness_ev 0.2302025782688766

PM7_Chemical_Potential_ev -5.537

PM7_Electronigativity_ev 5.537

PM7_Back_Donation_Energy_ev -1.086

PM7_Electrophilicity_ev 3.5288177946593002

OPENEYE_Name 4-(4-carbamoylphenyl)benzoic acid

SMILES c1cc(ccc1c2ccc(cc2)C(=O)O)C(=O)N

Canonical_SMILES NC(=O)c1ccc(cc1)c1ccc(cc1)C(=O)O

InChI 1/C14H11NO3/c15-13(16)11-5-1-9(2-6-11)10-3-7-12(8-4-10)14(17)18/h1-8H,(H2,15,16)(H,17,18)/f/h17H,15H2

InChI_3D 1S/C14H11NO3/c15-13(16)11-5-1-9(2-6-11)10-3-7-12(8-4-10)14(17)18/h1-8H,(H2,15,16)(H,17,18)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18/E:(1,2)(3,4)(5,6)(7,8)(17,18)/F:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,18,17/E:(1,2)(3,4)(5,6)(7,8)/rA:29nCCCCCCCCCCCCCCNOOOHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4s9;s5d6;s7d8;s11;s12;s13;d13;d14;s14;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;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;.866,3.5104,0;-.866,3.5104,0;-.866,-4.5104,0;.866,-4.5104,0;-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;1.299,3.2604,0;.866,4.0104,0;.866,-5.0104,0;

Duplicates CHEMBL107525

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107525.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107525.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107525.sdf

Formula	C₁₄H₁₁NO₃
MW	241.25
InChIKey	QHLNIHHGHTXGDF-PDWSVUOVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	30
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.58
logP	2.851
PSA	80.39
MR	66.9322
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-82.55276
PM7_Total_Energy_ev	-2940.50447
PM7_Electronic_Energy_ev	-17252.91693
PM7_Dipole_Debye	4.55387
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.881
PM7_LUMO_Energy_ev	-1.193
PM7_COSMO_Area_square_ang	265.05
PM7_COSMO_Volue_cubic_ang	280.22
PM7_Electron_Affinity_ev	1.193
PM7_Ionization_Energy_ev	9.881
PM7_Energy_Gap_ev	8.688
PM7_Global_Hardness_ev	4.344
PM7_Global_Softness_ev	0.2302025782688766
PM7_Chemical_Potential_ev	-5.537
PM7_Electronigativity_ev	5.537
PM7_Back_Donation_Energy_ev	-1.086
PM7_Electrophilicity_ev	3.5288177946593002
OPENEYE_Name	4-(4-carbamoylphenyl)benzoic acid
SMILES	c1cc(ccc1c2ccc(cc2)C(=O)O)C(=O)N
Canonical_SMILES	NC(=O)c1ccc(cc1)c1ccc(cc1)C(=O)O
InChI	1/C14H11NO3/c15-13(16)11-5-1-9(2-6-11)10-3-7-12(8-4-10)14(17)18/h1-8H,(H2,15,16)(H,17,18)/f/h17H,15H2
InChI_3D	1S/C14H11NO3/c15-13(16)11-5-1-9(2-6-11)10-3-7-12(8-4-10)14(17)18/h1-8H,(H2,15,16)(H,17,18)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18/E:(1,2)(3,4)(5,6)(7,8)(17,18)/F:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,18,17/E:(1,2)(3,4)(5,6)(7,8)/rA:29nCCCCCCCCCCCCCCNOOOHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4s9;s5d6;s7d8;s11;s12;s13;d13;d14;s14;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;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;.866,3.5104,0;-.866,3.5104,0;-.866,-4.5104,0;.866,-4.5104,0;-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;1.299,3.2604,0;.866,4.0104,0;.866,-5.0104,0;
Duplicates	CHEMBL107525
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107525.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107525.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107525.sdf