CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101772 (1906)

Formula C₈H₅NO₂

MW 147.13

InChIKey ADCUEPOHPCPMCE-KZFATGLANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 16

Number_Heavy_Atoms 11

Number_Rings 1

Number_Bonds 16

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.73

logP 1.25648

PSA 61.09

MR 38.1163

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -31.34152

PM7_Total_Energy_ev -1826.33473

PM7_Electronic_Energy_ev -8159.00475

PM7_Dipole_Debye 2.57961

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.785

PM7_LUMO_Energy_ev -1.586

PM7_COSMO_Area_square_ang 175.99

PM7_COSMO_Volue_cubic_ang 172.13

PM7_Electron_Affinity_ev 1.586

PM7_Ionization_Energy_ev 10.785

PM7_Energy_Gap_ev 9.199

PM7_Global_Hardness_ev 4.5995

PM7_Global_Softness_ev 0.2174149364061311

PM7_Chemical_Potential_ev -6.1855

PM7_Electronigativity_ev 6.1855

PM7_Back_Donation_Energy_ev -1.149875

PM7_Electrophilicity_ev 4.159192330688119

OPENEYE_Name 4-cyanobenzoic acid

SMILES C(#N)c1ccc(cc1)C(=O)O

Canonical_SMILES N#Cc1ccc(cc1)C(=O)O

InChI 1/C8H5NO2/c9-5-6-1-3-7(4-2-6)8(10)11/h1-4H,(H,10,11)/f/h10H

InChI_3D 1S/C8H5NO2/c9-5-6-1-3-7(4-2-6)8(10)11/h1-4H,(H,10,11)

AuxInfo 1/1/N:2,3,4,5,1,6,7,8,9,10,11/E:(1,2)(3,4)(10,11)/F:2,3,4,5,1,6,7,8,9,11,10/E:(1,2)(3,4)/rA:16nCCCCCCCCNOOHHHHH/rB:;;d2;s3;s1s2d3;s4d5;s7;t1;d8;s8;s2;s3;s4;s5;s11;/rC:0,-1,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,3.0104,0;0,-2,0;.866,3.5104,0;-.866,3.5104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.866,4.0104,0;

Duplicates CHEMBL101772

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101772.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101772.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101772.sdf

Formula	C₈H₅NO₂
MW	147.13
InChIKey	ADCUEPOHPCPMCE-KZFATGLANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	16
Number_Heavy_Atoms	11
Number_Rings	1
Number_Bonds	16
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.73
logP	1.25648
PSA	61.09
MR	38.1163
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-31.34152
PM7_Total_Energy_ev	-1826.33473
PM7_Electronic_Energy_ev	-8159.00475
PM7_Dipole_Debye	2.57961
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.785
PM7_LUMO_Energy_ev	-1.586
PM7_COSMO_Area_square_ang	175.99
PM7_COSMO_Volue_cubic_ang	172.13
PM7_Electron_Affinity_ev	1.586
PM7_Ionization_Energy_ev	10.785
PM7_Energy_Gap_ev	9.199
PM7_Global_Hardness_ev	4.5995
PM7_Global_Softness_ev	0.2174149364061311
PM7_Chemical_Potential_ev	-6.1855
PM7_Electronigativity_ev	6.1855
PM7_Back_Donation_Energy_ev	-1.149875
PM7_Electrophilicity_ev	4.159192330688119
OPENEYE_Name	4-cyanobenzoic acid
SMILES	C(#N)c1ccc(cc1)C(=O)O
Canonical_SMILES	N#Cc1ccc(cc1)C(=O)O
InChI	1/C8H5NO2/c9-5-6-1-3-7(4-2-6)8(10)11/h1-4H,(H,10,11)/f/h10H
InChI_3D	1S/C8H5NO2/c9-5-6-1-3-7(4-2-6)8(10)11/h1-4H,(H,10,11)
AuxInfo	1/1/N:2,3,4,5,1,6,7,8,9,10,11/E:(1,2)(3,4)(10,11)/F:2,3,4,5,1,6,7,8,9,11,10/E:(1,2)(3,4)/rA:16nCCCCCCCCNOOHHHHH/rB:;;d2;s3;s1s2d3;s4d5;s7;t1;d8;s8;s2;s3;s4;s5;s11;/rC:0,-1,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,3.0104,0;0,-2,0;.866,3.5104,0;-.866,3.5104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.866,4.0104,0;
Duplicates	CHEMBL101772
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101772.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101772.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101772.sdf