CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI195080 (108275)

Formula C₁₂H₉NO₂

MW 199.21

InChIKey GYUKEVKPDRXPAB-YHMJCDSINA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 24

Number_Heavy_Atoms 15

Number_Rings 2

Number_Bonds 25

Rotat_Bonds 3

Unbranched_Chain 1

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 1.64

logP 2.4468

PSA 50.19

MR 56.6323

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -30.46205

PM7_Total_Energy_ev -2371.92819

PM7_Electronic_Energy_ev -13024.52295

PM7_Dipole_Debye 1.88227

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.925

PM7_LUMO_Energy_ev -1.124

PM7_COSMO_Area_square_ang 226.02

PM7_COSMO_Volue_cubic_ang 234.28

PM7_Electron_Affinity_ev 1.124

PM7_Ionization_Energy_ev 9.925

PM7_Energy_Gap_ev 8.801

PM7_Global_Hardness_ev 4.4005

PM7_Global_Softness_ev 0.22724690376093626

PM7_Chemical_Potential_ev -5.5245

PM7_Electronigativity_ev 5.5245

PM7_Back_Donation_Energy_ev -1.100125

PM7_Electrophilicity_ev 3.467799142142938

OPENEYE_Name 4-(3-pyridyl)benzoic acid

SMILES c1cc(cnc1)c2ccc(cc2)C(=O)O

Canonical_SMILES OC(=O)c1ccc(cc1)c1cccnc1

InChI 1/C12H9NO2/c14-12(15)10-5-3-9(4-6-10)11-2-1-7-13-8-11/h1-8H,(H,14,15)/f/h14H

InChI_3D 1S/C12H9NO2/c14-12(15)10-5-3-9(4-6-10)11-2-1-7-13-8-11/h1-8H,(H,14,15)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,11,10,12,13,14,15/E:(3,4)(5,6)(14,15)/F:1,2,3,4,5,6,7,8,9,11,10,12,13,15,14/E:(3,4)(5,6)/rA:24nCCCCCCCCCCCCNOOHHHHHHHHH/rB:d1;;;d3;s4;s1;;s3d4;s2d8s9;s5d6;s11;d7s8;d12;s12;s1;s2;s3;s4;s5;s6;s7;s8;s15;/rC:-.8675,.4975,0;;2.5981,.4975,0;1.7284,-1.0038,0;3.4679,-.0063,0;2.5982,-1.5076,0;-.8675,1.5027,0;.8675,1.5027,0;1.7328,-.0038,0;.8675,.4975,0;3.4724,-1.0115,0;4.3377,-1.5127,0;0,2.0104,0;4.3362,-2.5127,0;5.2044,-1.014,0;-1.3001,.2469,0;0,-.5,0;2.5981,.9975,0;1.2947,-1.2525,0;3.9006,.2443,0;2.596,-2.0076,0;-1.3012,1.7514,0;1.3012,1.7514,0;5.6371,-1.2646,0;

Duplicates ChEBI195080

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195080.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195080.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195080.sdf

Formula	C₁₂H₉NO₂
MW	199.21
InChIKey	GYUKEVKPDRXPAB-YHMJCDSINA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	24
Number_Heavy_Atoms	15
Number_Rings	2
Number_Bonds	25
Rotat_Bonds	3
Unbranched_Chain	1
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	1.64
logP	2.4468
PSA	50.19
MR	56.6323
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-30.46205
PM7_Total_Energy_ev	-2371.92819
PM7_Electronic_Energy_ev	-13024.52295
PM7_Dipole_Debye	1.88227
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.925
PM7_LUMO_Energy_ev	-1.124
PM7_COSMO_Area_square_ang	226.02
PM7_COSMO_Volue_cubic_ang	234.28
PM7_Electron_Affinity_ev	1.124
PM7_Ionization_Energy_ev	9.925
PM7_Energy_Gap_ev	8.801
PM7_Global_Hardness_ev	4.4005
PM7_Global_Softness_ev	0.22724690376093626
PM7_Chemical_Potential_ev	-5.5245
PM7_Electronigativity_ev	5.5245
PM7_Back_Donation_Energy_ev	-1.100125
PM7_Electrophilicity_ev	3.467799142142938
OPENEYE_Name	4-(3-pyridyl)benzoic acid
SMILES	c1cc(cnc1)c2ccc(cc2)C(=O)O
Canonical_SMILES	OC(=O)c1ccc(cc1)c1cccnc1
InChI	1/C12H9NO2/c14-12(15)10-5-3-9(4-6-10)11-2-1-7-13-8-11/h1-8H,(H,14,15)/f/h14H
InChI_3D	1S/C12H9NO2/c14-12(15)10-5-3-9(4-6-10)11-2-1-7-13-8-11/h1-8H,(H,14,15)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,11,10,12,13,14,15/E:(3,4)(5,6)(14,15)/F:1,2,3,4,5,6,7,8,9,11,10,12,13,15,14/E:(3,4)(5,6)/rA:24nCCCCCCCCCCCCNOOHHHHHHHHH/rB:d1;;;d3;s4;s1;;s3d4;s2d8s9;s5d6;s11;d7s8;d12;s12;s1;s2;s3;s4;s5;s6;s7;s8;s15;/rC:-.8675,.4975,0;;2.5981,.4975,0;1.7284,-1.0038,0;3.4679,-.0063,0;2.5982,-1.5076,0;-.8675,1.5027,0;.8675,1.5027,0;1.7328,-.0038,0;.8675,.4975,0;3.4724,-1.0115,0;4.3377,-1.5127,0;0,2.0104,0;4.3362,-2.5127,0;5.2044,-1.014,0;-1.3001,.2469,0;0,-.5,0;2.5981,.9975,0;1.2947,-1.2525,0;3.9006,.2443,0;2.596,-2.0076,0;-1.3012,1.7514,0;1.3012,1.7514,0;5.6371,-1.2646,0;
Duplicates	ChEBI195080
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195080.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195080.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195080.sdf