CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI195060 (108255)

Formula C₁₂H₉NO₂

MW 199.21

InChIKey IYGIZNZSONLPSI-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 -30.58775

PM7_Total_Energy_ev -2371.92809

PM7_Electronic_Energy_ev -13149.67563

PM7_Dipole_Debye 3.56013

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.053

PM7_LUMO_Energy_ev -1.007

PM7_COSMO_Area_square_ang 226.11

PM7_COSMO_Volue_cubic_ang 234.44

PM7_Electron_Affinity_ev 1.007

PM7_Ionization_Energy_ev 10.053

PM7_Energy_Gap_ev 9.046

PM7_Global_Hardness_ev 4.523

PM7_Global_Softness_ev 0.22109219544550077

PM7_Chemical_Potential_ev -5.53

PM7_Electronigativity_ev 5.53

PM7_Back_Donation_Energy_ev -1.13075

PM7_Electrophilicity_ev 3.380599159849657

OPENEYE_Name 3-(4-pyridyl)benzoic acid

SMILES c1cc(cc(c1)C(=O)O)c2ccncc2

Canonical_SMILES OC(=O)c1cccc(c1)c1ccncc1

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

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

AuxInfo 1/1/N:1,2,3,4,5,7,8,6,10,9,11,12,13,14,15/E:(4,5)(6,7)(14,15)/F:1,2,3,4,5,7,8,6,10,9,11,12,13,15,14/E:(4,5)(6,7)/rA:24nCCCCCCCCCCCCNOOHHHHHHHHH/rB:d1;s1;;;;d4;s5;s2d6;s4d5s9;d3s6;s11;s7d8;d12;s12;s1;s2;s3;s4;s5;s6;s7;s8;s15;/rC:.8697,-2.5013,0;.8653,-1.5013,0;-.0001,-3.0052,0;-.8675,.4975,0;.8675,.4975,0;-.8698,-1.5039,0;-.8675,1.5027,0;.8675,1.5027,0;0,-1,0;;-.8743,-2.509,0;-1.7396,-3.0103,0;0,2.0104,0;-2.6063,-2.5115,0;-1.7381,-4.0103,0;1.3034,-2.75,0;1.298,-1.2506,0;.0021,-3.5052,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3024,-1.2532,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.1708,-4.2609,0;

Duplicates ChEBI195060

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195060.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195060.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195060.sdf

Formula	C₁₂H₉NO₂
MW	199.21
InChIKey	IYGIZNZSONLPSI-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	-30.58775
PM7_Total_Energy_ev	-2371.92809
PM7_Electronic_Energy_ev	-13149.67563
PM7_Dipole_Debye	3.56013
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.053
PM7_LUMO_Energy_ev	-1.007
PM7_COSMO_Area_square_ang	226.11
PM7_COSMO_Volue_cubic_ang	234.44
PM7_Electron_Affinity_ev	1.007
PM7_Ionization_Energy_ev	10.053
PM7_Energy_Gap_ev	9.046
PM7_Global_Hardness_ev	4.523
PM7_Global_Softness_ev	0.22109219544550077
PM7_Chemical_Potential_ev	-5.53
PM7_Electronigativity_ev	5.53
PM7_Back_Donation_Energy_ev	-1.13075
PM7_Electrophilicity_ev	3.380599159849657
OPENEYE_Name	3-(4-pyridyl)benzoic acid
SMILES	c1cc(cc(c1)C(=O)O)c2ccncc2
Canonical_SMILES	OC(=O)c1cccc(c1)c1ccncc1
InChI	1/C12H9NO2/c14-12(15)11-3-1-2-10(8-11)9-4-6-13-7-5-9/h1-8H,(H,14,15)/f/h14H
InChI_3D	1S/C12H9NO2/c14-12(15)11-3-1-2-10(8-11)9-4-6-13-7-5-9/h1-8H,(H,14,15)
AuxInfo	1/1/N:1,2,3,4,5,7,8,6,10,9,11,12,13,14,15/E:(4,5)(6,7)(14,15)/F:1,2,3,4,5,7,8,6,10,9,11,12,13,15,14/E:(4,5)(6,7)/rA:24nCCCCCCCCCCCCNOOHHHHHHHHH/rB:d1;s1;;;;d4;s5;s2d6;s4d5s9;d3s6;s11;s7d8;d12;s12;s1;s2;s3;s4;s5;s6;s7;s8;s15;/rC:.8697,-2.5013,0;.8653,-1.5013,0;-.0001,-3.0052,0;-.8675,.4975,0;.8675,.4975,0;-.8698,-1.5039,0;-.8675,1.5027,0;.8675,1.5027,0;0,-1,0;;-.8743,-2.509,0;-1.7396,-3.0103,0;0,2.0104,0;-2.6063,-2.5115,0;-1.7381,-4.0103,0;1.3034,-2.75,0;1.298,-1.2506,0;.0021,-3.5052,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3024,-1.2532,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.1708,-4.2609,0;
Duplicates	ChEBI195060
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195060.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195060.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195060.sdf