CompChem-Database: compound details

CompChem-Database: details for selected entry

DB15905 (12649)

Formula C₆H₅NO

MW 107.11

InChIKey QJZUKDFHGGYHMC-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 13

Number_Heavy_Atoms 8

Number_Rings 1

Number_Bonds 13

Rotat_Bonds 1

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 0.44

logP 0.8941

PSA 29.96

MR 29.6245

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 4.23272

PM7_Total_Energy_ev -1285.11659

PM7_Electronic_Energy_ev -5197.14666

PM7_Dipole_Debye 4.34789

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.436

PM7_LUMO_Energy_ev -1.13

PM7_COSMO_Area_square_ang 138.75

PM7_COSMO_Volue_cubic_ang 130.05

PM7_Electron_Affinity_ev 1.13

PM7_Ionization_Energy_ev 10.436

PM7_Energy_Gap_ev 9.306

PM7_Global_Hardness_ev 4.653

PM7_Global_Softness_ev 0.2149151085321298

PM7_Chemical_Potential_ev -5.783

PM7_Electronigativity_ev 5.783

PM7_Back_Donation_Energy_ev -1.16325

PM7_Electrophilicity_ev 3.5937125510423384

OPENEYE_Name pyridine-3-carbaldehyde

SMILES c1cc(cnc1)C=O

Canonical_SMILES O=Cc1cccnc1

InChI 1/C6H5NO/c8-5-6-2-1-3-7-4-6/h1-5H

InChI_3D 1S/C6H5NO/c8-5-6-2-1-3-7-4-6/h1-5H

AuxInfo 1/0/N:1,2,3,4,6,5,7,8/rA:13nCCCCCCNOHHHHH/rB:d1;s1;;s2d4;s5;d3s4;d6;s1;s2;s3;s4;s6;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;1.7328,-.0038,0;0,2.0104,0;1.7313,-1.0038,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.1662,.2456,0;

Duplicates DB15905

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15905.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15905.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15905.sdf

Formula	C₆H₅NO
MW	107.11
InChIKey	QJZUKDFHGGYHMC-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	13
Number_Heavy_Atoms	8
Number_Rings	1
Number_Bonds	13
Rotat_Bonds	1
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	0.44
logP	0.8941
PSA	29.96
MR	29.6245
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	4.23272
PM7_Total_Energy_ev	-1285.11659
PM7_Electronic_Energy_ev	-5197.14666
PM7_Dipole_Debye	4.34789
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.436
PM7_LUMO_Energy_ev	-1.13
PM7_COSMO_Area_square_ang	138.75
PM7_COSMO_Volue_cubic_ang	130.05
PM7_Electron_Affinity_ev	1.13
PM7_Ionization_Energy_ev	10.436
PM7_Energy_Gap_ev	9.306
PM7_Global_Hardness_ev	4.653
PM7_Global_Softness_ev	0.2149151085321298
PM7_Chemical_Potential_ev	-5.783
PM7_Electronigativity_ev	5.783
PM7_Back_Donation_Energy_ev	-1.16325
PM7_Electrophilicity_ev	3.5937125510423384
OPENEYE_Name	pyridine-3-carbaldehyde
SMILES	c1cc(cnc1)C=O
Canonical_SMILES	O=Cc1cccnc1
InChI	1/C6H5NO/c8-5-6-2-1-3-7-4-6/h1-5H
InChI_3D	1S/C6H5NO/c8-5-6-2-1-3-7-4-6/h1-5H
AuxInfo	1/0/N:1,2,3,4,6,5,7,8/rA:13nCCCCCCNOHHHHH/rB:d1;s1;;s2d4;s5;d3s4;d6;s1;s2;s3;s4;s6;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;1.7328,-.0038,0;0,2.0104,0;1.7313,-1.0038,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.1662,.2456,0;
Duplicates	DB15905
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15905.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15905.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15905.sdf