CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192166 (105821)

Formula C₈H₉NO₂

MW 151.16

InChIKey XBLVHTDFJBKJLG-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 20

Number_Heavy_Atoms 11

Number_Rings 1

Number_Bonds 20

Rotat_Bonds 3

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.92

logP 1.2583

PSA 39.19

MR 40.3235

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -56.73767

PM7_Total_Energy_ev -1880.7382

PM7_Electronic_Energy_ev -9203.7865

PM7_Dipole_Debye 0.3546

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.642

PM7_LUMO_Energy_ev -0.932

PM7_COSMO_Area_square_ang 188.11

PM7_COSMO_Volue_cubic_ang 182.59

PM7_Electron_Affinity_ev 0.932

PM7_Ionization_Energy_ev 10.642

PM7_Energy_Gap_ev 9.71

PM7_Global_Hardness_ev 4.855

PM7_Global_Softness_ev 0.2059732234809475

PM7_Chemical_Potential_ev -5.787

PM7_Electronigativity_ev 5.787

PM7_Back_Donation_Energy_ev -1.21375

PM7_Electrophilicity_ev 3.4489566426364573

OPENEYE_Name ethyl pyridine-3-carboxylate

SMILES c1cc(cnc1)C(=O)OCC

Canonical_SMILES CCOC(=O)c1cccnc1

InChI 1/C8H9NO2/c1-2-11-8(10)7-4-3-5-9-6-7/h3-6H,2H2,1H3

InChI_3D 1S/C8H9NO2/c1-2-11-8(10)7-4-3-5-9-6-7/h3-6H,2H2,1H3

AuxInfo 1/0/N:7,8,1,2,3,4,5,6,9,10,11/rA:20nCCCCCCCCNOOHHHHHHHHH/rB:d1;s1;;s2d4;s5;;s7;d3s4;d6;s6s8;s1;s2;s3;s4;s7;s7;s7;s8;s8;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;2.3818,-.3797,0;3.2514,2.119,0;3.25,1.119,0;0,2.0104,0;2.3803,-1.3797,0;3.2485,.119,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.7514,2.1183,0;2.7514,2.1198,0;3.2521,2.619,0;2.75,1.1198,0;3.75,1.1183,0;

Duplicates ChEBI192166

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192166.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192166.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192166.sdf

Formula	C₈H₉NO₂
MW	151.16
InChIKey	XBLVHTDFJBKJLG-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	20
Number_Heavy_Atoms	11
Number_Rings	1
Number_Bonds	20
Rotat_Bonds	3
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.92
logP	1.2583
PSA	39.19
MR	40.3235
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-56.73767
PM7_Total_Energy_ev	-1880.7382
PM7_Electronic_Energy_ev	-9203.7865
PM7_Dipole_Debye	0.3546
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.642
PM7_LUMO_Energy_ev	-0.932
PM7_COSMO_Area_square_ang	188.11
PM7_COSMO_Volue_cubic_ang	182.59
PM7_Electron_Affinity_ev	0.932
PM7_Ionization_Energy_ev	10.642
PM7_Energy_Gap_ev	9.71
PM7_Global_Hardness_ev	4.855
PM7_Global_Softness_ev	0.2059732234809475
PM7_Chemical_Potential_ev	-5.787
PM7_Electronigativity_ev	5.787
PM7_Back_Donation_Energy_ev	-1.21375
PM7_Electrophilicity_ev	3.4489566426364573
OPENEYE_Name	ethyl pyridine-3-carboxylate
SMILES	c1cc(cnc1)C(=O)OCC
Canonical_SMILES	CCOC(=O)c1cccnc1
InChI	1/C8H9NO2/c1-2-11-8(10)7-4-3-5-9-6-7/h3-6H,2H2,1H3
InChI_3D	1S/C8H9NO2/c1-2-11-8(10)7-4-3-5-9-6-7/h3-6H,2H2,1H3
AuxInfo	1/0/N:7,8,1,2,3,4,5,6,9,10,11/rA:20nCCCCCCCCNOOHHHHHHHHH/rB:d1;s1;;s2d4;s5;;s7;d3s4;d6;s6s8;s1;s2;s3;s4;s7;s7;s7;s8;s8;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;2.3818,-.3797,0;3.2514,2.119,0;3.25,1.119,0;0,2.0104,0;2.3803,-1.3797,0;3.2485,.119,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.7514,2.1183,0;2.7514,2.1198,0;3.2521,2.619,0;2.75,1.1198,0;3.75,1.1183,0;
Duplicates	ChEBI192166
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192166.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192166.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192166.sdf