CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13882 (11685)

Formula C₇H₇NO₂

MW 137.14

InChIKey YNBADRVTZLEFNH-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 17

Number_Heavy_Atoms 10

Number_Rings 1

Number_Bonds 17

Rotat_Bonds 2

Unbranched_Chain 2

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 0.52

logP 0.8682

PSA 39.19

MR 35.5165

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -49.19243

PM7_Total_Energy_ev -1730.67312

PM7_Electronic_Energy_ev -7898.5754

PM7_Dipole_Debye 0.45391

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.678

PM7_LUMO_Energy_ev -0.969

PM7_COSMO_Area_square_ang 167.91

PM7_COSMO_Volue_cubic_ang 161.37

PM7_Electron_Affinity_ev 0.969

PM7_Ionization_Energy_ev 10.678

PM7_Energy_Gap_ev 9.709

PM7_Global_Hardness_ev 4.8545

PM7_Global_Softness_ev 0.20599443815016993

PM7_Chemical_Potential_ev -5.8235

PM7_Electronigativity_ev 5.8235

PM7_Back_Donation_Energy_ev -1.213625

PM7_Electrophilicity_ev 3.4929603718199607

OPENEYE_Name methyl pyridine-3-carboxylate

SMILES c1cc(cnc1)C(=O)OC

Canonical_SMILES COC(=O)c1cccnc1

InChI 1/C7H7NO2/c1-10-7(9)6-3-2-4-8-5-6/h2-5H,1H3

InChI_3D 1S/C7H7NO2/c1-10-7(9)6-3-2-4-8-5-6/h2-5H,1H3

AuxInfo 1/0/N:7,1,2,3,4,5,6,8,9,10/rA:17nCCCCCCCNOOHHHHHHH/rB:d1;s1;;s2d4;s5;;d3s4;d6;s6s7;s1;s2;s3;s4;s7;s7;s7;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;1.7328,-.0038,0;.8646,-1.5025,0;0,2.0104,0;2.5995,.495,0;1.7313,-1.0038,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.114,-1.9359,0;.6152,-1.0691,0;.4312,-1.7519,0;

Duplicates DB13882

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13882.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13882.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13882.sdf

Formula	C₇H₇NO₂
MW	137.14
InChIKey	YNBADRVTZLEFNH-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	17
Number_Heavy_Atoms	10
Number_Rings	1
Number_Bonds	17
Rotat_Bonds	2
Unbranched_Chain	2
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	0.52
logP	0.8682
PSA	39.19
MR	35.5165
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-49.19243
PM7_Total_Energy_ev	-1730.67312
PM7_Electronic_Energy_ev	-7898.5754
PM7_Dipole_Debye	0.45391
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.678
PM7_LUMO_Energy_ev	-0.969
PM7_COSMO_Area_square_ang	167.91
PM7_COSMO_Volue_cubic_ang	161.37
PM7_Electron_Affinity_ev	0.969
PM7_Ionization_Energy_ev	10.678
PM7_Energy_Gap_ev	9.709
PM7_Global_Hardness_ev	4.8545
PM7_Global_Softness_ev	0.20599443815016993
PM7_Chemical_Potential_ev	-5.8235
PM7_Electronigativity_ev	5.8235
PM7_Back_Donation_Energy_ev	-1.213625
PM7_Electrophilicity_ev	3.4929603718199607
OPENEYE_Name	methyl pyridine-3-carboxylate
SMILES	c1cc(cnc1)C(=O)OC
Canonical_SMILES	COC(=O)c1cccnc1
InChI	1/C7H7NO2/c1-10-7(9)6-3-2-4-8-5-6/h2-5H,1H3
InChI_3D	1S/C7H7NO2/c1-10-7(9)6-3-2-4-8-5-6/h2-5H,1H3
AuxInfo	1/0/N:7,1,2,3,4,5,6,8,9,10/rA:17nCCCCCCCNOOHHHHHHH/rB:d1;s1;;s2d4;s5;;d3s4;d6;s6s7;s1;s2;s3;s4;s7;s7;s7;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;1.7328,-.0038,0;.8646,-1.5025,0;0,2.0104,0;2.5995,.495,0;1.7313,-1.0038,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.114,-1.9359,0;.6152,-1.0691,0;.4312,-1.7519,0;
Duplicates	DB13882
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13882.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13882.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/DB13882.sdf