CompChem-Database: compound details

CompChem-Database: details for selected entry

DB15764 (12602)

Formula C₁₃H₁₁NO₂

MW 213.24

InChIKey KVYGGMBOZFWZBQ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 16

Number_Rings 2

Number_Bonds 28

Rotat_Bonds 4

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 2.21

logP 2.4386

PSA 39.19

MR 60.0035

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -22.66714

PM7_Total_Energy_ev -2521.34172

PM7_Electronic_Energy_ev -14685.53132

PM7_Dipole_Debye 0.24839

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.921

PM7_LUMO_Energy_ev -0.93

PM7_COSMO_Area_square_ang 249.54

PM7_COSMO_Volue_cubic_ang 257.58

PM7_Electron_Affinity_ev 0.93

PM7_Ionization_Energy_ev 9.921

PM7_Energy_Gap_ev 8.991

PM7_Global_Hardness_ev 4.4955

PM7_Global_Softness_ev 0.22244466688911133

PM7_Chemical_Potential_ev -5.4255

PM7_Electronigativity_ev 5.4255

PM7_Back_Donation_Energy_ev -1.123875

PM7_Electrophilicity_ev 3.273946196196196

OPENEYE_Name benzyl pyridine-3-carboxylate

SMILES c1ccc(cc1)COC(=O)c2cccnc2

Canonical_SMILES O=C(c1cccnc1)OCc1ccccc1

InChI 1/C13H11NO2/c15-13(12-7-4-8-14-9-12)16-10-11-5-2-1-3-6-11/h1-9H,10H2

InChI_3D 1S/C13H11NO2/c15-13(12-7-4-8-14-9-12)16-10-11-5-2-1-3-6-11/h1-9H,10H2

AuxInfo 1/0/N:1,2,3,4,6,7,5,8,9,13,11,10,12,14,15,16/E:(2,3)(5,6)/rA:27nCCCCCCCCCCCCCNOOHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;;s5d9;d6s7;s10;s11;d8s9;d12;s12s13;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s13;/rC:6.0697,-1.5152,0;5.2044,-2.0165,0;6.0741,-.5152,0;-.8675,.4975,0;;4.3346,-1.5127,0;5.2043,-.0114,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;4.3301,-.5075,0;1.7328,-.0038,0;3.4648,-.0063,0;0,2.0104,0;1.7313,-1.0038,0;2.5995,.495,0;6.5024,-1.7659,0;5.2044,-2.5165,0;6.5078,-.2665,0;-1.3001,.2469,0;0,-.5,0;3.902,-1.7633,0;5.2065,.4886,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.2142,-.4389,0;3.7155,.4264,0;

Duplicates DB15764

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15764.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15764.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15764.sdf

Formula	C₁₃H₁₁NO₂
MW	213.24
InChIKey	KVYGGMBOZFWZBQ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	16
Number_Rings	2
Number_Bonds	28
Rotat_Bonds	4
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	2.21
logP	2.4386
PSA	39.19
MR	60.0035
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-22.66714
PM7_Total_Energy_ev	-2521.34172
PM7_Electronic_Energy_ev	-14685.53132
PM7_Dipole_Debye	0.24839
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.921
PM7_LUMO_Energy_ev	-0.93
PM7_COSMO_Area_square_ang	249.54
PM7_COSMO_Volue_cubic_ang	257.58
PM7_Electron_Affinity_ev	0.93
PM7_Ionization_Energy_ev	9.921
PM7_Energy_Gap_ev	8.991
PM7_Global_Hardness_ev	4.4955
PM7_Global_Softness_ev	0.22244466688911133
PM7_Chemical_Potential_ev	-5.4255
PM7_Electronigativity_ev	5.4255
PM7_Back_Donation_Energy_ev	-1.123875
PM7_Electrophilicity_ev	3.273946196196196
OPENEYE_Name	benzyl pyridine-3-carboxylate
SMILES	c1ccc(cc1)COC(=O)c2cccnc2
Canonical_SMILES	O=C(c1cccnc1)OCc1ccccc1
InChI	1/C13H11NO2/c15-13(12-7-4-8-14-9-12)16-10-11-5-2-1-3-6-11/h1-9H,10H2
InChI_3D	1S/C13H11NO2/c15-13(12-7-4-8-14-9-12)16-10-11-5-2-1-3-6-11/h1-9H,10H2
AuxInfo	1/0/N:1,2,3,4,6,7,5,8,9,13,11,10,12,14,15,16/E:(2,3)(5,6)/rA:27nCCCCCCCCCCCCCNOOHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;;s5d9;d6s7;s10;s11;d8s9;d12;s12s13;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s13;/rC:6.0697,-1.5152,0;5.2044,-2.0165,0;6.0741,-.5152,0;-.8675,.4975,0;;4.3346,-1.5127,0;5.2043,-.0114,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;4.3301,-.5075,0;1.7328,-.0038,0;3.4648,-.0063,0;0,2.0104,0;1.7313,-1.0038,0;2.5995,.495,0;6.5024,-1.7659,0;5.2044,-2.5165,0;6.5078,-.2665,0;-1.3001,.2469,0;0,-.5,0;3.902,-1.7633,0;5.2065,.4886,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.2142,-.4389,0;3.7155,.4264,0;
Duplicates	DB15764
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15764.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15764.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/DB15764.sdf