CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193466 (2535962)

Formula C₁₄H₁₃NO₃

MW 243.26

InChIKey KNNUXWVDNRZVHK-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 32

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.41

logP 2.6995

PSA 48.42

MR 66.9365

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -62.22877

PM7_Total_Energy_ev -2966.2938

PM7_Electronic_Energy_ev -17962.60962

PM7_Dipole_Debye 4.96251

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.521

PM7_LUMO_Energy_ev -0.617

PM7_COSMO_Area_square_ang 278.92

PM7_COSMO_Volue_cubic_ang 287.9

PM7_Electron_Affinity_ev 0.617

PM7_Ionization_Energy_ev 9.521

PM7_Energy_Gap_ev 8.904

PM7_Global_Hardness_ev 4.452

PM7_Global_Softness_ev 0.22461814914645103

PM7_Chemical_Potential_ev -5.069

PM7_Electronigativity_ev 5.069

PM7_Back_Donation_Energy_ev -1.113

PM7_Electrophilicity_ev 2.8857548292902067

OPENEYE_Name 3-pyridyl 4-ethoxybenzoate

SMILES c1cc(cnc1)OC(=O)c2ccc(cc2)OCC

Canonical_SMILES CCOc1ccc(cc1)C(=O)Oc1cccnc1

InChI 1/C14H13NO3/c1-2-17-12-7-5-11(6-8-12)14(16)18-13-4-3-9-15-10-13/h3-10H,2H2,1H3

InChI_3D 1S/C14H13NO3/c1-2-17-12-7-5-11(6-8-12)14(16)18-13-4-3-9-15-10-13/h3-10H,2H2,1H3

AuxInfo 1/0/N:13,14,1,4,2,3,5,6,7,8,9,10,11,12,15,16,18,17/E:(5,6)(7,8)/rA:31nCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHH/rB:;;d1;d2;s3;s1;;s2d3;s5d6;s4d8;s9;;s13;d7s8;d12;s11s12;s10s14;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s13;s14;s14;/rC:-.8675,.4975,0;3.4605,-1.0063,0;4.3302,.495,0;;4.3303,-1.5102,0;5.2,-.0089,0;-.8675,1.5027,0;.8675,1.5027,0;3.4648,-.0063,0;5.2044,-1.014,0;.8675,.4975,0;2.5995,.495,0;6.0668,-3.5152,0;6.0683,-2.5152,0;0,2.0104,0;2.601,1.495,0;1.7328,-.0038,0;6.0697,-1.5152,0;-1.3001,.2469,0;3.0268,-1.255,0;4.3302,.995,0;0,-.5,0;4.3281,-2.0101,0;5.6326,.2418,0;-1.3012,1.7514,0;1.3012,1.7514,0;6.5668,-3.516,0;5.5668,-3.5145,0;6.0661,-4.0152,0;6.5683,-2.516,0;5.5683,-2.5145,0;

Duplicates CHEMBL5193466

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193466.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193466.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193466.sdf

Formula	C₁₄H₁₃NO₃
MW	243.26
InChIKey	KNNUXWVDNRZVHK-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	32
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.41
logP	2.6995
PSA	48.42
MR	66.9365
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-62.22877
PM7_Total_Energy_ev	-2966.2938
PM7_Electronic_Energy_ev	-17962.60962
PM7_Dipole_Debye	4.96251
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.521
PM7_LUMO_Energy_ev	-0.617
PM7_COSMO_Area_square_ang	278.92
PM7_COSMO_Volue_cubic_ang	287.9
PM7_Electron_Affinity_ev	0.617
PM7_Ionization_Energy_ev	9.521
PM7_Energy_Gap_ev	8.904
PM7_Global_Hardness_ev	4.452
PM7_Global_Softness_ev	0.22461814914645103
PM7_Chemical_Potential_ev	-5.069
PM7_Electronigativity_ev	5.069
PM7_Back_Donation_Energy_ev	-1.113
PM7_Electrophilicity_ev	2.8857548292902067
OPENEYE_Name	3-pyridyl 4-ethoxybenzoate
SMILES	c1cc(cnc1)OC(=O)c2ccc(cc2)OCC
Canonical_SMILES	CCOc1ccc(cc1)C(=O)Oc1cccnc1
InChI	1/C14H13NO3/c1-2-17-12-7-5-11(6-8-12)14(16)18-13-4-3-9-15-10-13/h3-10H,2H2,1H3
InChI_3D	1S/C14H13NO3/c1-2-17-12-7-5-11(6-8-12)14(16)18-13-4-3-9-15-10-13/h3-10H,2H2,1H3
AuxInfo	1/0/N:13,14,1,4,2,3,5,6,7,8,9,10,11,12,15,16,18,17/E:(5,6)(7,8)/rA:31nCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHH/rB:;;d1;d2;s3;s1;;s2d3;s5d6;s4d8;s9;;s13;d7s8;d12;s11s12;s10s14;s1;s2;s3;s4;s5;s6;s7;s8;s13;s13;s13;s14;s14;/rC:-.8675,.4975,0;3.4605,-1.0063,0;4.3302,.495,0;;4.3303,-1.5102,0;5.2,-.0089,0;-.8675,1.5027,0;.8675,1.5027,0;3.4648,-.0063,0;5.2044,-1.014,0;.8675,.4975,0;2.5995,.495,0;6.0668,-3.5152,0;6.0683,-2.5152,0;0,2.0104,0;2.601,1.495,0;1.7328,-.0038,0;6.0697,-1.5152,0;-1.3001,.2469,0;3.0268,-1.255,0;4.3302,.995,0;0,-.5,0;4.3281,-2.0101,0;5.6326,.2418,0;-1.3012,1.7514,0;1.3012,1.7514,0;6.5668,-3.516,0;5.5668,-3.5145,0;6.0661,-4.0152,0;6.5683,-2.516,0;5.5683,-2.5145,0;
Duplicates	CHEMBL5193466
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193466.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193466.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193466.sdf