CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108466 (9061)

Formula C₁₅H₁₉NO₃

MW 261.32

InChIKey HJDDWTFXAMBRDG-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 19

Number_Rings 2

Number_Bonds 39

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.71

logP 2.2773

PSA 38.77

MR 78.449

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -85.06111

PM7_Total_Energy_ev -3170.27621

PM7_Electronic_Energy_ev -21416.46121

PM7_Dipole_Debye 4.10732

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.475

PM7_LUMO_Energy_ev -0.13

PM7_COSMO_Area_square_ang 300.64

PM7_COSMO_Volue_cubic_ang 320.2

PM7_Electron_Affinity_ev 0.13

PM7_Ionization_Energy_ev 8.475

PM7_Energy_Gap_ev 8.345

PM7_Global_Hardness_ev 4.1725

PM7_Global_Softness_ev 0.2396644697423607

PM7_Chemical_Potential_ev -4.3025

PM7_Electronigativity_ev 4.3025

PM7_Back_Donation_Energy_ev -1.043125

PM7_Electrophilicity_ev 2.218275164769323

OPENEYE_Name 1-[4-(3,4-dimethoxyphenyl)-3,6-dihydro-2~{H}-pyridin-1-yl]ethanone

SMILES c1cc(c(cc1C2=CCN(CC2)C(=O)C)OC)OC

Canonical_SMILES COc1cc(ccc1OC)C1=CCN(CC1)C(=O)C

InChI 1/C15H19NO3/c1-11(17)16-8-6-12(7-9-16)13-4-5-14(18-2)15(10-13)19-3/h4-6,10H,7-9H2,1-3H3

InChI_3D 1S/C15H19NO3/c1-11(17)16-8-6-12(7-9-16)13-4-5-14(18-2)15(10-13)19-3/h4-6,10H,7-9H2,1-3H3

AuxInfo 1/0/N:13,14,15,1,2,7,11,10,12,3,9,8,4,5,6,16,17,18,19/rA:38nCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;s4d7;;s7;s8;s11;s9;;;s9s10s12;d9;s5s14;s6s15;s1;s2;s3;s7;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:-.8653,-1.5013,0;-.8697,-2.5013,0;.8698,-1.5039,0;0,-1,0;.0001,-3.0052,0;.8743,-2.509,0;-.8675,.4975,0;;0,3.0104,0;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;.866,3.5104,0;-.8725,-4.5013,0;1.7381,-4.0103,0;0,2.0104,0;-.866,3.5104,0;-.0043,-4.0051,0;1.7396,-3.0103,0;-1.298,-1.2506,0;-1.3034,-2.75,0;1.3024,-1.2532,0;-1.3001,.2469,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.36,.5838,0;1.0376,.0273,0;1.0404,1.9719,0;1.3597,1.4149,0;1.116,3.0774,0;1.299,3.7604,0;.616,3.9434,0;-1.1206,-4.0672,0;-.6244,-4.9354,0;-1.3066,-4.7494,0;2.2381,-4.011,0;1.2381,-4.0095,0;1.7374,-4.5103,0;

Duplicates CHEMBL108466

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108466.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108466.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108466.sdf

Formula	C₁₅H₁₉NO₃
MW	261.32
InChIKey	HJDDWTFXAMBRDG-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	19
Number_Rings	2
Number_Bonds	39
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.71
logP	2.2773
PSA	38.77
MR	78.449
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-85.06111
PM7_Total_Energy_ev	-3170.27621
PM7_Electronic_Energy_ev	-21416.46121
PM7_Dipole_Debye	4.10732
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.475
PM7_LUMO_Energy_ev	-0.13
PM7_COSMO_Area_square_ang	300.64
PM7_COSMO_Volue_cubic_ang	320.2
PM7_Electron_Affinity_ev	0.13
PM7_Ionization_Energy_ev	8.475
PM7_Energy_Gap_ev	8.345
PM7_Global_Hardness_ev	4.1725
PM7_Global_Softness_ev	0.2396644697423607
PM7_Chemical_Potential_ev	-4.3025
PM7_Electronigativity_ev	4.3025
PM7_Back_Donation_Energy_ev	-1.043125
PM7_Electrophilicity_ev	2.218275164769323
OPENEYE_Name	1-[4-(3,4-dimethoxyphenyl)-3,6-dihydro-2~{H}-pyridin-1-yl]ethanone
SMILES	c1cc(c(cc1C2=CCN(CC2)C(=O)C)OC)OC
Canonical_SMILES	COc1cc(ccc1OC)C1=CCN(CC1)C(=O)C
InChI	1/C15H19NO3/c1-11(17)16-8-6-12(7-9-16)13-4-5-14(18-2)15(10-13)19-3/h4-6,10H,7-9H2,1-3H3
InChI_3D	1S/C15H19NO3/c1-11(17)16-8-6-12(7-9-16)13-4-5-14(18-2)15(10-13)19-3/h4-6,10H,7-9H2,1-3H3
AuxInfo	1/0/N:13,14,15,1,2,7,11,10,12,3,9,8,4,5,6,16,17,18,19/rA:38nCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;s4d7;;s7;s8;s11;s9;;;s9s10s12;d9;s5s14;s6s15;s1;s2;s3;s7;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:-.8653,-1.5013,0;-.8697,-2.5013,0;.8698,-1.5039,0;0,-1,0;.0001,-3.0052,0;.8743,-2.509,0;-.8675,.4975,0;;0,3.0104,0;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;.866,3.5104,0;-.8725,-4.5013,0;1.7381,-4.0103,0;0,2.0104,0;-.866,3.5104,0;-.0043,-4.0051,0;1.7396,-3.0103,0;-1.298,-1.2506,0;-1.3034,-2.75,0;1.3024,-1.2532,0;-1.3001,.2469,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.36,.5838,0;1.0376,.0273,0;1.0404,1.9719,0;1.3597,1.4149,0;1.116,3.0774,0;1.299,3.7604,0;.616,3.9434,0;-1.1206,-4.0672,0;-.6244,-4.9354,0;-1.3066,-4.7494,0;2.2381,-4.011,0;1.2381,-4.0095,0;1.7374,-4.5103,0;
Duplicates	CHEMBL108466
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108466.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108466.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108466.sdf