CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110621 (11482)

Formula C₁₄H₁₇NO₃

MW 247.29

InChIKey JXZNMXKUSHMRCH-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 36

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.97

logP 1.9743

PSA 49.77

MR 73.98

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -90.01062

PM7_Total_Energy_ev -3020.75936

PM7_Electronic_Energy_ev -19616.99904

PM7_Dipole_Debye 3.46727

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.683

PM7_LUMO_Energy_ev -0.277

PM7_COSMO_Area_square_ang 281.52

PM7_COSMO_Volue_cubic_ang 299.76

PM7_Electron_Affinity_ev 0.277

PM7_Ionization_Energy_ev 8.683

PM7_Energy_Gap_ev 8.406

PM7_Global_Hardness_ev 4.203

PM7_Global_Softness_ev 0.23792529145848204

PM7_Chemical_Potential_ev -4.48

PM7_Electronigativity_ev 4.48

PM7_Back_Donation_Energy_ev -1.05075

PM7_Electrophilicity_ev 2.387627884844159

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

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

Canonical_SMILES COc1cc(ccc1O)C1=CCN(CC1)C(=O)C

InChI 1/C14H17NO3/c1-10(16)15-7-5-11(6-8-15)12-3-4-13(17)14(9-12)18-2/h3-5,9,17H,6-8H2,1-2H3

InChI_3D 1S/C14H17NO3/c1-10(16)15-7-5-11(6-8-15)12-3-4-13(17)14(9-12)18-2/h3-5,9,17H,6-8H2,1-2H3

AuxInfo 1/0/N:13,14,1,2,7,11,10,12,3,9,8,4,5,6,15,16,17,18/rA:35nCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;s4d7;;s7;s8;s11;s9;;s9s10s12;d9;s5;s6s14;s1;s2;s3;s7;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s17;/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;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;2.2381,-4.011,0;1.2381,-4.0095,0;1.7374,-4.5103,0;-.4384,-4.2532,0;

Duplicates CHEMBL110621

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110621.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110621.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110621.sdf

Formula	C₁₄H₁₇NO₃
MW	247.29
InChIKey	JXZNMXKUSHMRCH-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	36
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.97
logP	1.9743
PSA	49.77
MR	73.98
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-90.01062
PM7_Total_Energy_ev	-3020.75936
PM7_Electronic_Energy_ev	-19616.99904
PM7_Dipole_Debye	3.46727
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.683
PM7_LUMO_Energy_ev	-0.277
PM7_COSMO_Area_square_ang	281.52
PM7_COSMO_Volue_cubic_ang	299.76
PM7_Electron_Affinity_ev	0.277
PM7_Ionization_Energy_ev	8.683
PM7_Energy_Gap_ev	8.406
PM7_Global_Hardness_ev	4.203
PM7_Global_Softness_ev	0.23792529145848204
PM7_Chemical_Potential_ev	-4.48
PM7_Electronigativity_ev	4.48
PM7_Back_Donation_Energy_ev	-1.05075
PM7_Electrophilicity_ev	2.387627884844159
OPENEYE_Name	1-[4-(4-hydroxy-3-methoxy-phenyl)-3,6-dihydro-2~{H}-pyridin-1-yl]ethanone
SMILES	c1cc(c(cc1C2=CCN(CC2)C(=O)C)OC)O
Canonical_SMILES	COc1cc(ccc1O)C1=CCN(CC1)C(=O)C
InChI	1/C14H17NO3/c1-10(16)15-7-5-11(6-8-15)12-3-4-13(17)14(9-12)18-2/h3-5,9,17H,6-8H2,1-2H3
InChI_3D	1S/C14H17NO3/c1-10(16)15-7-5-11(6-8-15)12-3-4-13(17)14(9-12)18-2/h3-5,9,17H,6-8H2,1-2H3
AuxInfo	1/0/N:13,14,1,2,7,11,10,12,3,9,8,4,5,6,15,16,17,18/rA:35nCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;s4d7;;s7;s8;s11;s9;;s9s10s12;d9;s5;s6s14;s1;s2;s3;s7;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s17;/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;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;2.2381,-4.011,0;1.2381,-4.0095,0;1.7374,-4.5103,0;-.4384,-4.2532,0;
Duplicates	CHEMBL110621
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110621.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110621.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110621.sdf