CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104400 (4571)

Formula C₁₃H₁₇NO₂

MW 219.28

InChIKey DVMUGJWOQGYNGX-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 16

Number_Rings 1

Number_Bonds 33

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.53

logP 2.3634

PSA 29.54

MR 67.046

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -41.42215

PM7_Total_Energy_ev -2602.06987

PM7_Electronic_Energy_ev -16273.15112

PM7_Dipole_Debye 7.03244

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.084

PM7_LUMO_Energy_ev -0.219

PM7_COSMO_Area_square_ang 270.71

PM7_COSMO_Volue_cubic_ang 284.93

PM7_Electron_Affinity_ev 0.219

PM7_Ionization_Energy_ev 8.084

PM7_Energy_Gap_ev 7.865

PM7_Global_Hardness_ev 3.9325

PM7_Global_Softness_ev 0.25429116338207247

PM7_Chemical_Potential_ev -4.1515

PM7_Electronigativity_ev 4.1515

PM7_Back_Donation_Energy_ev -0.983125

PM7_Electrophilicity_ev 2.1913480292434837

OPENEYE_Name (~{E})-4-[4-(dimethylamino)-2-methoxy-phenyl]but-3-en-2-one

SMILES c1cc(cc(c1C=CC(=O)C)OC)N(C)C

Canonical_SMILES COc1cc(ccc1/C=C/C(=O)C)N(C)C

InChI 1/C13H17NO2/c1-10(15)5-6-11-7-8-12(14(2)3)9-13(11)16-4/h5-9H,1-4H3

InChI_3D 1S/C13H17NO2/c1-10(15)5-6-11-7-8-12(14(2)3)9-13(11)16-4/h5-9H,1-4H3/b6-5+

AuxInfo 1/0/N:10,11,12,13,8,7,1,2,3,9,4,5,6,14,15,16/E:(2,3)/rA:33nCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2d3;s3d4;s4;w7;s8;s9;;;;s5s11s12;d9;s6s13;s1;s2;s3;s7;s8;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;/rC:-.8675,.4975,0;;.8675,1.5027,0;-.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;-1.735,2.0001,0;-2.5995,1.4976,0;-3.467,1.995,0;-3.47,2.995,0;1.7313,-1.0038,0;2.5995,.495,0;.866,3.5104,0;1.7328,-.0038,0;-4.3316,1.4925,0;0,3.0104,0;-1.3001,.2469,0;0,-.5,0;1.3012,1.7514,0;-1.7365,2.5001,0;-2.5981,.9976,0;-2.97,2.9965,0;-3.97,2.9936,0;-3.4715,3.495,0;2.2313,-1.0045,0;1.2313,-1.003,0;1.7306,-1.5038,0;2.8489,.0616,0;2.3502,.9284,0;3.0329,.7444,0;1.116,3.0774,0;1.299,3.7604,0;.616,3.9434,0;

Duplicates CHEMBL104400

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104400.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104400.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104400.sdf

Formula	C₁₃H₁₇NO₂
MW	219.28
InChIKey	DVMUGJWOQGYNGX-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	16
Number_Rings	1
Number_Bonds	33
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.53
logP	2.3634
PSA	29.54
MR	67.046
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-41.42215
PM7_Total_Energy_ev	-2602.06987
PM7_Electronic_Energy_ev	-16273.15112
PM7_Dipole_Debye	7.03244
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.084
PM7_LUMO_Energy_ev	-0.219
PM7_COSMO_Area_square_ang	270.71
PM7_COSMO_Volue_cubic_ang	284.93
PM7_Electron_Affinity_ev	0.219
PM7_Ionization_Energy_ev	8.084
PM7_Energy_Gap_ev	7.865
PM7_Global_Hardness_ev	3.9325
PM7_Global_Softness_ev	0.25429116338207247
PM7_Chemical_Potential_ev	-4.1515
PM7_Electronigativity_ev	4.1515
PM7_Back_Donation_Energy_ev	-0.983125
PM7_Electrophilicity_ev	2.1913480292434837
OPENEYE_Name	(~{E})-4-[4-(dimethylamino)-2-methoxy-phenyl]but-3-en-2-one
SMILES	c1cc(cc(c1C=CC(=O)C)OC)N(C)C
Canonical_SMILES	COc1cc(ccc1/C=C/C(=O)C)N(C)C
InChI	1/C13H17NO2/c1-10(15)5-6-11-7-8-12(14(2)3)9-13(11)16-4/h5-9H,1-4H3
InChI_3D	1S/C13H17NO2/c1-10(15)5-6-11-7-8-12(14(2)3)9-13(11)16-4/h5-9H,1-4H3/b6-5+
AuxInfo	1/0/N:10,11,12,13,8,7,1,2,3,9,4,5,6,14,15,16/E:(2,3)/rA:33nCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2d3;s3d4;s4;w7;s8;s9;;;;s5s11s12;d9;s6s13;s1;s2;s3;s7;s8;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;/rC:-.8675,.4975,0;;.8675,1.5027,0;-.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;-1.735,2.0001,0;-2.5995,1.4976,0;-3.467,1.995,0;-3.47,2.995,0;1.7313,-1.0038,0;2.5995,.495,0;.866,3.5104,0;1.7328,-.0038,0;-4.3316,1.4925,0;0,3.0104,0;-1.3001,.2469,0;0,-.5,0;1.3012,1.7514,0;-1.7365,2.5001,0;-2.5981,.9976,0;-2.97,2.9965,0;-3.97,2.9936,0;-3.4715,3.495,0;2.2313,-1.0045,0;1.2313,-1.003,0;1.7306,-1.5038,0;2.8489,.0616,0;2.3502,.9284,0;3.0329,.7444,0;1.116,3.0774,0;1.299,3.7604,0;.616,3.9434,0;
Duplicates	CHEMBL104400
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104400.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104400.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104250-0000104499/CHEMBL104400.sdf