CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104539 (4724)

Formula C₁₂H₁₅NO

MW 189.26

InChIKey IAMOQOMGCKCSEJ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 14

Number_Rings 1

Number_Bonds 29

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 2.67

logP 2.3548

PSA 20.31

MR 60.554

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -3.99268

PM7_Total_Energy_ev -2157.2395

PM7_Electronic_Energy_ev -12503.63752

PM7_Dipole_Debye 6.14873

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.002

PM7_LUMO_Energy_ev -0.252

PM7_COSMO_Area_square_ang 245.39

PM7_COSMO_Volue_cubic_ang 251.57

PM7_Electron_Affinity_ev 0.252

PM7_Ionization_Energy_ev 8.002

PM7_Energy_Gap_ev 7.75

PM7_Global_Hardness_ev 3.875

PM7_Global_Softness_ev 0.25806451612903225

PM7_Chemical_Potential_ev -4.127

PM7_Electronigativity_ev 4.127

PM7_Back_Donation_Energy_ev -0.96875

PM7_Electrophilicity_ev 2.197694064516129

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

SMILES c1cc(ccc1C=CC(=O)C)N(C)C

Canonical_SMILES CC(=O)/C=C/c1ccc(cc1)N(C)C

InChI 1/C12H15NO/c1-10(14)4-5-11-6-8-12(9-7-11)13(2)3/h4-9H,1-3H3

InChI_3D 1S/C12H15NO/c1-10(14)4-5-11-6-8-12(9-7-11)13(2)3/h4-9H,1-3H3/b5-4+

AuxInfo 1/0/N:10,11,12,8,7,1,2,3,4,9,5,6,13,14/E:(2,3)(6,7)(8,9)/rA:29nCCCCCCCCCCCCNOHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;w7;s8;s9;;;s6s11s12;d9;s1;s2;s3;s4;s7;s8;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-1,0;.866,-1.5,0;.866,-2.5,0;1.7321,-3,0;-.866,3.5104,0;.866,3.5104,0;0,3.0104,0;0,-3,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.433,-1.25,0;1.299,-1.25,0;1.9821,-2.567,0;1.4821,-3.433,0;2.1651,-3.25,0;-1.116,3.0774,0;-.616,3.9434,0;-1.299,3.7604,0;.616,3.9434,0;1.116,3.0774,0;1.299,3.7604,0;

Duplicates CHEMBL104539

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104539.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104539.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104539.sdf

Formula	C₁₂H₁₅NO
MW	189.26
InChIKey	IAMOQOMGCKCSEJ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	14
Number_Rings	1
Number_Bonds	29
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	2.67
logP	2.3548
PSA	20.31
MR	60.554
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-3.99268
PM7_Total_Energy_ev	-2157.2395
PM7_Electronic_Energy_ev	-12503.63752
PM7_Dipole_Debye	6.14873
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.002
PM7_LUMO_Energy_ev	-0.252
PM7_COSMO_Area_square_ang	245.39
PM7_COSMO_Volue_cubic_ang	251.57
PM7_Electron_Affinity_ev	0.252
PM7_Ionization_Energy_ev	8.002
PM7_Energy_Gap_ev	7.75
PM7_Global_Hardness_ev	3.875
PM7_Global_Softness_ev	0.25806451612903225
PM7_Chemical_Potential_ev	-4.127
PM7_Electronigativity_ev	4.127
PM7_Back_Donation_Energy_ev	-0.96875
PM7_Electrophilicity_ev	2.197694064516129
OPENEYE_Name	(~{E})-4-[4-(dimethylamino)phenyl]but-3-en-2-one
SMILES	c1cc(ccc1C=CC(=O)C)N(C)C
Canonical_SMILES	CC(=O)/C=C/c1ccc(cc1)N(C)C
InChI	1/C12H15NO/c1-10(14)4-5-11-6-8-12(9-7-11)13(2)3/h4-9H,1-3H3
InChI_3D	1S/C12H15NO/c1-10(14)4-5-11-6-8-12(9-7-11)13(2)3/h4-9H,1-3H3/b5-4+
AuxInfo	1/0/N:10,11,12,8,7,1,2,3,4,9,5,6,13,14/E:(2,3)(6,7)(8,9)/rA:29nCCCCCCCCCCCCNOHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;w7;s8;s9;;;s6s11s12;d9;s1;s2;s3;s4;s7;s8;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-1,0;.866,-1.5,0;.866,-2.5,0;1.7321,-3,0;-.866,3.5104,0;.866,3.5104,0;0,3.0104,0;0,-3,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.433,-1.25,0;1.299,-1.25,0;1.9821,-2.567,0;1.4821,-3.433,0;2.1651,-3.25,0;-1.116,3.0774,0;-.616,3.9434,0;-1.299,3.7604,0;.616,3.9434,0;1.116,3.0774,0;1.299,3.7604,0;
Duplicates	CHEMBL104539
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104539.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104539.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104539.sdf