CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106777 (7183)

Formula C₁₃H₁₆O

MW 188.27

InChIKey QCCJVOCKOHDATB-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 14

Number_Rings 1

Number_Bonds 30

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 1

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 3.64

logP 3.4122

PSA 17.07

MR 60.927

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -25.48777

PM7_Total_Energy_ev -2108.01664

PM7_Electronic_Energy_ev -12419.19969

PM7_Dipole_Debye 3.63751

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.358

PM7_LUMO_Energy_ev -0.619

PM7_COSMO_Area_square_ang 250.2

PM7_COSMO_Volue_cubic_ang 259.38

PM7_Electron_Affinity_ev 0.619

PM7_Ionization_Energy_ev 9.358

PM7_Energy_Gap_ev 8.739

PM7_Global_Hardness_ev 4.3695

PM7_Global_Softness_ev 0.22885913720105275

PM7_Chemical_Potential_ev -4.9885

PM7_Electronigativity_ev 4.9885

PM7_Back_Donation_Energy_ev -1.092375

PM7_Electrophilicity_ev 2.8475949479345464

OPENEYE_Name (~{E})-4-(4-isopropylphenyl)but-3-en-2-one

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

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

InChI 1/C13H16O/c1-10(2)13-8-6-12(7-9-13)5-4-11(3)14/h4-10H,1-3H3

InChI_3D 1S/C13H16O/c1-10(2)13-8-6-12(7-9-13)5-4-11(3)14/h4-10H,1-3H3/b5-4+

AuxInfo 1/0/N:11,12,10,8,7,1,2,3,4,13,9,5,6,14/E:(1,2)(6,7)(8,9)/rA:30nCCCCCCCCCCCCCOHHHHHHHHHHHHHHHH/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;s13;/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;-1,3.0104,0;1,3.0104,0;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;-1,2.5104,0;-1,3.5104,0;-1.5,3.0104,0;1,3.5104,0;1.5,3.0104,0;1,2.5104,0;0,3.5104,0;

Duplicates CHEMBL106777

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106777.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106777.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106777.sdf

Formula	C₁₃H₁₆O
MW	188.27
InChIKey	QCCJVOCKOHDATB-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	14
Number_Rings	1
Number_Bonds	30
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	1
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	3.64
logP	3.4122
PSA	17.07
MR	60.927
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-25.48777
PM7_Total_Energy_ev	-2108.01664
PM7_Electronic_Energy_ev	-12419.19969
PM7_Dipole_Debye	3.63751
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.358
PM7_LUMO_Energy_ev	-0.619
PM7_COSMO_Area_square_ang	250.2
PM7_COSMO_Volue_cubic_ang	259.38
PM7_Electron_Affinity_ev	0.619
PM7_Ionization_Energy_ev	9.358
PM7_Energy_Gap_ev	8.739
PM7_Global_Hardness_ev	4.3695
PM7_Global_Softness_ev	0.22885913720105275
PM7_Chemical_Potential_ev	-4.9885
PM7_Electronigativity_ev	4.9885
PM7_Back_Donation_Energy_ev	-1.092375
PM7_Electrophilicity_ev	2.8475949479345464
OPENEYE_Name	(~{E})-4-(4-isopropylphenyl)but-3-en-2-one
SMILES	c1cc(ccc1C=CC(=O)C)C(C)C
Canonical_SMILES	CC(=O)/C=C/c1ccc(cc1)C(C)C
InChI	1/C13H16O/c1-10(2)13-8-6-12(7-9-13)5-4-11(3)14/h4-10H,1-3H3
InChI_3D	1S/C13H16O/c1-10(2)13-8-6-12(7-9-13)5-4-11(3)14/h4-10H,1-3H3/b5-4+
AuxInfo	1/0/N:11,12,10,8,7,1,2,3,4,13,9,5,6,14/E:(1,2)(6,7)(8,9)/rA:30nCCCCCCCCCCCCCOHHHHHHHHHHHHHHHH/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;s13;/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;-1,3.0104,0;1,3.0104,0;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;-1,2.5104,0;-1,3.5104,0;-1.5,3.0104,0;1,3.5104,0;1.5,3.0104,0;1,2.5104,0;0,3.5104,0;
Duplicates	CHEMBL106777
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106777.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106777.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106777.sdf