CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188104 (102468)

Formula C₁₁H₁₂O

MW 160.22

InChIKey URRXOUHZIHBLGJ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 24

Number_Heavy_Atoms 12

Number_Rings 1

Number_Bonds 24

Rotat_Bonds 1

Unbranched_Chain 1

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 2.42

logP 2.5741

PSA 17.07

MR 51.181

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 6.91207

PM7_Total_Energy_ev -1807.12692

PM7_Electronic_Energy_ev -9835.81797

PM7_Dipole_Debye 4.44414

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.24

PM7_LUMO_Energy_ev -1.334

PM7_COSMO_Area_square_ang 210.34

PM7_COSMO_Volue_cubic_ang 215.92

PM7_Electron_Affinity_ev 1.334

PM7_Ionization_Energy_ev 9.24

PM7_Energy_Gap_ev 7.906

PM7_Global_Hardness_ev 3.953

PM7_Global_Softness_ev 0.2529724260055654

PM7_Chemical_Potential_ev -5.287

PM7_Electronigativity_ev 5.287

PM7_Back_Donation_Energy_ev -0.98825

PM7_Electrophilicity_ev 3.53558929926638

OPENEYE_Name (4~{Z})-2-methyl-4-(2-methylprop-2-enylidene)cyclohexa-2,5-dien-1-one

SMILES C1=CC(=O)C(=CC1=CC(=C)C)C

Canonical_SMILES CC(=C)/C=C1/C=CC(=O)C(=C1)C

InChI 1/C11H12O/c1-8(2)6-10-4-5-11(12)9(3)7-10/h4-7H,1H2,2-3H3

InChI_3D 1S/C11H12O/c1-8(2)6-10-4-5-11(12)9(3)7-10/h4-7H,1H2,2-3H3/b10-6-

AuxInfo 1/0/N:7,11,10,1,2,8,3,9,4,5,6,12/rA:24nCCCCCCCCCCCOHHHHHHHHHHHH/rB:d1;;d3;s1s3;s2s4;;w5;d7s8;s4;s9;d6;s1;s2;s3;s7;s7;s8;s10;s10;s10;s11;s11;s11;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;;0,2.0104,0;-1.7321,-1,0;0,-1,0;-.866,-1.5,0;1.735,2.0001,0;-.866,-2.5,0;0,3.0104,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3001,.2469,0;-1.7321,-.5,0;-2.1651,-1.25,0;.433,-1.25,0;1.4863,2.4339,0;1.9837,1.5664,0;2.1687,2.2489,0;-1.366,-2.5,0;-.366,-2.5,0;-.866,-3,0;

Duplicates ChEBI188104

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188104.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188104.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188104.sdf

Formula	C₁₁H₁₂O
MW	160.22
InChIKey	URRXOUHZIHBLGJ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	24
Number_Heavy_Atoms	12
Number_Rings	1
Number_Bonds	24
Rotat_Bonds	1
Unbranched_Chain	1
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	2.42
logP	2.5741
PSA	17.07
MR	51.181
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	6.91207
PM7_Total_Energy_ev	-1807.12692
PM7_Electronic_Energy_ev	-9835.81797
PM7_Dipole_Debye	4.44414
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.24
PM7_LUMO_Energy_ev	-1.334
PM7_COSMO_Area_square_ang	210.34
PM7_COSMO_Volue_cubic_ang	215.92
PM7_Electron_Affinity_ev	1.334
PM7_Ionization_Energy_ev	9.24
PM7_Energy_Gap_ev	7.906
PM7_Global_Hardness_ev	3.953
PM7_Global_Softness_ev	0.2529724260055654
PM7_Chemical_Potential_ev	-5.287
PM7_Electronigativity_ev	5.287
PM7_Back_Donation_Energy_ev	-0.98825
PM7_Electrophilicity_ev	3.53558929926638
OPENEYE_Name	(4~{Z})-2-methyl-4-(2-methylprop-2-enylidene)cyclohexa-2,5-dien-1-one
SMILES	C1=CC(=O)C(=CC1=CC(=C)C)C
Canonical_SMILES	CC(=C)/C=C1/C=CC(=O)C(=C1)C
InChI	1/C11H12O/c1-8(2)6-10-4-5-11(12)9(3)7-10/h4-7H,1H2,2-3H3
InChI_3D	1S/C11H12O/c1-8(2)6-10-4-5-11(12)9(3)7-10/h4-7H,1H2,2-3H3/b10-6-
AuxInfo	1/0/N:7,11,10,1,2,8,3,9,4,5,6,12/rA:24nCCCCCCCCCCCOHHHHHHHHHHHH/rB:d1;;d3;s1s3;s2s4;;w5;d7s8;s4;s9;d6;s1;s2;s3;s7;s7;s8;s10;s10;s10;s11;s11;s11;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;;0,2.0104,0;-1.7321,-1,0;0,-1,0;-.866,-1.5,0;1.735,2.0001,0;-.866,-2.5,0;0,3.0104,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3001,.2469,0;-1.7321,-.5,0;-2.1651,-1.25,0;.433,-1.25,0;1.4863,2.4339,0;1.9837,1.5664,0;2.1687,2.2489,0;-1.366,-2.5,0;-.366,-2.5,0;-.866,-3,0;
Duplicates	ChEBI188104
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188104.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188104.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188104.sdf