CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179251 (95264)

Formula C₉H₁₂O₂

MW 152.19

InChIKey AYJXHIDNNLJQDT-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 23

Number_Heavy_Atoms 11

Number_Rings 1

Number_Bonds 23

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 0.88

logP 1.5008

PSA 34.14

MR 42.929

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -79.34919

PM7_Total_Energy_ev -1858.19758

PM7_Electronic_Energy_ev -9983.51263

PM7_Dipole_Debye 1.16884

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.159

PM7_LUMO_Energy_ev -1.073

PM7_COSMO_Area_square_ang 186.74

PM7_COSMO_Volue_cubic_ang 197.73

PM7_Electron_Affinity_ev 1.073

PM7_Ionization_Energy_ev 10.159

PM7_Energy_Gap_ev 9.086

PM7_Global_Hardness_ev 4.543

PM7_Global_Softness_ev 0.2201188641866608

PM7_Chemical_Potential_ev -5.616

PM7_Electronigativity_ev 5.616

PM7_Back_Donation_Energy_ev -1.13575

PM7_Electrophilicity_ev 3.471214615892582

OPENEYE_Name 2,6,6-trimethylcyclohex-2-ene-1,4-dione

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

Canonical_SMILES O=C1C=C(C)C(=O)C(C1)(C)C

InChI 1/C9H12O2/c1-6-4-7(10)5-9(2,3)8(6)11/h4H,5H2,1-3H3

InChI_3D 1S/C9H12O2/c1-6-4-7(10)5-9(2,3)8(6)11/h4H,5H2,1-3H3

AuxInfo 1/0/N:7,8,9,1,5,2,3,4,6,10,11/E:(2,3)/rA:23nCCCCCCCCCOOHHHHHHHHHHHH/rB:d1;s1;s2;s3;s4s5;s2;s6;s6;d3;d4;s1;s5;s5;s7;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;0,1.0052,0;.8675,-.4975,0;.8675,1.5129,0;1.735,0,0;1.735,1.0052,0;-.8675,1.5026,0;2.34,2.6473,0;3.4578,.6979,0;.8675,-1.4975,0;.8675,2.5129,0;-.4326,-.2506,0;2.2275,.0863,0;1.9051,-.4702,0;-1.1162,1.0689,0;-1.3012,1.7514,0;-.6188,1.9364,0;2.8092,2.4744,0;1.8708,2.8202,0;2.5129,3.1165,0;3.5456,1.1902,0;3.37,.2057,0;3.95,.6101,0;

Duplicates ChEBI179251

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179251.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179251.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179251.sdf

Formula	C₉H₁₂O₂
MW	152.19
InChIKey	AYJXHIDNNLJQDT-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	23
Number_Heavy_Atoms	11
Number_Rings	1
Number_Bonds	23
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	0.88
logP	1.5008
PSA	34.14
MR	42.929
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-79.34919
PM7_Total_Energy_ev	-1858.19758
PM7_Electronic_Energy_ev	-9983.51263
PM7_Dipole_Debye	1.16884
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.159
PM7_LUMO_Energy_ev	-1.073
PM7_COSMO_Area_square_ang	186.74
PM7_COSMO_Volue_cubic_ang	197.73
PM7_Electron_Affinity_ev	1.073
PM7_Ionization_Energy_ev	10.159
PM7_Energy_Gap_ev	9.086
PM7_Global_Hardness_ev	4.543
PM7_Global_Softness_ev	0.2201188641866608
PM7_Chemical_Potential_ev	-5.616
PM7_Electronigativity_ev	5.616
PM7_Back_Donation_Energy_ev	-1.13575
PM7_Electrophilicity_ev	3.471214615892582
OPENEYE_Name	2,6,6-trimethylcyclohex-2-ene-1,4-dione
SMILES	C1=C(C(=O)C(CC1=O)(C)C)C
Canonical_SMILES	O=C1C=C(C)C(=O)C(C1)(C)C
InChI	1/C9H12O2/c1-6-4-7(10)5-9(2,3)8(6)11/h4H,5H2,1-3H3
InChI_3D	1S/C9H12O2/c1-6-4-7(10)5-9(2,3)8(6)11/h4H,5H2,1-3H3
AuxInfo	1/0/N:7,8,9,1,5,2,3,4,6,10,11/E:(2,3)/rA:23nCCCCCCCCCOOHHHHHHHHHHHH/rB:d1;s1;s2;s3;s4s5;s2;s6;s6;d3;d4;s1;s5;s5;s7;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;0,1.0052,0;.8675,-.4975,0;.8675,1.5129,0;1.735,0,0;1.735,1.0052,0;-.8675,1.5026,0;2.34,2.6473,0;3.4578,.6979,0;.8675,-1.4975,0;.8675,2.5129,0;-.4326,-.2506,0;2.2275,.0863,0;1.9051,-.4702,0;-1.1162,1.0689,0;-1.3012,1.7514,0;-.6188,1.9364,0;2.8092,2.4744,0;1.8708,2.8202,0;2.5129,3.1165,0;3.5456,1.1902,0;3.37,.2057,0;3.95,.6101,0;
Duplicates	ChEBI179251
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179251.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179251.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179251.sdf