CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180437_s0 (96287)

Formula C₉H₁₄O₂

MW 154.21

InChIKey WEUZZYGESXCTCU-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 11

Number_Rings 1

Number_Bonds 25

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 1

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 1.4

logP 1.5807

PSA 34.14

MR 43.403

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -95.55209

PM7_Total_Energy_ev -1885.55247

PM7_Electronic_Energy_ev -10531.70338

PM7_Dipole_Debye 5.18528

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.616

PM7_LUMO_Energy_ev -0.306

PM7_COSMO_Area_square_ang 190.69

PM7_COSMO_Volue_cubic_ang 205.21

PM7_Electron_Affinity_ev 0.306

PM7_Ionization_Energy_ev 9.616

PM7_Energy_Gap_ev 9.31

PM7_Global_Hardness_ev 4.655

PM7_Global_Softness_ev 0.21482277121374865

PM7_Chemical_Potential_ev -4.961

PM7_Electronigativity_ev 4.961

PM7_Back_Donation_Energy_ev -1.16375

PM7_Electrophilicity_ev 2.643557572502685

OPENEYE_Name (3~{S})-3,5,5-trimethylcyclohexane-1,2-dione

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

Canonical_SMILES O=C1[C@@H](C)CC(CC1=O)(C)C

InChI 1/C9H14O2/c1-6-4-9(2,3)5-7(10)8(6)11/h6H,4-5H2,1-3H3

InChI_3D 1S/C9H14O2/c1-6-4-9(2,3)5-7(10)8(6)11/h6H,4-5H2,1-3H3/t6-/m0/s1

AuxInfo 1/0/N:7,8,9,4,3,5,1,2,6,10,11/E:(2,3)/rA:25cCCCCCCCCCOOHHHHHHHHHHHHHH/rB:s1;s1;;s2s4;s3s4;s5;s6;s6;d1;d2;s3;s3;s4;s4;s5;s7;s7;s7;s8;s8;s8;s9;s9;s9;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;1.4629,-1.1481,0;-1.1275,3.3488,0;1.1275,3.3488,0;-1.7328,-.0038,0;0,-1,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;1.36,.5838,0;.9927,-1.3182,0;1.633,-1.6183,0;1.933,-.978,0;-.7451,3.6709,0;-1.5099,3.0266,0;-1.4497,3.7312,0;.7451,3.6709,0;1.4497,3.7312,0;1.5099,3.0266,0;

Duplicates ChEBI180437_s0;ChEBI180438_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180437_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180437_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180437_s0.sdf

Formula	C₉H₁₄O₂
MW	154.21
InChIKey	WEUZZYGESXCTCU-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	11
Number_Rings	1
Number_Bonds	25
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	1
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	1.4
logP	1.5807
PSA	34.14
MR	43.403
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-95.55209
PM7_Total_Energy_ev	-1885.55247
PM7_Electronic_Energy_ev	-10531.70338
PM7_Dipole_Debye	5.18528
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.616
PM7_LUMO_Energy_ev	-0.306
PM7_COSMO_Area_square_ang	190.69
PM7_COSMO_Volue_cubic_ang	205.21
PM7_Electron_Affinity_ev	0.306
PM7_Ionization_Energy_ev	9.616
PM7_Energy_Gap_ev	9.31
PM7_Global_Hardness_ev	4.655
PM7_Global_Softness_ev	0.21482277121374865
PM7_Chemical_Potential_ev	-4.961
PM7_Electronigativity_ev	4.961
PM7_Back_Donation_Energy_ev	-1.16375
PM7_Electrophilicity_ev	2.643557572502685
OPENEYE_Name	(3~{S})-3,5,5-trimethylcyclohexane-1,2-dione
SMILES	C1(=O)C(=O)C(CC(C1)(C)C)C
Canonical_SMILES	O=C1[C@@H](C)CC(CC1=O)(C)C
InChI	1/C9H14O2/c1-6-4-9(2,3)5-7(10)8(6)11/h6H,4-5H2,1-3H3
InChI_3D	1S/C9H14O2/c1-6-4-9(2,3)5-7(10)8(6)11/h6H,4-5H2,1-3H3/t6-/m0/s1
AuxInfo	1/0/N:7,8,9,4,3,5,1,2,6,10,11/E:(2,3)/rA:25cCCCCCCCCCOOHHHHHHHHHHHHHH/rB:s1;s1;;s2s4;s3s4;s5;s6;s6;d1;d2;s3;s3;s4;s4;s5;s7;s7;s7;s8;s8;s8;s9;s9;s9;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;1.4629,-1.1481,0;-1.1275,3.3488,0;1.1275,3.3488,0;-1.7328,-.0038,0;0,-1,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;1.36,.5838,0;.9927,-1.3182,0;1.633,-1.6183,0;1.933,-.978,0;-.7451,3.6709,0;-1.5099,3.0266,0;-1.4497,3.7312,0;.7451,3.6709,0;1.4497,3.7312,0;1.5099,3.0266,0;
Duplicates	ChEBI180437_s0;ChEBI180438_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180437_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180437_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180437_s0.sdf