CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180305_t0 (96180)

Formula C₈H₁₄O₂

MW 142.2

InChIKey IGMOYJSFRIASIE-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 24

Number_Heavy_Atoms 10

Number_Rings 0

Number_Bonds 23

Rotat_Bonds 4

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 1.01

logP 1.5807

PSA 34.14

MR 40.97

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -108.23631

PM7_Total_Energy_ev -1763.02225

PM7_Electronic_Energy_ev -9089.37682

PM7_Dipole_Debye 0.80659

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.348

PM7_LUMO_Energy_ev 0.169

PM7_COSMO_Area_square_ang 192.66

PM7_COSMO_Volue_cubic_ang 202.06

PM7_Electron_Affinity_ev -0.169

PM7_Ionization_Energy_ev 10.348

PM7_Energy_Gap_ev 10.517

PM7_Global_Hardness_ev 5.2585

PM7_Global_Softness_ev 0.19016829894456594

PM7_Chemical_Potential_ev -5.0895

PM7_Electronigativity_ev 5.0895

PM7_Back_Donation_Energy_ev -1.314625

PM7_Electrophilicity_ev 2.4629656983930777

OPENEYE_Name 6-methylheptane-2,4-dione

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

Canonical_SMILES CC(CC(=O)CC(=O)C)C

InChI 1/C8H14O2/c1-6(2)4-8(10)5-7(3)9/h6H,4-5H2,1-3H3

InChI_3D 1S/C8H14O2/c1-6(2)4-8(10)5-7(3)9/h6H,4-5H2,1-3H3

AuxInfo 1/0/N:4,5,3,7,6,8,1,2,9,10/E:(1,2)/rA:24nCCCCCCCCOOHHHHHHHHHHHHHH/rB:;s1;;;s1s2;s2;s4s5s7;d1;d2;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s7;s7;s8;/rC:;-1,1.7321,0;-.5,-.866,0;-3,2.7321,0;-4,1.7321,0;-.5,.866,0;-2,1.7321,0;-3,1.7321,0;1,0,0;-.5,2.5981,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;-2.5,2.7321,0;-3.5,2.7321,0;-3,3.2321,0;-4,2.2321,0;-4,1.2321,0;-4.5,1.7321,0;-.933,.616,0;-.067,1.116,0;-2,2.2321,0;-2,1.2321,0;-3,1.2321,0;

Duplicates ChEBI180305_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180305_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180305_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180305_t0.sdf

Formula	C₈H₁₄O₂
MW	142.2
InChIKey	IGMOYJSFRIASIE-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	24
Number_Heavy_Atoms	10
Number_Rings	0
Number_Bonds	23
Rotat_Bonds	4
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	1.01
logP	1.5807
PSA	34.14
MR	40.97
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-108.23631
PM7_Total_Energy_ev	-1763.02225
PM7_Electronic_Energy_ev	-9089.37682
PM7_Dipole_Debye	0.80659
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.348
PM7_LUMO_Energy_ev	0.169
PM7_COSMO_Area_square_ang	192.66
PM7_COSMO_Volue_cubic_ang	202.06
PM7_Electron_Affinity_ev	-0.169
PM7_Ionization_Energy_ev	10.348
PM7_Energy_Gap_ev	10.517
PM7_Global_Hardness_ev	5.2585
PM7_Global_Softness_ev	0.19016829894456594
PM7_Chemical_Potential_ev	-5.0895
PM7_Electronigativity_ev	5.0895
PM7_Back_Donation_Energy_ev	-1.314625
PM7_Electrophilicity_ev	2.4629656983930777
OPENEYE_Name	6-methylheptane-2,4-dione
SMILES	C(=O)(C)CC(=O)CC(C)C
Canonical_SMILES	CC(CC(=O)CC(=O)C)C
InChI	1/C8H14O2/c1-6(2)4-8(10)5-7(3)9/h6H,4-5H2,1-3H3
InChI_3D	1S/C8H14O2/c1-6(2)4-8(10)5-7(3)9/h6H,4-5H2,1-3H3
AuxInfo	1/0/N:4,5,3,7,6,8,1,2,9,10/E:(1,2)/rA:24nCCCCCCCCOOHHHHHHHHHHHHHH/rB:;s1;;;s1s2;s2;s4s5s7;d1;d2;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s7;s7;s8;/rC:;-1,1.7321,0;-.5,-.866,0;-3,2.7321,0;-4,1.7321,0;-.5,.866,0;-2,1.7321,0;-3,1.7321,0;1,0,0;-.5,2.5981,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;-2.5,2.7321,0;-3.5,2.7321,0;-3,3.2321,0;-4,2.2321,0;-4,1.2321,0;-4.5,1.7321,0;-.933,.616,0;-.067,1.116,0;-2,2.2321,0;-2,1.2321,0;-3,1.2321,0;
Duplicates	ChEBI180305_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180305_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180305_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180305_t0.sdf