CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180304_t0 (96178)

Formula C₈H₁₄O₂

MW 142.2

InChIKey FIJLPSJMPXGRJL-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 2

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 1.04

logP 1.5807

PSA 34.14

MR 40.97

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -104.02994

PM7_Total_Energy_ev -1762.84631

PM7_Electronic_Energy_ev -9122.54272

PM7_Dipole_Debye 4.41335

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.014

PM7_LUMO_Energy_ev 0.428

PM7_COSMO_Area_square_ang 194.04

PM7_COSMO_Volue_cubic_ang 196.26

PM7_Electron_Affinity_ev -0.428

PM7_Ionization_Energy_ev 10.014

PM7_Energy_Gap_ev 10.442

PM7_Global_Hardness_ev 5.221

PM7_Global_Softness_ev 0.1915341888527102

PM7_Chemical_Potential_ev -4.793

PM7_Electronigativity_ev 4.793

PM7_Back_Donation_Energy_ev -1.30525

PM7_Electrophilicity_ev 2.2000429994253974

OPENEYE_Name 4-methylheptane-3,5-dione

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

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

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

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

AuxInfo 1/0/N:3,4,5,6,7,8,1,2,9,10/E:(1,2)(4,5)(7,8)(9,10)/rA:24nCCCCCCCCOOHHHHHHHHHHHHHH/rB:;;;;s1s3;s2s4;s1s2s5;d1;d2;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s7;s7;s8;/rC:;.366,1.366,0;-1,-1.7321,0;.366,3.366,0;-1.366,.366,0;-.5,-.866,0;.366,2.366,0;-.5,.866,0;1,0,0;1.2321,.866,0;-1.433,-1.4821,0;-.567,-1.9821,0;-1.25,-2.1651,0;.866,3.366,0;.366,3.866,0;-.134,3.366,0;-1.616,.799,0;-1.116,-.067,0;-1.799,.116,0;-.933,-.616,0;-.067,-1.116,0;.866,2.366,0;-.134,2.366,0;-.75,1.299,0;

Duplicates ChEBI180304_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180304_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180304_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180304_t0.sdf

Formula	C₈H₁₄O₂
MW	142.2
InChIKey	FIJLPSJMPXGRJL-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	2
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	1.04
logP	1.5807
PSA	34.14
MR	40.97
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-104.02994
PM7_Total_Energy_ev	-1762.84631
PM7_Electronic_Energy_ev	-9122.54272
PM7_Dipole_Debye	4.41335
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.014
PM7_LUMO_Energy_ev	0.428
PM7_COSMO_Area_square_ang	194.04
PM7_COSMO_Volue_cubic_ang	196.26
PM7_Electron_Affinity_ev	-0.428
PM7_Ionization_Energy_ev	10.014
PM7_Energy_Gap_ev	10.442
PM7_Global_Hardness_ev	5.221
PM7_Global_Softness_ev	0.1915341888527102
PM7_Chemical_Potential_ev	-4.793
PM7_Electronigativity_ev	4.793
PM7_Back_Donation_Energy_ev	-1.30525
PM7_Electrophilicity_ev	2.2000429994253974
OPENEYE_Name	4-methylheptane-3,5-dione
SMILES	C(=O)(CC)C(C(=O)CC)C
Canonical_SMILES	CCC(=O)C(C(=O)CC)C
InChI	1/C8H14O2/c1-4-7(9)6(3)8(10)5-2/h6H,4-5H2,1-3H3
InChI_3D	1S/C8H14O2/c1-4-7(9)6(3)8(10)5-2/h6H,4-5H2,1-3H3
AuxInfo	1/0/N:3,4,5,6,7,8,1,2,9,10/E:(1,2)(4,5)(7,8)(9,10)/rA:24nCCCCCCCCOOHHHHHHHHHHHHHH/rB:;;;;s1s3;s2s4;s1s2s5;d1;d2;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s7;s7;s8;/rC:;.366,1.366,0;-1,-1.7321,0;.366,3.366,0;-1.366,.366,0;-.5,-.866,0;.366,2.366,0;-.5,.866,0;1,0,0;1.2321,.866,0;-1.433,-1.4821,0;-.567,-1.9821,0;-1.25,-2.1651,0;.866,3.366,0;.366,3.866,0;-.134,3.366,0;-1.616,.799,0;-1.116,-.067,0;-1.799,.116,0;-.933,-.616,0;-.067,-1.116,0;.866,2.366,0;-.134,2.366,0;-.75,1.299,0;
Duplicates	ChEBI180304_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180304_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180304_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180304_t0.sdf