CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179466 (95455)

Formula C₇H₁₂O₂

MW 128.17

InChIKey HGRGPAAXHOTBAM-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 21

Number_Heavy_Atoms 9

Number_Rings 0

Number_Bonds 20

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 0.35

logP 1.3347

PSA 34.14

MR 36.163

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -103.03035

PM7_Total_Energy_ev -1613.08302

PM7_Electronic_Energy_ev -7471.12761

PM7_Dipole_Debye 0.21011

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.12

PM7_LUMO_Energy_ev 0.66

PM7_COSMO_Area_square_ang 181.35

PM7_COSMO_Volue_cubic_ang 174.04

PM7_Electron_Affinity_ev -0.66

PM7_Ionization_Energy_ev 10.12

PM7_Energy_Gap_ev 10.78

PM7_Global_Hardness_ev 5.39

PM7_Global_Softness_ev 0.18552875695732837

PM7_Chemical_Potential_ev -4.73

PM7_Electronigativity_ev 4.73

PM7_Back_Donation_Energy_ev -1.3475

PM7_Electrophilicity_ev 2.075408163265306

OPENEYE_Name heptane-2,5-dione

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

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

InChI 1/C7H12O2/c1-3-7(9)5-4-6(2)8/h3-5H2,1-2H3

InChI_3D 1S/C7H12O2/c1-3-7(9)5-4-6(2)8/h3-5H2,1-2H3

AuxInfo 1/0/N:4,3,6,5,7,1,2,8,9/rA:21nCCCCCCCOOHHHHHHHHHHHH/rB:;s1;;s1;s2s4;s2s5;d1;d2;s3;s3;s3;s4;s4;s4;s5;s5;s6;s6;s7;s7;/rC:;-1.5,2.5981,0;-.5,-.866,0;-3.5,2.5981,0;-.5,.866,0;-2.5,2.5981,0;-1,1.7321,0;1,0,0;-1,3.4641,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;-3.5,3.0981,0;-3.5,2.0981,0;-4,2.5981,0;-.067,1.116,0;-.933,.616,0;-2.5,3.0981,0;-2.5,2.0981,0;-1.433,1.4821,0;-.567,1.9821,0;

Duplicates ChEBI179466

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179466.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179466.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179466.sdf

Formula	C₇H₁₂O₂
MW	128.17
InChIKey	HGRGPAAXHOTBAM-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	21
Number_Heavy_Atoms	9
Number_Rings	0
Number_Bonds	20
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	0.35
logP	1.3347
PSA	34.14
MR	36.163
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-103.03035
PM7_Total_Energy_ev	-1613.08302
PM7_Electronic_Energy_ev	-7471.12761
PM7_Dipole_Debye	0.21011
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.12
PM7_LUMO_Energy_ev	0.66
PM7_COSMO_Area_square_ang	181.35
PM7_COSMO_Volue_cubic_ang	174.04
PM7_Electron_Affinity_ev	-0.66
PM7_Ionization_Energy_ev	10.12
PM7_Energy_Gap_ev	10.78
PM7_Global_Hardness_ev	5.39
PM7_Global_Softness_ev	0.18552875695732837
PM7_Chemical_Potential_ev	-4.73
PM7_Electronigativity_ev	4.73
PM7_Back_Donation_Energy_ev	-1.3475
PM7_Electrophilicity_ev	2.075408163265306
OPENEYE_Name	heptane-2,5-dione
SMILES	C(=O)(C)CCC(=O)CC
Canonical_SMILES	CCC(=O)CCC(=O)C
InChI	1/C7H12O2/c1-3-7(9)5-4-6(2)8/h3-5H2,1-2H3
InChI_3D	1S/C7H12O2/c1-3-7(9)5-4-6(2)8/h3-5H2,1-2H3
AuxInfo	1/0/N:4,3,6,5,7,1,2,8,9/rA:21nCCCCCCCOOHHHHHHHHHHHH/rB:;s1;;s1;s2s4;s2s5;d1;d2;s3;s3;s3;s4;s4;s4;s5;s5;s6;s6;s7;s7;/rC:;-1.5,2.5981,0;-.5,-.866,0;-3.5,2.5981,0;-.5,.866,0;-2.5,2.5981,0;-1,1.7321,0;1,0,0;-1,3.4641,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;-3.5,3.0981,0;-3.5,2.0981,0;-4,2.5981,0;-.067,1.116,0;-.933,.616,0;-2.5,3.0981,0;-2.5,2.0981,0;-1.433,1.4821,0;-.567,1.9821,0;
Duplicates	ChEBI179466
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179466.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179466.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179466.sdf