CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI16111_t0 (5400)

Formula C₉H₁₆O₂

MW 156.22

InChIKey ZDYWPVCQPUPOJV-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 11

Number_Rings 0

Number_Bonds 26

Rotat_Bonds 6

Unbranched_Chain 3

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 1.61

logP 2.1149

PSA 34.14

MR 45.777

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -111.39782

PM7_Total_Energy_ev -1912.91886

PM7_Electronic_Energy_ev -10245.03894

PM7_Dipole_Debye 0.70199

PM7_Point_Group C2

PM7_HOMO_Energy_ev -10.323

PM7_LUMO_Energy_ev 0.181

PM7_COSMO_Area_square_ang 218.32

PM7_COSMO_Volue_cubic_ang 218.9

PM7_Electron_Affinity_ev -0.181

PM7_Ionization_Energy_ev 10.323

PM7_Energy_Gap_ev 10.504

PM7_Global_Hardness_ev 5.252

PM7_Global_Softness_ev 0.19040365575019041

PM7_Chemical_Potential_ev -5.071

PM7_Electronigativity_ev 5.071

PM7_Back_Donation_Energy_ev -1.313

PM7_Electrophilicity_ev 2.448118907083016

OPENEYE_Name nonane-4,6-dione

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

Canonical_SMILES CCCC(=O)CC(=O)CCC

InChI 1/C9H16O2/c1-3-5-8(10)7-9(11)6-4-2/h3-7H2,1-2H3

InChI_3D 1S/C9H16O2/c1-3-5-8(10)7-9(11)6-4-2/h3-7H2,1-2H3

AuxInfo 1/0/N:3,4,8,9,6,7,5,1,2,10,11/E:(1,2)(3,4)(5,6)(8,9)(10,11)/rA:27nCCCCCCCCCOOHHHHHHHHHHHHHHHH/rB:;;;s1s2;s1;s2;s3s6;s4s7;d1;d2;s3;s3;s3;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;/rC:;-1,-1.7321,0;-1.5,2.5981,0;-4,-1.7321,0;-.5,-.866,0;-.5,.866,0;-2,-1.7321,0;-1,1.7321,0;-3,-1.7321,0;1,0,0;-.5,-2.5981,0;-1.067,2.8481,0;-1.933,2.3481,0;-1.75,3.0311,0;-4,-1.2321,0;-4,-2.2321,0;-4.5,-1.7321,0;-.067,-1.116,0;-.933,-.616,0;-.067,1.116,0;-.933,.616,0;-2,-1.2321,0;-2,-2.2321,0;-1.433,1.4821,0;-.567,1.9821,0;-3,-2.2321,0;-3,-1.2321,0;

Duplicates ChEBI16111_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16111_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16111_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16111_t0.sdf

Formula	C₉H₁₆O₂
MW	156.22
InChIKey	ZDYWPVCQPUPOJV-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	11
Number_Rings	0
Number_Bonds	26
Rotat_Bonds	6
Unbranched_Chain	3
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	1.61
logP	2.1149
PSA	34.14
MR	45.777
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-111.39782
PM7_Total_Energy_ev	-1912.91886
PM7_Electronic_Energy_ev	-10245.03894
PM7_Dipole_Debye	0.70199
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-10.323
PM7_LUMO_Energy_ev	0.181
PM7_COSMO_Area_square_ang	218.32
PM7_COSMO_Volue_cubic_ang	218.9
PM7_Electron_Affinity_ev	-0.181
PM7_Ionization_Energy_ev	10.323
PM7_Energy_Gap_ev	10.504
PM7_Global_Hardness_ev	5.252
PM7_Global_Softness_ev	0.19040365575019041
PM7_Chemical_Potential_ev	-5.071
PM7_Electronigativity_ev	5.071
PM7_Back_Donation_Energy_ev	-1.313
PM7_Electrophilicity_ev	2.448118907083016
OPENEYE_Name	nonane-4,6-dione
SMILES	C(=O)(CC(=O)CCC)CCC
Canonical_SMILES	CCCC(=O)CC(=O)CCC
InChI	1/C9H16O2/c1-3-5-8(10)7-9(11)6-4-2/h3-7H2,1-2H3
InChI_3D	1S/C9H16O2/c1-3-5-8(10)7-9(11)6-4-2/h3-7H2,1-2H3
AuxInfo	1/0/N:3,4,8,9,6,7,5,1,2,10,11/E:(1,2)(3,4)(5,6)(8,9)(10,11)/rA:27nCCCCCCCCCOOHHHHHHHHHHHHHHHH/rB:;;;s1s2;s1;s2;s3s6;s4s7;d1;d2;s3;s3;s3;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;/rC:;-1,-1.7321,0;-1.5,2.5981,0;-4,-1.7321,0;-.5,-.866,0;-.5,.866,0;-2,-1.7321,0;-1,1.7321,0;-3,-1.7321,0;1,0,0;-.5,-2.5981,0;-1.067,2.8481,0;-1.933,2.3481,0;-1.75,3.0311,0;-4,-1.2321,0;-4,-2.2321,0;-4.5,-1.7321,0;-.067,-1.116,0;-.933,-.616,0;-.067,1.116,0;-.933,.616,0;-2,-1.2321,0;-2,-2.2321,0;-1.433,1.4821,0;-.567,1.9821,0;-3,-2.2321,0;-3,-1.2321,0;
Duplicates	ChEBI16111_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16111_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16111_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16111_t0.sdf