CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179519_t0 (95495)

Formula C₉H₁₆O₃

MW 172.22

InChIKey KWMWMKVIKIREFA-WXRBYKJCNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 12

Number_Rings 0

Number_Bonds 27

Rotat_Bonds 8

Unbranched_Chain 6

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.73

logP 2.0006

PSA 54.37

MR 47.3488

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -160.98824

PM7_Total_Energy_ev -2208.58285

PM7_Electronic_Energy_ev -11538.65056

PM7_Dipole_Debye 3.06313

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.484

PM7_LUMO_Energy_ev 0.29

PM7_COSMO_Area_square_ang 231.56

PM7_COSMO_Volue_cubic_ang 230.35

PM7_Electron_Affinity_ev -0.29

PM7_Ionization_Energy_ev 10.484

PM7_Energy_Gap_ev 10.774

PM7_Global_Hardness_ev 5.387

PM7_Global_Softness_ev 0.18563207722294411

PM7_Chemical_Potential_ev -5.097

PM7_Electronigativity_ev 5.097

PM7_Back_Donation_Energy_ev -1.34675

PM7_Electrophilicity_ev 2.4113058288472247

OPENEYE_Name 3-oxononanoic acid

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

Canonical_SMILES CCCCCCC(=O)CC(=O)O

InChI 1/C9H16O3/c1-2-3-4-5-6-8(10)7-9(11)12/h2-7H2,1H3,(H,11,12)/f/h11H

InChI_3D 1S/C9H16O3/c1-2-3-4-5-6-8(10)7-9(11)12/h2-7H2,1H3,(H,11,12)

AuxInfo 1/1/N:3,6,8,9,7,5,4,1,2,10,11,12/E:(11,12)/F:3,6,8,9,7,5,4,1,2,10,12,11/rA:28nCCCCCCCCCOOOHHHHHHHHHHHHHHHH/rB:;;s1s2;s1;s3;s5;s6;s7s8;d1;d2;s2;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s12;/rC:;-1,-1.7321,0;-3,5.1962,0;-.5,-.866,0;-.5,.866,0;-2.5,4.3301,0;-1,1.7321,0;-2,3.4641,0;-1.5,2.5981,0;1,0,0;-2,-1.7321,0;-.5,-2.5981,0;-2.567,5.4462,0;-3.433,4.9462,0;-3.25,5.6292,0;-.067,-1.116,0;-.933,-.616,0;-.933,.616,0;-.067,1.116,0;-2.933,4.0801,0;-2.067,4.5801,0;-.567,1.9821,0;-1.433,1.4821,0;-2.433,3.2141,0;-1.567,3.7141,0;-1.067,2.8481,0;-1.933,2.3481,0;-.75,-3.0311,0;

Duplicates ChEBI179519_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179519_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179519_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179519_t0.sdf

Formula	C₉H₁₆O₃
MW	172.22
InChIKey	KWMWMKVIKIREFA-WXRBYKJCNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	12
Number_Rings	0
Number_Bonds	27
Rotat_Bonds	8
Unbranched_Chain	6
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.73
logP	2.0006
PSA	54.37
MR	47.3488
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-160.98824
PM7_Total_Energy_ev	-2208.58285
PM7_Electronic_Energy_ev	-11538.65056
PM7_Dipole_Debye	3.06313
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.484
PM7_LUMO_Energy_ev	0.29
PM7_COSMO_Area_square_ang	231.56
PM7_COSMO_Volue_cubic_ang	230.35
PM7_Electron_Affinity_ev	-0.29
PM7_Ionization_Energy_ev	10.484
PM7_Energy_Gap_ev	10.774
PM7_Global_Hardness_ev	5.387
PM7_Global_Softness_ev	0.18563207722294411
PM7_Chemical_Potential_ev	-5.097
PM7_Electronigativity_ev	5.097
PM7_Back_Donation_Energy_ev	-1.34675
PM7_Electrophilicity_ev	2.4113058288472247
OPENEYE_Name	3-oxononanoic acid
SMILES	C(=O)(CC(=O)O)CCCCCC
Canonical_SMILES	CCCCCCC(=O)CC(=O)O
InChI	1/C9H16O3/c1-2-3-4-5-6-8(10)7-9(11)12/h2-7H2,1H3,(H,11,12)/f/h11H
InChI_3D	1S/C9H16O3/c1-2-3-4-5-6-8(10)7-9(11)12/h2-7H2,1H3,(H,11,12)
AuxInfo	1/1/N:3,6,8,9,7,5,4,1,2,10,11,12/E:(11,12)/F:3,6,8,9,7,5,4,1,2,10,12,11/rA:28nCCCCCCCCCOOOHHHHHHHHHHHHHHHH/rB:;;s1s2;s1;s3;s5;s6;s7s8;d1;d2;s2;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s12;/rC:;-1,-1.7321,0;-3,5.1962,0;-.5,-.866,0;-.5,.866,0;-2.5,4.3301,0;-1,1.7321,0;-2,3.4641,0;-1.5,2.5981,0;1,0,0;-2,-1.7321,0;-.5,-2.5981,0;-2.567,5.4462,0;-3.433,4.9462,0;-3.25,5.6292,0;-.067,-1.116,0;-.933,-.616,0;-.933,.616,0;-.067,1.116,0;-2.933,4.0801,0;-2.067,4.5801,0;-.567,1.9821,0;-1.433,1.4821,0;-2.433,3.2141,0;-1.567,3.7141,0;-1.067,2.8481,0;-1.933,2.3481,0;-.75,-3.0311,0;
Duplicates	ChEBI179519_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179519_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179519_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179519_t0.sdf