CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179514 (95490)

Formula C₉H₁₆O₃

MW 172.22

InChIKey PRDIIROHTWNJDB-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 5

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 0.98

logP 2.0006

PSA 54.37

MR 47.3488

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -163.20986

PM7_Total_Energy_ev -2208.68562

PM7_Electronic_Energy_ev -11414.96222

PM7_Dipole_Debye 1.63119

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.33

PM7_LUMO_Energy_ev 0.532

PM7_COSMO_Area_square_ang 231.73

PM7_COSMO_Volue_cubic_ang 230.07

PM7_Electron_Affinity_ev -0.532

PM7_Ionization_Energy_ev 10.33

PM7_Energy_Gap_ev 10.862

PM7_Global_Hardness_ev 5.431

PM7_Global_Softness_ev 0.18412815319462345

PM7_Chemical_Potential_ev -4.899

PM7_Electronigativity_ev 4.899

PM7_Back_Donation_Energy_ev -1.35775

PM7_Electrophilicity_ev 2.2095563432148775

OPENEYE_Name 4-oxononanoic acid

SMILES C(=O)(CCC(=O)O)CCCCC

Canonical_SMILES CCCCCC(=O)CCC(=O)O

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

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

AuxInfo 1/1/N:3,7,9,8,5,4,6,1,2,10,11,12/E:(11,12)/F:3,7,9,8,5,4,6,1,2,10,12,11/rA:28nCCCCCCCCCOOOHHHHHHHHHHHHHHHH/rB:;;s1;s1;s2s4;s3;s5;s7s8;d1;d2;s2;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s12;/rC:;-1.5,-2.5981,0;-2.5,4.3301,0;-.5,-.866,0;-.5,.866,0;-1,-1.7321,0;-2,3.4641,0;-1,1.7321,0;-1.5,2.5981,0;1,0,0;-2.5,-2.5981,0;-1,-3.4641,0;-2.933,4.0801,0;-2.067,4.5801,0;-2.75,4.7631,0;-.067,-1.116,0;-.933,-.616,0;-.933,.616,0;-.067,1.116,0;-1.433,-1.4821,0;-.567,-1.9821,0;-1.567,3.7141,0;-2.433,3.2141,0;-1.433,1.4821,0;-.567,1.9821,0;-1.067,2.8481,0;-1.933,2.3481,0;-1.25,-3.8971,0;

Duplicates ChEBI179514

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179514.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179514.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179514.sdf

Formula	C₉H₁₆O₃
MW	172.22
InChIKey	PRDIIROHTWNJDB-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	5
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	0.98
logP	2.0006
PSA	54.37
MR	47.3488
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-163.20986
PM7_Total_Energy_ev	-2208.68562
PM7_Electronic_Energy_ev	-11414.96222
PM7_Dipole_Debye	1.63119
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.33
PM7_LUMO_Energy_ev	0.532
PM7_COSMO_Area_square_ang	231.73
PM7_COSMO_Volue_cubic_ang	230.07
PM7_Electron_Affinity_ev	-0.532
PM7_Ionization_Energy_ev	10.33
PM7_Energy_Gap_ev	10.862
PM7_Global_Hardness_ev	5.431
PM7_Global_Softness_ev	0.18412815319462345
PM7_Chemical_Potential_ev	-4.899
PM7_Electronigativity_ev	4.899
PM7_Back_Donation_Energy_ev	-1.35775
PM7_Electrophilicity_ev	2.2095563432148775
OPENEYE_Name	4-oxononanoic acid
SMILES	C(=O)(CCC(=O)O)CCCCC
Canonical_SMILES	CCCCCC(=O)CCC(=O)O
InChI	1/C9H16O3/c1-2-3-4-5-8(10)6-7-9(11)12/h2-7H2,1H3,(H,11,12)/f/h11H
InChI_3D	1S/C9H16O3/c1-2-3-4-5-8(10)6-7-9(11)12/h2-7H2,1H3,(H,11,12)
AuxInfo	1/1/N:3,7,9,8,5,4,6,1,2,10,11,12/E:(11,12)/F:3,7,9,8,5,4,6,1,2,10,12,11/rA:28nCCCCCCCCCOOOHHHHHHHHHHHHHHHH/rB:;;s1;s1;s2s4;s3;s5;s7s8;d1;d2;s2;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s12;/rC:;-1.5,-2.5981,0;-2.5,4.3301,0;-.5,-.866,0;-.5,.866,0;-1,-1.7321,0;-2,3.4641,0;-1,1.7321,0;-1.5,2.5981,0;1,0,0;-2.5,-2.5981,0;-1,-3.4641,0;-2.933,4.0801,0;-2.067,4.5801,0;-2.75,4.7631,0;-.067,-1.116,0;-.933,-.616,0;-.933,.616,0;-.067,1.116,0;-1.433,-1.4821,0;-.567,-1.9821,0;-1.567,3.7141,0;-2.433,3.2141,0;-1.433,1.4821,0;-.567,1.9821,0;-1.067,2.8481,0;-1.933,2.3481,0;-1.25,-3.8971,0;
Duplicates	ChEBI179514
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179514.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179514.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179514.sdf