CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179515 (95491)

Formula C₉H₁₆O₃

MW 172.22

InChIKey BMDUEIZQNLDNCI-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 -162.56728

PM7_Total_Energy_ev -2208.65905

PM7_Electronic_Energy_ev -11337.42782

PM7_Dipole_Debye 4.72143

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.079

PM7_LUMO_Energy_ev 0.761

PM7_COSMO_Area_square_ang 232.4

PM7_COSMO_Volue_cubic_ang 230.53

PM7_Electron_Affinity_ev -0.761

PM7_Ionization_Energy_ev 10.079

PM7_Energy_Gap_ev 10.84

PM7_Global_Hardness_ev 5.42

PM7_Global_Softness_ev 0.18450184501845018

PM7_Chemical_Potential_ev -4.659

PM7_Electronigativity_ev 4.659

PM7_Back_Donation_Energy_ev -1.355

PM7_Electrophilicity_ev 2.002424446494465

OPENEYE_Name 7-oxononanoic acid

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

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

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

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

AuxInfo 1/1/N:3,4,9,7,8,5,6,1,2,10,11,12/E:(11,12)/F:3,4,9,7,8,5,6,1,2,10,12,11/rA:28nCCCCCCCCCOOOHHHHHHHHHHHHHHHH/rB:;;s1s3;s1;s2;s5;s6;s7s8;d1;d2;s2;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s12;/rC:;-3,5.1962,0;-1,-1.7321,0;-.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;-2.5,6.0622,0;-4,5.1962,0;-1.433,-1.4821,0;-.567,-1.9821,0;-1.25,-2.1651,0;-.933,-.616,0;-.067,-1.116,0;-.933,.616,0;-.067,1.116,0;-2.067,4.5801,0;-2.933,4.0801,0;-1.433,1.4821,0;-.567,1.9821,0;-1.567,3.7141,0;-2.433,3.2141,0;-1.933,2.3481,0;-1.067,2.8481,0;-4.25,5.6292,0;

Duplicates ChEBI179515

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179515.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179515.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179515.sdf

Formula	C₉H₁₆O₃
MW	172.22
InChIKey	BMDUEIZQNLDNCI-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	-162.56728
PM7_Total_Energy_ev	-2208.65905
PM7_Electronic_Energy_ev	-11337.42782
PM7_Dipole_Debye	4.72143
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.079
PM7_LUMO_Energy_ev	0.761
PM7_COSMO_Area_square_ang	232.4
PM7_COSMO_Volue_cubic_ang	230.53
PM7_Electron_Affinity_ev	-0.761
PM7_Ionization_Energy_ev	10.079
PM7_Energy_Gap_ev	10.84
PM7_Global_Hardness_ev	5.42
PM7_Global_Softness_ev	0.18450184501845018
PM7_Chemical_Potential_ev	-4.659
PM7_Electronigativity_ev	4.659
PM7_Back_Donation_Energy_ev	-1.355
PM7_Electrophilicity_ev	2.002424446494465
OPENEYE_Name	7-oxononanoic acid
SMILES	C(=O)(CC)CCCCCC(=O)O
Canonical_SMILES	CCC(=O)CCCCCC(=O)O
InChI	1/C9H16O3/c1-2-8(10)6-4-3-5-7-9(11)12/h2-7H2,1H3,(H,11,12)/f/h11H
InChI_3D	1S/C9H16O3/c1-2-8(10)6-4-3-5-7-9(11)12/h2-7H2,1H3,(H,11,12)
AuxInfo	1/1/N:3,4,9,7,8,5,6,1,2,10,11,12/E:(11,12)/F:3,4,9,7,8,5,6,1,2,10,12,11/rA:28nCCCCCCCCCOOOHHHHHHHHHHHHHHHH/rB:;;s1s3;s1;s2;s5;s6;s7s8;d1;d2;s2;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s12;/rC:;-3,5.1962,0;-1,-1.7321,0;-.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;-2.5,6.0622,0;-4,5.1962,0;-1.433,-1.4821,0;-.567,-1.9821,0;-1.25,-2.1651,0;-.933,-.616,0;-.067,-1.116,0;-.933,.616,0;-.067,1.116,0;-2.067,4.5801,0;-2.933,4.0801,0;-1.433,1.4821,0;-.567,1.9821,0;-1.567,3.7141,0;-2.433,3.2141,0;-1.933,2.3481,0;-1.067,2.8481,0;-4.25,5.6292,0;
Duplicates	ChEBI179515
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179515.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179515.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179515.sdf