CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04519 (4825)

Formula C₈H₁₆O₂

MW 144.21

InChIKey WWZKQHOCKIZLMA-BGGKNDAXNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 26

Number_Heavy_Atoms 10

Number_Rings 0

Number_Bonds 25

Rotat_Bonds 7

Unbranched_Chain 7

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 2.23

logP 2.4315

PSA 37.3

MR 42.3418

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -128.72122

PM7_Total_Energy_ev -1790.59588

PM7_Electronic_Energy_ev -8914.91888

PM7_Dipole_Debye 1.90369

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -11.116

PM7_LUMO_Energy_ev 0.805

PM7_COSMO_Area_square_ang 209.97

PM7_COSMO_Volue_cubic_ang 204.31

PM7_Electron_Affinity_ev -0.805

PM7_Ionization_Energy_ev 11.116

PM7_Energy_Gap_ev 11.921

PM7_Global_Hardness_ev 5.9605

PM7_Global_Softness_ev 0.16777116013757234

PM7_Chemical_Potential_ev -5.1555

PM7_Electronigativity_ev 5.1555

PM7_Back_Donation_Energy_ev -1.490125

PM7_Electrophilicity_ev 2.229609953024075

OPENEYE_Name octanoic acid

SMILES C(=O)(CCCCCCC)O

Canonical_SMILES CCCCCCCC(=O)O

InChI 1/C8H16O2/c1-2-3-4-5-6-7-8(9)10/h2-7H2,1H3,(H,9,10)/f/h9H

InChI_3D 1S/C8H16O2/c1-2-3-4-5-6-7-8(9)10/h2-7H2,1H3,(H,9,10)

AuxInfo 1/1/N:2,4,6,8,7,5,3,1,9,10/E:(9,10)/F:2,4,6,8,7,5,3,1,10,9/rA:26nCCCCCCCCOOHHHHHHHHHHHHHHHH/rB:;s1;s2;s3;s4;s5;s6s7;d1;s1;s2;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;/rC:;-5.6962,2.134,0;-.5,-.866,0;-4.8301,1.634,0;-1.366,-.366,0;-3.9641,1.134,0;-2.2321,.134,0;-3.0981,.634,0;1,0,0;-.5,.866,0;-5.9462,1.701,0;-5.4462,2.567,0;-6.1292,2.384,0;-.75,-1.299,0;-.067,-1.116,0;-4.5801,2.067,0;-5.0801,1.201,0;-1.616,-.799,0;-1.116,.067,0;-3.7141,1.567,0;-4.2141,.701,0;-2.4821,-.299,0;-1.9821,.567,0;-2.8481,1.067,0;-3.3481,.201,0;-.25,1.299,0;

Duplicates DB04519

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04519.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04519.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04519.sdf

Formula	C₈H₁₆O₂
MW	144.21
InChIKey	WWZKQHOCKIZLMA-BGGKNDAXNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	26
Number_Heavy_Atoms	10
Number_Rings	0
Number_Bonds	25
Rotat_Bonds	7
Unbranched_Chain	7
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	2.23
logP	2.4315
PSA	37.3
MR	42.3418
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-128.72122
PM7_Total_Energy_ev	-1790.59588
PM7_Electronic_Energy_ev	-8914.91888
PM7_Dipole_Debye	1.90369
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-11.116
PM7_LUMO_Energy_ev	0.805
PM7_COSMO_Area_square_ang	209.97
PM7_COSMO_Volue_cubic_ang	204.31
PM7_Electron_Affinity_ev	-0.805
PM7_Ionization_Energy_ev	11.116
PM7_Energy_Gap_ev	11.921
PM7_Global_Hardness_ev	5.9605
PM7_Global_Softness_ev	0.16777116013757234
PM7_Chemical_Potential_ev	-5.1555
PM7_Electronigativity_ev	5.1555
PM7_Back_Donation_Energy_ev	-1.490125
PM7_Electrophilicity_ev	2.229609953024075
OPENEYE_Name	octanoic acid
SMILES	C(=O)(CCCCCCC)O
Canonical_SMILES	CCCCCCCC(=O)O
InChI	1/C8H16O2/c1-2-3-4-5-6-7-8(9)10/h2-7H2,1H3,(H,9,10)/f/h9H
InChI_3D	1S/C8H16O2/c1-2-3-4-5-6-7-8(9)10/h2-7H2,1H3,(H,9,10)
AuxInfo	1/1/N:2,4,6,8,7,5,3,1,9,10/E:(9,10)/F:2,4,6,8,7,5,3,1,10,9/rA:26nCCCCCCCCOOHHHHHHHHHHHHHHHH/rB:;s1;s2;s3;s4;s5;s6s7;d1;s1;s2;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;/rC:;-5.6962,2.134,0;-.5,-.866,0;-4.8301,1.634,0;-1.366,-.366,0;-3.9641,1.134,0;-2.2321,.134,0;-3.0981,.634,0;1,0,0;-.5,.866,0;-5.9462,1.701,0;-5.4462,2.567,0;-6.1292,2.384,0;-.75,-1.299,0;-.067,-1.116,0;-4.5801,2.067,0;-5.0801,1.201,0;-1.616,-.799,0;-1.116,.067,0;-3.7141,1.567,0;-4.2141,.701,0;-2.4821,-.299,0;-1.9821,.567,0;-2.8481,1.067,0;-3.3481,.201,0;-.25,1.299,0;
Duplicates	DB04519
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04519.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04519.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04519.sdf