CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180040_s0 (95954)

Formula C₈H₁₆O₃

MW 160.21

InChIKey ZRNOVONGMRDZEL-KZFATGLANA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 11

Number_Rings 0

Number_Bonds 26

Rotat_Bonds 8

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 3

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.87

logP 1.4023

PSA 57.53

MR 43.5036

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -169.33927

PM7_Total_Energy_ev -2085.84704

PM7_Electronic_Energy_ev -10775.91643

PM7_Dipole_Debye 2.72213

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.729

PM7_LUMO_Energy_ev 0.861

PM7_COSMO_Area_square_ang 216.11

PM7_COSMO_Volue_cubic_ang 214.98

PM7_Electron_Affinity_ev -0.861

PM7_Ionization_Energy_ev 10.729

PM7_Energy_Gap_ev 11.59

PM7_Global_Hardness_ev 5.795

PM7_Global_Softness_ev 0.1725625539257981

PM7_Chemical_Potential_ev -4.934

PM7_Electronigativity_ev 4.934

PM7_Back_Donation_Energy_ev -1.44875

PM7_Electrophilicity_ev 2.100462122519413

OPENEYE_Name (4~{S})-4-hydroxyoctanoic acid

SMILES C(=O)(CCC(CCCC)O)O

Canonical_SMILES CCCC[C@@H](CCC(=O)O)O

InChI 1/C8H16O3/c1-2-3-4-7(9)5-6-8(10)11/h7,9H,2-6H2,1H3,(H,10,11)/f/h10H

InChI_3D 1S/C8H16O3/c1-2-3-4-7(9)5-6-8(10)11/h7,9H,2-6H2,1H3,(H,10,11)/t7-/m0/s1

AuxInfo 1/1/N:2,4,6,7,5,3,8,1,11,9,10/E:(10,11)/F:2,4,6,7,5,3,8,1,11,10,9/rA:27cCCCCCCCCOOOHHHHHHHHHHHHHHHH/rB:;s1;s2;s3;s4;s6;s5s7;d1;s1;s8;s2;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s10;s11;/rC:;-5.6962,2.134,0;-.5,-.866,0;-4.8301,1.634,0;-1.366,-.366,0;-3.9641,1.134,0;-3.0981,.634,0;-2.2321,.134,0;1,0,0;-.5,.866,0;-2.7321,-.7321,0;-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;-2.8481,1.067,0;-3.3481,.201,0;-1.9821,.567,0;-.25,1.299,0;-2.4821,-1.1651,0;

Duplicates ChEBI180040_s0;ChEBI180042

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180040_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180040_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180040_s0.sdf

Formula	C₈H₁₆O₃
MW	160.21
InChIKey	ZRNOVONGMRDZEL-KZFATGLANA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	11
Number_Rings	0
Number_Bonds	26
Rotat_Bonds	8
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	3
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.87
logP	1.4023
PSA	57.53
MR	43.5036
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-169.33927
PM7_Total_Energy_ev	-2085.84704
PM7_Electronic_Energy_ev	-10775.91643
PM7_Dipole_Debye	2.72213
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.729
PM7_LUMO_Energy_ev	0.861
PM7_COSMO_Area_square_ang	216.11
PM7_COSMO_Volue_cubic_ang	214.98
PM7_Electron_Affinity_ev	-0.861
PM7_Ionization_Energy_ev	10.729
PM7_Energy_Gap_ev	11.59
PM7_Global_Hardness_ev	5.795
PM7_Global_Softness_ev	0.1725625539257981
PM7_Chemical_Potential_ev	-4.934
PM7_Electronigativity_ev	4.934
PM7_Back_Donation_Energy_ev	-1.44875
PM7_Electrophilicity_ev	2.100462122519413
OPENEYE_Name	(4~{S})-4-hydroxyoctanoic acid
SMILES	C(=O)(CCC(CCCC)O)O
Canonical_SMILES	CCCC[C@@H](CCC(=O)O)O
InChI	1/C8H16O3/c1-2-3-4-7(9)5-6-8(10)11/h7,9H,2-6H2,1H3,(H,10,11)/f/h10H
InChI_3D	1S/C8H16O3/c1-2-3-4-7(9)5-6-8(10)11/h7,9H,2-6H2,1H3,(H,10,11)/t7-/m0/s1
AuxInfo	1/1/N:2,4,6,7,5,3,8,1,11,9,10/E:(10,11)/F:2,4,6,7,5,3,8,1,11,10,9/rA:27cCCCCCCCCOOOHHHHHHHHHHHHHHHH/rB:;s1;s2;s3;s4;s6;s5s7;d1;s1;s8;s2;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s10;s11;/rC:;-5.6962,2.134,0;-.5,-.866,0;-4.8301,1.634,0;-1.366,-.366,0;-3.9641,1.134,0;-3.0981,.634,0;-2.2321,.134,0;1,0,0;-.5,.866,0;-2.7321,-.7321,0;-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;-2.8481,1.067,0;-3.3481,.201,0;-1.9821,.567,0;-.25,1.299,0;-2.4821,-1.1651,0;
Duplicates	ChEBI180040_s0;ChEBI180042
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180040_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180040_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180040_s0.sdf