CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180038_s0 (95952)

Formula C₈H₁₆O₃

MW 160.21

InChIKey BUKOWKOPJSGGQK-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 -167.77617

PM7_Total_Energy_ev -2085.76058

PM7_Electronic_Energy_ev -10991.59313

PM7_Dipole_Debye 1.94483

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.538

PM7_LUMO_Energy_ev 0.704

PM7_COSMO_Area_square_ang 210.19

PM7_COSMO_Volue_cubic_ang 216.82

PM7_Electron_Affinity_ev -0.704

PM7_Ionization_Energy_ev 10.538

PM7_Energy_Gap_ev 11.242

PM7_Global_Hardness_ev 5.621

PM7_Global_Softness_ev 0.1779042874933286

PM7_Chemical_Potential_ev -4.917

PM7_Electronigativity_ev 4.917

PM7_Back_Donation_Energy_ev -1.40525

PM7_Electrophilicity_ev 2.150586105675147

OPENEYE_Name (6~{R})-6-hydroxyoctanoic acid

SMILES C(=O)(CCCCC(CC)O)O

Canonical_SMILES CC[C@H](CCCCC(=O)O)O

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

InChI_3D 1S/C8H16O3/c1-2-7(9)5-3-4-6-8(10)11/h7,9H,2-6H2,1H3,(H,10,11)/t7-/m1/s1

AuxInfo 1/1/N:2,4,6,5,7,3,8,1,11,9,10/E:(10,11)/F:2,4,6,5,7,3,8,1,11,10,9/rA:27cCCCCCCCCOOOHHHHHHHHHHHHHHHH/rB:;s1;s2;s3;s5;s6;s4s7;d1;s1;s8;s2;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s10;s11;/rC:;-3.5,-6.0622,0;-.5,-.866,0;-3,-5.1962,0;-1,-1.7321,0;-1.5,-2.5981,0;-2,-3.4641,0;-2.5,-4.3301,0;1,0,0;-.5,.866,0;-1.634,-4.8301,0;-3.933,-5.8122,0;-3.067,-6.3122,0;-3.75,-6.4952,0;-.933,-.616,0;-.067,-1.116,0;-2.567,-5.4462,0;-3.433,-4.9462,0;-1.433,-1.4821,0;-.567,-1.9821,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-2.933,-4.0801,0;-.25,1.299,0;-1.634,-5.3301,0;

Duplicates ChEBI180038_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180038_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180038_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180038_s0.sdf

Formula	C₈H₁₆O₃
MW	160.21
InChIKey	BUKOWKOPJSGGQK-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	-167.77617
PM7_Total_Energy_ev	-2085.76058
PM7_Electronic_Energy_ev	-10991.59313
PM7_Dipole_Debye	1.94483
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.538
PM7_LUMO_Energy_ev	0.704
PM7_COSMO_Area_square_ang	210.19
PM7_COSMO_Volue_cubic_ang	216.82
PM7_Electron_Affinity_ev	-0.704
PM7_Ionization_Energy_ev	10.538
PM7_Energy_Gap_ev	11.242
PM7_Global_Hardness_ev	5.621
PM7_Global_Softness_ev	0.1779042874933286
PM7_Chemical_Potential_ev	-4.917
PM7_Electronigativity_ev	4.917
PM7_Back_Donation_Energy_ev	-1.40525
PM7_Electrophilicity_ev	2.150586105675147
OPENEYE_Name	(6~{R})-6-hydroxyoctanoic acid
SMILES	C(=O)(CCCCC(CC)O)O
Canonical_SMILES	CC[C@H](CCCCC(=O)O)O
InChI	1/C8H16O3/c1-2-7(9)5-3-4-6-8(10)11/h7,9H,2-6H2,1H3,(H,10,11)/f/h10H
InChI_3D	1S/C8H16O3/c1-2-7(9)5-3-4-6-8(10)11/h7,9H,2-6H2,1H3,(H,10,11)/t7-/m1/s1
AuxInfo	1/1/N:2,4,6,5,7,3,8,1,11,9,10/E:(10,11)/F:2,4,6,5,7,3,8,1,11,10,9/rA:27cCCCCCCCCOOOHHHHHHHHHHHHHHHH/rB:;s1;s2;s3;s5;s6;s4s7;d1;s1;s8;s2;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s10;s11;/rC:;-3.5,-6.0622,0;-.5,-.866,0;-3,-5.1962,0;-1,-1.7321,0;-1.5,-2.5981,0;-2,-3.4641,0;-2.5,-4.3301,0;1,0,0;-.5,.866,0;-1.634,-4.8301,0;-3.933,-5.8122,0;-3.067,-6.3122,0;-3.75,-6.4952,0;-.933,-.616,0;-.067,-1.116,0;-2.567,-5.4462,0;-3.433,-4.9462,0;-1.433,-1.4821,0;-.567,-1.9821,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-2.933,-4.0801,0;-.25,1.299,0;-1.634,-5.3301,0;
Duplicates	ChEBI180038_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180038_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180038_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180038_s0.sdf