CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI37098_s0 (12009)

Formula C₈H₁₆O₃

MW 160.21

InChIKey NDPLAKGOSZHTPH-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 5

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 1.55

logP 1.4023

PSA 57.53

MR 43.5036

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -168.02438

PM7_Total_Energy_ev -2085.78909

PM7_Electronic_Energy_ev -10801.69403

PM7_Dipole_Debye 2.49376

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.724

PM7_LUMO_Energy_ev 0.822

PM7_COSMO_Area_square_ang 216.24

PM7_COSMO_Volue_cubic_ang 215.7

PM7_Electron_Affinity_ev -0.822

PM7_Ionization_Energy_ev 10.724

PM7_Energy_Gap_ev 11.546

PM7_Global_Hardness_ev 5.773

PM7_Global_Softness_ev 0.17322016282695304

PM7_Chemical_Potential_ev -4.951

PM7_Electronigativity_ev 4.951

PM7_Back_Donation_Energy_ev -1.44325

PM7_Electrophilicity_ev 2.1230210462497836

OPENEYE_Name (3~{S})-3-hydroxyoctanoic acid

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

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

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

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

AuxInfo 1/1/N:2,4,5,6,7,3,8,1,11,9,10/E:(10,11)/F:2,4,5,6,7,3,8,1,11,10,9/rA:27cCCCCCCCCOOOHHHHHHHHHHHHHHHH/rB:;s1;s2;s4;s5;s6;s3s7;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;-2.5,-4.3301,0;-2,-3.4641,0;-1.5,-2.5981,0;-1,-1.7321,0;1,0,0;-.5,.866,0;-.134,-2.2321,0;-3.067,-6.3122,0;-3.933,-5.8122,0;-3.75,-6.4952,0;-.067,-1.116,0;-.933,-.616,0;-3.433,-4.9462,0;-2.567,-5.4462,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-1.433,-1.4821,0;-.25,1.299,0;.299,-1.9821,0;

Duplicates ChEBI37098_s0;ChEBI37099;ChEBI37100

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037000-0000037249/ChEBI37098_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037000-0000037249/ChEBI37098_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037000-0000037249/ChEBI37098_s0.sdf

Formula	C₈H₁₆O₃
MW	160.21
InChIKey	NDPLAKGOSZHTPH-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	5
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	1.55
logP	1.4023
PSA	57.53
MR	43.5036
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-168.02438
PM7_Total_Energy_ev	-2085.78909
PM7_Electronic_Energy_ev	-10801.69403
PM7_Dipole_Debye	2.49376
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.724
PM7_LUMO_Energy_ev	0.822
PM7_COSMO_Area_square_ang	216.24
PM7_COSMO_Volue_cubic_ang	215.7
PM7_Electron_Affinity_ev	-0.822
PM7_Ionization_Energy_ev	10.724
PM7_Energy_Gap_ev	11.546
PM7_Global_Hardness_ev	5.773
PM7_Global_Softness_ev	0.17322016282695304
PM7_Chemical_Potential_ev	-4.951
PM7_Electronigativity_ev	4.951
PM7_Back_Donation_Energy_ev	-1.44325
PM7_Electrophilicity_ev	2.1230210462497836
OPENEYE_Name	(3~{S})-3-hydroxyoctanoic acid
SMILES	C(=O)(CC(CCCCC)O)O
Canonical_SMILES	CCCCC[C@@H](CC(=O)O)O
InChI	1/C8H16O3/c1-2-3-4-5-7(9)6-8(10)11/h7,9H,2-6H2,1H3,(H,10,11)/f/h10H
InChI_3D	1S/C8H16O3/c1-2-3-4-5-7(9)6-8(10)11/h7,9H,2-6H2,1H3,(H,10,11)/t7-/m0/s1
AuxInfo	1/1/N:2,4,5,6,7,3,8,1,11,9,10/E:(10,11)/F:2,4,5,6,7,3,8,1,11,10,9/rA:27cCCCCCCCCOOOHHHHHHHHHHHHHHHH/rB:;s1;s2;s4;s5;s6;s3s7;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;-2.5,-4.3301,0;-2,-3.4641,0;-1.5,-2.5981,0;-1,-1.7321,0;1,0,0;-.5,.866,0;-.134,-2.2321,0;-3.067,-6.3122,0;-3.933,-5.8122,0;-3.75,-6.4952,0;-.067,-1.116,0;-.933,-.616,0;-3.433,-4.9462,0;-2.567,-5.4462,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-1.433,-1.4821,0;-.25,1.299,0;.299,-1.9821,0;
Duplicates	ChEBI37098_s0;ChEBI37099;ChEBI37100
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037000-0000037249/ChEBI37098_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037000-0000037249/ChEBI37098_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037000-0000037249/ChEBI37098_s0.sdf