CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188669_s0 (102977)

Formula C₁₀H₂₀O₄

MW 204.27

InChIKey WQZRAWSNEARGPQ-NDKGDYFDNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 14

Number_Rings 0

Number_Bonds 33

Rotat_Bonds 11

Unbranched_Chain 5

Chiral_Centers 2

ONatoms 4

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.19

logP 1.1533

PSA 77.76

MR 54.2794

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -221.54353

PM7_Total_Energy_ev -2681.09097

PM7_Electronic_Energy_ev -15411.25127

PM7_Dipole_Debye 3.8381

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.678

PM7_LUMO_Energy_ev 0.817

PM7_COSMO_Area_square_ang 263.8

PM7_COSMO_Volue_cubic_ang 271.25

PM7_Electron_Affinity_ev -0.817

PM7_Ionization_Energy_ev 10.678

PM7_Energy_Gap_ev 11.495

PM7_Global_Hardness_ev 5.7475

PM7_Global_Softness_ev 0.17398869073510223

PM7_Chemical_Potential_ev -4.9305

PM7_Electronigativity_ev 4.9305

PM7_Back_Donation_Energy_ev -1.436875

PM7_Electrophilicity_ev 2.1148177685950413

OPENEYE_Name (3~{R},5~{S})-3,5-dihydroxydecanoic acid

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

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

InChI 1/C10H20O4/c1-2-3-4-5-8(11)6-9(12)7-10(13)14/h8-9,11-12H,2-7H2,1H3,(H,13,14)/f/h13H

InChI_3D 1S/C10H20O4/c1-2-3-4-5-8(11)6-9(12)7-10(13)14/h8-9,11-12H,2-7H2,1H3,(H,13,14)/t8-,9+/m0/s1

AuxInfo 1/1/N:2,4,5,6,7,8,3,10,9,1,14,13,11,12/E:(13,14)/F:2,4,5,6,7,8,3,10,9,1,14,13,12,11/rA:34cCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s4;s5;s6;;s3s8;s7s8;d1;s1;s9;s10;s2;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s12;s13;s14;/rC:;-7.4282,3.134,0;-.5,-.866,0;-6.5622,2.634,0;-5.6962,2.134,0;-4.8301,1.634,0;-3.9641,1.134,0;-2.2321,.134,0;-1.366,-.366,0;-3.0981,.634,0;1,0,0;-.5,.866,0;-1.866,-1.2321,0;-2.5981,1.5,0;-7.6782,2.701,0;-7.1782,3.567,0;-7.8612,3.384,0;-.75,-1.299,0;-.067,-1.116,0;-6.3122,3.067,0;-6.8122,2.201,0;-5.4462,2.567,0;-5.9462,1.701,0;-4.5801,2.067,0;-5.0801,1.201,0;-3.7141,1.567,0;-4.2141,.701,0;-2.4821,-.299,0;-1.9821,.567,0;-1.116,.067,0;-3.3481,.201,0;-.25,1.299,0;-1.616,-1.6651,0;-2.8481,1.933,0;

Duplicates ChEBI188669_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188669_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188669_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188669_s0.sdf

Formula	C₁₀H₂₀O₄
MW	204.27
InChIKey	WQZRAWSNEARGPQ-NDKGDYFDNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	14
Number_Rings	0
Number_Bonds	33
Rotat_Bonds	11
Unbranched_Chain	5
Chiral_Centers	2
ONatoms	4
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.19
logP	1.1533
PSA	77.76
MR	54.2794
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-221.54353
PM7_Total_Energy_ev	-2681.09097
PM7_Electronic_Energy_ev	-15411.25127
PM7_Dipole_Debye	3.8381
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.678
PM7_LUMO_Energy_ev	0.817
PM7_COSMO_Area_square_ang	263.8
PM7_COSMO_Volue_cubic_ang	271.25
PM7_Electron_Affinity_ev	-0.817
PM7_Ionization_Energy_ev	10.678
PM7_Energy_Gap_ev	11.495
PM7_Global_Hardness_ev	5.7475
PM7_Global_Softness_ev	0.17398869073510223
PM7_Chemical_Potential_ev	-4.9305
PM7_Electronigativity_ev	4.9305
PM7_Back_Donation_Energy_ev	-1.436875
PM7_Electrophilicity_ev	2.1148177685950413
OPENEYE_Name	(3~{R},5~{S})-3,5-dihydroxydecanoic acid
SMILES	C(=O)(CC(CC(CCCCC)O)O)O
Canonical_SMILES	CCCCC[C@@H](C[C@H](CC(=O)O)O)O
InChI	1/C10H20O4/c1-2-3-4-5-8(11)6-9(12)7-10(13)14/h8-9,11-12H,2-7H2,1H3,(H,13,14)/f/h13H
InChI_3D	1S/C10H20O4/c1-2-3-4-5-8(11)6-9(12)7-10(13)14/h8-9,11-12H,2-7H2,1H3,(H,13,14)/t8-,9+/m0/s1
AuxInfo	1/1/N:2,4,5,6,7,8,3,10,9,1,14,13,11,12/E:(13,14)/F:2,4,5,6,7,8,3,10,9,1,14,13,12,11/rA:34cCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s4;s5;s6;;s3s8;s7s8;d1;s1;s9;s10;s2;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s12;s13;s14;/rC:;-7.4282,3.134,0;-.5,-.866,0;-6.5622,2.634,0;-5.6962,2.134,0;-4.8301,1.634,0;-3.9641,1.134,0;-2.2321,.134,0;-1.366,-.366,0;-3.0981,.634,0;1,0,0;-.5,.866,0;-1.866,-1.2321,0;-2.5981,1.5,0;-7.6782,2.701,0;-7.1782,3.567,0;-7.8612,3.384,0;-.75,-1.299,0;-.067,-1.116,0;-6.3122,3.067,0;-6.8122,2.201,0;-5.4462,2.567,0;-5.9462,1.701,0;-4.5801,2.067,0;-5.0801,1.201,0;-3.7141,1.567,0;-4.2141,.701,0;-2.4821,-.299,0;-1.9821,.567,0;-1.116,.067,0;-3.3481,.201,0;-.25,1.299,0;-1.616,-1.6651,0;-2.8481,1.933,0;
Duplicates	ChEBI188669_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188669_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188669_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188669_s0.sdf