CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI37371 (12051)

Formula C₁₀H₂₀O₃

MW 188.27

InChIKey FYSSBMZUBSBFJL-XWKXFZRBNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 13

Number_Rings 0

Number_Bonds 32

Rotat_Bonds 10

Unbranched_Chain 7

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 2.54

logP 2.1825

PSA 57.53

MR 53.1176

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -179.81603

PM7_Total_Energy_ev -2385.7934

PM7_Electronic_Energy_ev -13345.07743

PM7_Dipole_Debye 3.3374

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.893

PM7_LUMO_Energy_ev 0.748

PM7_COSMO_Area_square_ang 257.74

PM7_COSMO_Volue_cubic_ang 260.04

PM7_Electron_Affinity_ev -0.748

PM7_Ionization_Energy_ev 10.893

PM7_Energy_Gap_ev 11.641

PM7_Global_Hardness_ev 5.8205

PM7_Global_Softness_ev 0.1718065458293961

PM7_Chemical_Potential_ev -5.0725

PM7_Electronigativity_ev 5.0725

PM7_Back_Donation_Energy_ev -1.455125

PM7_Electrophilicity_ev 2.210313224808865

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

SMILES C(=O)(CC(CCCCCCC)O)O

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

InChI 1/C10H20O3/c1-2-3-4-5-6-7-9(11)8-10(12)13/h9,11H,2-8H2,1H3,(H,12,13)/f/h12H

InChI_3D 1S/C10H20O3/c1-2-3-4-5-6-7-9(11)8-10(12)13/h9,11H,2-8H2,1H3,(H,12,13)/t9-/m0/s1

AuxInfo 1/1/N:2,4,5,6,7,8,9,3,10,1,13,11,12/E:(12,13)/F:2,4,5,6,7,8,9,3,10,1,13,12,11/rA:33cCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s4;s5;s6;s7;s8;s3s9;d1;s1;s10;s2;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s12;s13;/rC:;-4.5,-7.7942,0;-.5,-.866,0;-4,-6.9282,0;-3.5,-6.0622,0;-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;-4.067,-8.0442,0;-4.933,-7.5442,0;-4.75,-8.2272,0;-.067,-1.116,0;-.933,-.616,0;-4.433,-6.6782,0;-3.567,-7.1782,0;-3.933,-5.8122,0;-3.067,-6.3122,0;-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 ChEBI37371;ChEBI132983_s0;ChEBI171760

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037250-0000037499/ChEBI37371.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037250-0000037499/ChEBI37371.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037250-0000037499/ChEBI37371.sdf

Formula	C₁₀H₂₀O₃
MW	188.27
InChIKey	FYSSBMZUBSBFJL-XWKXFZRBNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	13
Number_Rings	0
Number_Bonds	32
Rotat_Bonds	10
Unbranched_Chain	7
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	2.54
logP	2.1825
PSA	57.53
MR	53.1176
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-179.81603
PM7_Total_Energy_ev	-2385.7934
PM7_Electronic_Energy_ev	-13345.07743
PM7_Dipole_Debye	3.3374
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.893
PM7_LUMO_Energy_ev	0.748
PM7_COSMO_Area_square_ang	257.74
PM7_COSMO_Volue_cubic_ang	260.04
PM7_Electron_Affinity_ev	-0.748
PM7_Ionization_Energy_ev	10.893
PM7_Energy_Gap_ev	11.641
PM7_Global_Hardness_ev	5.8205
PM7_Global_Softness_ev	0.1718065458293961
PM7_Chemical_Potential_ev	-5.0725
PM7_Electronigativity_ev	5.0725
PM7_Back_Donation_Energy_ev	-1.455125
PM7_Electrophilicity_ev	2.210313224808865
OPENEYE_Name	(3~{S})-3-hydroxydecanoic acid
SMILES	C(=O)(CC(CCCCCCC)O)O
Canonical_SMILES	CCCCCCC[C@@H](CC(=O)O)O
InChI	1/C10H20O3/c1-2-3-4-5-6-7-9(11)8-10(12)13/h9,11H,2-8H2,1H3,(H,12,13)/f/h12H
InChI_3D	1S/C10H20O3/c1-2-3-4-5-6-7-9(11)8-10(12)13/h9,11H,2-8H2,1H3,(H,12,13)/t9-/m0/s1
AuxInfo	1/1/N:2,4,5,6,7,8,9,3,10,1,13,11,12/E:(12,13)/F:2,4,5,6,7,8,9,3,10,1,13,12,11/rA:33cCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s4;s5;s6;s7;s8;s3s9;d1;s1;s10;s2;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s12;s13;/rC:;-4.5,-7.7942,0;-.5,-.866,0;-4,-6.9282,0;-3.5,-6.0622,0;-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;-4.067,-8.0442,0;-4.933,-7.5442,0;-4.75,-8.2272,0;-.067,-1.116,0;-.933,-.616,0;-4.433,-6.6782,0;-3.567,-7.1782,0;-3.933,-5.8122,0;-3.067,-6.3122,0;-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	ChEBI37371;ChEBI132983_s0;ChEBI171760
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037250-0000037499/ChEBI37371.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037250-0000037499/ChEBI37371.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037250-0000037499/ChEBI37371.sdf