CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI17409 (6356)

Formula C₁₀H₂₀O₃

MW 188.27

InChIKey YJCJVMMDTBEITC-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 11

Unbranched_Chain 10

Chiral_Centers 0

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 1.82

logP 2.1841

PSA 57.53

MR 53.1176

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -175.76599

PM7_Total_Energy_ev -2385.62964

PM7_Electronic_Energy_ev -12864.65555

PM7_Dipole_Debye 3.50188

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.579

PM7_LUMO_Energy_ev 0.775

PM7_COSMO_Area_square_ang 261.72

PM7_COSMO_Volue_cubic_ang 260.38

PM7_Electron_Affinity_ev -0.775

PM7_Ionization_Energy_ev 10.579

PM7_Energy_Gap_ev 11.354

PM7_Global_Hardness_ev 5.677

PM7_Global_Softness_ev 0.17614937466971992

PM7_Chemical_Potential_ev -4.902

PM7_Electronigativity_ev 4.902

PM7_Back_Donation_Energy_ev -1.41925

PM7_Electrophilicity_ev 2.1163998590805004

OPENEYE_Name 10-hydroxydecanoic acid

SMILES C(=O)(CCCCCCCCCO)O

Canonical_SMILES OCCCCCCCCCC(=O)O

InChI 1/C10H20O3/c11-9-7-5-3-1-2-4-6-8-10(12)13/h11H,1-9H2,(H,12,13)/f/h12H

InChI_3D 1S/C10H20O3/c11-9-7-5-3-1-2-4-6-8-10(12)13/h11H,1-9H2,(H,12,13)

AuxInfo 1/1/N:6,5,7,4,8,3,9,2,10,1,13,11,12/E:(12,13)/F:6,5,7,4,8,3,9,2,10,1,13,12,11/rA:33nCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;s5;s6;s7;s8;s9;d1;s1;s10;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s13;/rC:;-.5,-.866,0;-1,-1.7321,0;-1.5,-2.5981,0;-2,-3.4641,0;-2.5,-4.3301,0;-3,-5.1962,0;-3.5,-6.0622,0;-4,-6.9282,0;-4.5,-7.7942,0;1,0,0;-.5,.866,0;-5,-8.6603,0;-.067,-1.116,0;-.933,-.616,0;-.567,-1.9821,0;-1.433,-1.4821,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-2.067,-4.5801,0;-2.933,-4.0801,0;-2.567,-5.4462,0;-3.433,-4.9462,0;-3.067,-6.3122,0;-3.933,-5.8122,0;-3.567,-7.1782,0;-4.433,-6.6782,0;-4.067,-8.0442,0;-4.933,-7.5442,0;-.25,1.299,0;-4.75,-9.0933,0;

Duplicates ChEBI17409

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17409.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17409.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17409.sdf

Formula	C₁₀H₂₀O₃
MW	188.27
InChIKey	YJCJVMMDTBEITC-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	11
Unbranched_Chain	10
Chiral_Centers	0
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	1.82
logP	2.1841
PSA	57.53
MR	53.1176
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-175.76599
PM7_Total_Energy_ev	-2385.62964
PM7_Electronic_Energy_ev	-12864.65555
PM7_Dipole_Debye	3.50188
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.579
PM7_LUMO_Energy_ev	0.775
PM7_COSMO_Area_square_ang	261.72
PM7_COSMO_Volue_cubic_ang	260.38
PM7_Electron_Affinity_ev	-0.775
PM7_Ionization_Energy_ev	10.579
PM7_Energy_Gap_ev	11.354
PM7_Global_Hardness_ev	5.677
PM7_Global_Softness_ev	0.17614937466971992
PM7_Chemical_Potential_ev	-4.902
PM7_Electronigativity_ev	4.902
PM7_Back_Donation_Energy_ev	-1.41925
PM7_Electrophilicity_ev	2.1163998590805004
OPENEYE_Name	10-hydroxydecanoic acid
SMILES	C(=O)(CCCCCCCCCO)O
Canonical_SMILES	OCCCCCCCCCC(=O)O
InChI	1/C10H20O3/c11-9-7-5-3-1-2-4-6-8-10(12)13/h11H,1-9H2,(H,12,13)/f/h12H
InChI_3D	1S/C10H20O3/c11-9-7-5-3-1-2-4-6-8-10(12)13/h11H,1-9H2,(H,12,13)
AuxInfo	1/1/N:6,5,7,4,8,3,9,2,10,1,13,11,12/E:(12,13)/F:6,5,7,4,8,3,9,2,10,1,13,12,11/rA:33nCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;s5;s6;s7;s8;s9;d1;s1;s10;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s13;/rC:;-.5,-.866,0;-1,-1.7321,0;-1.5,-2.5981,0;-2,-3.4641,0;-2.5,-4.3301,0;-3,-5.1962,0;-3.5,-6.0622,0;-4,-6.9282,0;-4.5,-7.7942,0;1,0,0;-.5,.866,0;-5,-8.6603,0;-.067,-1.116,0;-.933,-.616,0;-.567,-1.9821,0;-1.433,-1.4821,0;-1.067,-2.8481,0;-1.933,-2.3481,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-2.067,-4.5801,0;-2.933,-4.0801,0;-2.567,-5.4462,0;-3.433,-4.9462,0;-3.067,-6.3122,0;-3.933,-5.8122,0;-3.567,-7.1782,0;-4.433,-6.6782,0;-4.067,-8.0442,0;-4.933,-7.5442,0;-.25,1.299,0;-4.75,-9.0933,0;
Duplicates	ChEBI17409
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17409.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17409.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17409.sdf