CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187431_s0 (101854)

Formula C₁₄H₂₈O₄

MW 260.37

InChIKey AVKYODWULTZQPQ-HCKMINDGNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 18

Number_Rings 0

Number_Bonds 45

Rotat_Bonds 15

Unbranched_Chain 7

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 3.16

logP 2.7137

PSA 77.76

MR 73.5074

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -241.07279

PM7_Total_Energy_ev -3280.89106

PM7_Electronic_Energy_ev -21046.64162

PM7_Dipole_Debye 3.89977

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.45

PM7_LUMO_Energy_ev 0.502

PM7_COSMO_Area_square_ang 342.47

PM7_COSMO_Volue_cubic_ang 357.27

PM7_Electron_Affinity_ev -0.502

PM7_Ionization_Energy_ev 10.45

PM7_Energy_Gap_ev 10.952

PM7_Global_Hardness_ev 5.476

PM7_Global_Softness_ev 0.18261504747991233

PM7_Chemical_Potential_ev -4.974

PM7_Electronigativity_ev 4.974

PM7_Back_Donation_Energy_ev -1.369

PM7_Electrophilicity_ev 2.2590098612125638

OPENEYE_Name (3~{R},11~{R})-3,11-dihydroxytetradecanoic acid

SMILES C(=O)(CC(CCCCCCCC(CCC)O)O)O

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

InChI 1/C14H28O4/c1-2-8-12(15)9-6-4-3-5-7-10-13(16)11-14(17)18/h12-13,15-16H,2-11H2,1H3,(H,17,18)/f/h17H

InChI_3D 1S/C14H28O4/c1-2-8-12(15)9-6-4-3-5-7-10-13(16)11-14(17)18/h12-13,15-16H,2-11H2,1H3,(H,17,18)/t12-,13-/m1/s1

AuxInfo 1/1/N:2,4,5,7,6,9,8,10,12,11,3,14,13,1,18,17,15,16/E:(17,18)/F:2,4,5,7,6,9,8,10,12,11,3,14,13,1,18,17,16,15/rA:46cCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;;s5;s5;s6;s7;s4;s8;s9;s3s11;s10s12;d1;s1;s13;s14;s2;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s16;s17;s18;/rC:;-6.5,-11.2583,0;-.5,-.866,0;-6,-10.3923,0;-3,-5.1962,0;-2.5,-4.3301,0;-3.5,-6.0622,0;-2,-3.4641,0;-4,-6.9282,0;-5.5,-9.5263,0;-1.5,-2.5981,0;-4.5,-7.7942,0;-1,-1.7321,0;-5,-8.6603,0;1,0,0;-.5,.866,0;-.134,-2.2321,0;-4.134,-9.1603,0;-6.933,-11.0083,0;-6.067,-11.5083,0;-6.75,-11.6913,0;-.067,-1.116,0;-.933,-.616,0;-5.567,-10.6423,0;-6.433,-10.1423,0;-3.433,-4.9462,0;-2.567,-5.4462,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-3.933,-5.8122,0;-3.067,-6.3122,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-4.433,-6.6782,0;-3.567,-7.1782,0;-5.067,-9.7763,0;-5.933,-9.2763,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-4.933,-7.5442,0;-4.067,-8.0442,0;-1.433,-1.4821,0;-5.433,-8.4103,0;-.25,1.299,0;.299,-1.9821,0;-4.134,-9.6603,0;

Duplicates ChEBI187431_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187431_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187431_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187431_s0.sdf

Formula	C₁₄H₂₈O₄
MW	260.37
InChIKey	AVKYODWULTZQPQ-HCKMINDGNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	18
Number_Rings	0
Number_Bonds	45
Rotat_Bonds	15
Unbranched_Chain	7
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	3.16
logP	2.7137
PSA	77.76
MR	73.5074
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-241.07279
PM7_Total_Energy_ev	-3280.89106
PM7_Electronic_Energy_ev	-21046.64162
PM7_Dipole_Debye	3.89977
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.45
PM7_LUMO_Energy_ev	0.502
PM7_COSMO_Area_square_ang	342.47
PM7_COSMO_Volue_cubic_ang	357.27
PM7_Electron_Affinity_ev	-0.502
PM7_Ionization_Energy_ev	10.45
PM7_Energy_Gap_ev	10.952
PM7_Global_Hardness_ev	5.476
PM7_Global_Softness_ev	0.18261504747991233
PM7_Chemical_Potential_ev	-4.974
PM7_Electronigativity_ev	4.974
PM7_Back_Donation_Energy_ev	-1.369
PM7_Electrophilicity_ev	2.2590098612125638
OPENEYE_Name	(3~{R},11~{R})-3,11-dihydroxytetradecanoic acid
SMILES	C(=O)(CC(CCCCCCCC(CCC)O)O)O
Canonical_SMILES	CCC[C@H](CCCCCCC[C@H](CC(=O)O)O)O
InChI	1/C14H28O4/c1-2-8-12(15)9-6-4-3-5-7-10-13(16)11-14(17)18/h12-13,15-16H,2-11H2,1H3,(H,17,18)/f/h17H
InChI_3D	1S/C14H28O4/c1-2-8-12(15)9-6-4-3-5-7-10-13(16)11-14(17)18/h12-13,15-16H,2-11H2,1H3,(H,17,18)/t12-,13-/m1/s1
AuxInfo	1/1/N:2,4,5,7,6,9,8,10,12,11,3,14,13,1,18,17,15,16/E:(17,18)/F:2,4,5,7,6,9,8,10,12,11,3,14,13,1,18,17,16,15/rA:46cCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;;s5;s5;s6;s7;s4;s8;s9;s3s11;s10s12;d1;s1;s13;s14;s2;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s16;s17;s18;/rC:;-6.5,-11.2583,0;-.5,-.866,0;-6,-10.3923,0;-3,-5.1962,0;-2.5,-4.3301,0;-3.5,-6.0622,0;-2,-3.4641,0;-4,-6.9282,0;-5.5,-9.5263,0;-1.5,-2.5981,0;-4.5,-7.7942,0;-1,-1.7321,0;-5,-8.6603,0;1,0,0;-.5,.866,0;-.134,-2.2321,0;-4.134,-9.1603,0;-6.933,-11.0083,0;-6.067,-11.5083,0;-6.75,-11.6913,0;-.067,-1.116,0;-.933,-.616,0;-5.567,-10.6423,0;-6.433,-10.1423,0;-3.433,-4.9462,0;-2.567,-5.4462,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-3.933,-5.8122,0;-3.067,-6.3122,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-4.433,-6.6782,0;-3.567,-7.1782,0;-5.067,-9.7763,0;-5.933,-9.2763,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-4.933,-7.5442,0;-4.067,-8.0442,0;-1.433,-1.4821,0;-5.433,-8.4103,0;-.25,1.299,0;.299,-1.9821,0;-4.134,-9.6603,0;
Duplicates	ChEBI187431_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187431_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187431_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187431_s0.sdf