CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI195462_s0 (108533)

Formula C₁₄H₂₇O₄

MW 259.36

InChIKey PJTQTNZBNHYGTL-SEZKJCILNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 46

Number_Heavy_Atoms 18

Number_Rings 0

Number_Bonds 45

Rotat_Bonds 15

Unbranched_Chain 5

Chiral_Centers 2

ONatoms 4

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.19

logP 2.7137

PSA 77.76

MR 73.5074

ABS 0.56

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -266.82858

PM7_Total_Energy_ev -3268.70775

PM7_Electronic_Energy_ev -20951.43604

PM7_Dipole_Debye 35.35282

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.398

PM7_LUMO_Energy_ev 4.256

PM7_COSMO_Area_square_ang 340.26

PM7_COSMO_Volue_cubic_ang 355.4

PM7_Electron_Affinity_ev -4.256

PM7_Ionization_Energy_ev 4.398

PM7_Energy_Gap_ev 8.654

PM7_Global_Hardness_ev 4.327

PM7_Global_Softness_ev 0.23110700254217703

PM7_Chemical_Potential_ev -0.071

PM7_Electronigativity_ev 0.071

PM7_Back_Donation_Energy_ev -1.08175

PM7_Electrophilicity_ev 0.0005825051999075572

OPENEYE_Name (7~{S},11~{R})-7,11-dihydroxytetradecanoate

SMILES C(=O)(CCCCCC(CCCC(CCC)O)O)[O-]

Canonical_SMILES CCC[C@H](CCC[C@H](CCCCCC(=O)O)O)O

InChI 1/C14H28O4/c1-2-7-12(15)9-6-10-13(16)8-4-3-5-11-14(17)18/h12-13,15-16H,2-11H2,1H3,(H,17,18)/p-1/fC14H27O4/q-1

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

AuxInfo 1/1/N:2,4,6,7,5,8,9,10,11,12,3,13,14,1,17,18,15,16/E:(17,18)/F:m/E:m/rA:45cCCCCCCCCCCCCCCO-OOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s3;s5;s6;;s4;s7;s8;s8;s9s11;s10s12;s1;d1;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;s17;s18;/rC:;-6.5,-11.2583,0;-.5,-.866,0;-6,-10.3923,0;-1,-1.7321,0;-1.5,-2.5981,0;-2,-3.4641,0;-4,-6.9282,0;-5.5,-9.5263,0;-2.5,-4.3301,0;-4.5,-7.7942,0;-3.5,-6.0622,0;-5,-8.6603,0;-3,-5.1962,0;-.5,.866,0;1,0,0;-4.134,-9.1603,0;-3.866,-4.6962,0;-6.933,-11.0083,0;-6.067,-11.5083,0;-6.75,-11.6913,0;-.933,-.616,0;-.067,-1.116,0;-5.567,-10.6423,0;-6.433,-10.1423,0;-1.433,-1.4821,0;-.567,-1.9821,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-3.567,-7.1782,0;-4.433,-6.6782,0;-5.067,-9.7763,0;-5.933,-9.2763,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-4.933,-7.5442,0;-4.067,-8.0442,0;-3.067,-6.3122,0;-3.933,-5.8122,0;-5.433,-8.4103,0;-2.567,-5.4462,0;-4.134,-9.6603,0;-3.866,-4.1962,0;

Duplicates ChEBI195462_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195462_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195462_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195462_s0.sdf

Formula	C₁₄H₂₇O₄
MW	259.36
InChIKey	PJTQTNZBNHYGTL-SEZKJCILNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	46
Number_Heavy_Atoms	18
Number_Rings	0
Number_Bonds	45
Rotat_Bonds	15
Unbranched_Chain	5
Chiral_Centers	2
ONatoms	4
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.19
logP	2.7137
PSA	77.76
MR	73.5074
ABS	0.56
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-266.82858
PM7_Total_Energy_ev	-3268.70775
PM7_Electronic_Energy_ev	-20951.43604
PM7_Dipole_Debye	35.35282
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.398
PM7_LUMO_Energy_ev	4.256
PM7_COSMO_Area_square_ang	340.26
PM7_COSMO_Volue_cubic_ang	355.4
PM7_Electron_Affinity_ev	-4.256
PM7_Ionization_Energy_ev	4.398
PM7_Energy_Gap_ev	8.654
PM7_Global_Hardness_ev	4.327
PM7_Global_Softness_ev	0.23110700254217703
PM7_Chemical_Potential_ev	-0.071
PM7_Electronigativity_ev	0.071
PM7_Back_Donation_Energy_ev	-1.08175
PM7_Electrophilicity_ev	0.0005825051999075572
OPENEYE_Name	(7~{S},11~{R})-7,11-dihydroxytetradecanoate
SMILES	C(=O)(CCCCCC(CCCC(CCC)O)O)[O-]
Canonical_SMILES	CCC[C@H](CCC[C@H](CCCCCC(=O)O)O)O
InChI	1/C14H28O4/c1-2-7-12(15)9-6-10-13(16)8-4-3-5-11-14(17)18/h12-13,15-16H,2-11H2,1H3,(H,17,18)/p-1/fC14H27O4/q-1
InChI_3D	1S/C14H28O4/c1-2-7-12(15)9-6-10-13(16)8-4-3-5-11-14(17)18/h12-13,15-16H,2-11H2,1H3,(H,17,18)/t12-,13+/m1/s1
AuxInfo	1/1/N:2,4,6,7,5,8,9,10,11,12,3,13,14,1,17,18,15,16/E:(17,18)/F:m/E:m/rA:45cCCCCCCCCCCCCCCO-OOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s3;s5;s6;;s4;s7;s8;s8;s9s11;s10s12;s1;d1;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;s17;s18;/rC:;-6.5,-11.2583,0;-.5,-.866,0;-6,-10.3923,0;-1,-1.7321,0;-1.5,-2.5981,0;-2,-3.4641,0;-4,-6.9282,0;-5.5,-9.5263,0;-2.5,-4.3301,0;-4.5,-7.7942,0;-3.5,-6.0622,0;-5,-8.6603,0;-3,-5.1962,0;-.5,.866,0;1,0,0;-4.134,-9.1603,0;-3.866,-4.6962,0;-6.933,-11.0083,0;-6.067,-11.5083,0;-6.75,-11.6913,0;-.933,-.616,0;-.067,-1.116,0;-5.567,-10.6423,0;-6.433,-10.1423,0;-1.433,-1.4821,0;-.567,-1.9821,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-3.567,-7.1782,0;-4.433,-6.6782,0;-5.067,-9.7763,0;-5.933,-9.2763,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-4.933,-7.5442,0;-4.067,-8.0442,0;-3.067,-6.3122,0;-3.933,-5.8122,0;-5.433,-8.4103,0;-2.567,-5.4462,0;-4.134,-9.6603,0;-3.866,-4.1962,0;
Duplicates	ChEBI195462_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195462_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195462_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195250-0000195499/ChEBI195462_s0.sdf