CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181913_s0 (97272)

Formula C₁₄H₂₆O₄

MW 258.36

InChIKey PVSIWGFKCZWYGE-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 18

Number_Rings 0

Number_Bonds 43

Rotat_Bonds 12

Unbranched_Chain 5

Chiral_Centers 2

ONatoms 4

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.1

logP 2.4761

PSA 63.6

MR 72.0588

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -217.1514

PM7_Total_Energy_ev -3253.21065

PM7_Electronic_Energy_ev -21111.09676

PM7_Dipole_Debye 2.44818

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.25

PM7_LUMO_Energy_ev 0.606

PM7_COSMO_Area_square_ang 330.09

PM7_COSMO_Volue_cubic_ang 350.31

PM7_Electron_Affinity_ev -0.606

PM7_Ionization_Energy_ev 10.25

PM7_Energy_Gap_ev 10.856

PM7_Global_Hardness_ev 5.428

PM7_Global_Softness_ev 0.18422991893883567

PM7_Chemical_Potential_ev -4.822

PM7_Electronigativity_ev 4.822

PM7_Back_Donation_Energy_ev -1.357

PM7_Electrophilicity_ev 2.141827929255711

OPENEYE_Name methyl (10~{R},11~{R})-11-hydroxy-10-methyl-4-oxo-dodecanoate

SMILES C(=O)(CCC(=O)OC)CCCCCC(C)C(C)O

Canonical_SMILES COC(=O)CCC(=O)CCCCC[C@H]([C@H](O)C)C

InChI 1/C14H26O4/c1-11(12(2)15)7-5-4-6-8-13(16)9-10-14(17)18-3/h11-12,15H,4-10H2,1-3H3

InChI_3D 1S/C14H26O4/c1-11(12(2)15)7-5-4-6-8-13(16)9-10-14(17)18-3/h11-12,15H,4-10H2,1-3H3/t11-,12-/m1/s1

AuxInfo 1/0/N:3,4,5,10,11,9,12,7,6,8,13,14,1,2,17,15,16,18/rA:44cCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s1;s2s6;s7;s9;s10;s11;s3s12;s4s13;d1;d2;s14;s2s5;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s17;/rC:;-1.5,-2.5981,0;-3.866,4.6962,0;-4,6.9282,0;-3,-3.4641,0;-.5,-.866,0;-.5,.866,0;-1,-1.7321,0;-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;1,0,0;-1,-3.4641,0;-2.634,6.5622,0;-2.5,-2.5981,0;-4.116,5.1292,0;-3.616,4.2631,0;-4.299,4.4462,0;-4.433,6.6782,0;-3.567,7.1782,0;-4.25,7.3612,0;-3.433,-3.2141,0;-2.567,-3.7141,0;-3.25,-3.8971,0;-.933,-.616,0;-.067,-1.116,0;-.933,.616,0;-.067,1.116,0;-.567,-1.9821,0;-1.433,-1.4821,0;-1.433,1.4821,0;-.567,1.9821,0;-1.933,2.3481,0;-1.067,2.8481,0;-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;-3.933,5.8122,0;-2.634,7.0622,0;

Duplicates ChEBI181913_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181913_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181913_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181913_s0.sdf

Formula	C₁₄H₂₆O₄
MW	258.36
InChIKey	PVSIWGFKCZWYGE-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	18
Number_Rings	0
Number_Bonds	43
Rotat_Bonds	12
Unbranched_Chain	5
Chiral_Centers	2
ONatoms	4
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.1
logP	2.4761
PSA	63.6
MR	72.0588
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-217.1514
PM7_Total_Energy_ev	-3253.21065
PM7_Electronic_Energy_ev	-21111.09676
PM7_Dipole_Debye	2.44818
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.25
PM7_LUMO_Energy_ev	0.606
PM7_COSMO_Area_square_ang	330.09
PM7_COSMO_Volue_cubic_ang	350.31
PM7_Electron_Affinity_ev	-0.606
PM7_Ionization_Energy_ev	10.25
PM7_Energy_Gap_ev	10.856
PM7_Global_Hardness_ev	5.428
PM7_Global_Softness_ev	0.18422991893883567
PM7_Chemical_Potential_ev	-4.822
PM7_Electronigativity_ev	4.822
PM7_Back_Donation_Energy_ev	-1.357
PM7_Electrophilicity_ev	2.141827929255711
OPENEYE_Name	methyl (10~{R},11~{R})-11-hydroxy-10-methyl-4-oxo-dodecanoate
SMILES	C(=O)(CCC(=O)OC)CCCCCC(C)C(C)O
Canonical_SMILES	COC(=O)CCC(=O)CCCCC[C@H]([C@H](O)C)C
InChI	1/C14H26O4/c1-11(12(2)15)7-5-4-6-8-13(16)9-10-14(17)18-3/h11-12,15H,4-10H2,1-3H3
InChI_3D	1S/C14H26O4/c1-11(12(2)15)7-5-4-6-8-13(16)9-10-14(17)18-3/h11-12,15H,4-10H2,1-3H3/t11-,12-/m1/s1
AuxInfo	1/0/N:3,4,5,10,11,9,12,7,6,8,13,14,1,2,17,15,16,18/rA:44cCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s1;s2s6;s7;s9;s10;s11;s3s12;s4s13;d1;d2;s14;s2s5;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s17;/rC:;-1.5,-2.5981,0;-3.866,4.6962,0;-4,6.9282,0;-3,-3.4641,0;-.5,-.866,0;-.5,.866,0;-1,-1.7321,0;-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;1,0,0;-1,-3.4641,0;-2.634,6.5622,0;-2.5,-2.5981,0;-4.116,5.1292,0;-3.616,4.2631,0;-4.299,4.4462,0;-4.433,6.6782,0;-3.567,7.1782,0;-4.25,7.3612,0;-3.433,-3.2141,0;-2.567,-3.7141,0;-3.25,-3.8971,0;-.933,-.616,0;-.067,-1.116,0;-.933,.616,0;-.067,1.116,0;-.567,-1.9821,0;-1.433,-1.4821,0;-1.433,1.4821,0;-.567,1.9821,0;-1.933,2.3481,0;-1.067,2.8481,0;-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;-3.933,5.8122,0;-2.634,7.0622,0;
Duplicates	ChEBI181913_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181913_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181913_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181750-0000181999/ChEBI181913_s0.sdf