CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102042 (2207)

Formula C₁₃H₂₄O₅

MW 260.33

InChIKey PFRHEYKHSNYBMX-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 18

Number_Rings 0

Number_Bonds 41

Rotat_Bonds 13

Unbranched_Chain 7

Chiral_Centers 1

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.26

logP 1.8141

PSA 72.83

MR 68.3368

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -256.42585

PM7_Total_Energy_ev -3398.67598

PM7_Electronic_Energy_ev -21623.90207

PM7_Dipole_Debye 4.71222

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.772

PM7_LUMO_Energy_ev 0.87

PM7_COSMO_Area_square_ang 332.85

PM7_COSMO_Volue_cubic_ang 342.4

PM7_Electron_Affinity_ev -0.87

PM7_Ionization_Energy_ev 10.772

PM7_Energy_Gap_ev 11.642

PM7_Global_Hardness_ev 5.821

PM7_Global_Softness_ev 0.17179178835251674

PM7_Chemical_Potential_ev -4.951

PM7_Electronigativity_ev 4.951

PM7_Back_Donation_Energy_ev -1.45525

PM7_Electrophilicity_ev 2.10551460230201

OPENEYE_Name [(2~{S})-2-acetoxy-3-hydroxy-propyl] octanoate

SMILES C(=O)(C)OC(CO)COC(=O)CCCCCCC

Canonical_SMILES CCCCCCCC(=O)OC[C@@H](OC(=O)C)CO

InChI 1/C13H24O5/c1-3-4-5-6-7-8-13(16)17-10-12(9-14)18-11(2)15/h12,14H,3-10H2,1-2H3

InChI_3D 1S/C13H24O5/c1-3-4-5-6-7-8-13(16)17-10-12(9-14)18-11(2)15/h12,14H,3-10H2,1-2H3/t12-/m0/s1

AuxInfo 1/0/N:4,3,6,8,10,9,7,5,11,12,1,13,2,16,14,15,17,18/rA:42cCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;;s2;s4;s5;s6;s7;s8s9;;;s11s12;d1;d2;s11;s2s12;s1s13;s3;s3;s3;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s16;/rC:;-2.5981,2.2321,0;-.5,-.866,0;-2.5981,-4.7679,0;-2.5981,1.2321,0;-2.5981,-3.7679,0;-2.5981,.2321,0;-2.5981,-2.7679,0;-2.5981,-.7679,0;-2.5981,-1.7679,0;.866,1.2321,0;-.866,2.2321,0;0,1.7321,0;1,0,0;-3.4641,2.7321,0;1.7321,.7321,0;-1.7321,2.7321,0;-.5,.866,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;-3.0981,-4.7679,0;-2.0981,-4.7679,0;-2.5981,-5.2679,0;-3.0981,1.2321,0;-2.0981,1.2321,0;-2.0981,-3.7679,0;-3.0981,-3.7679,0;-3.0981,.2321,0;-2.0981,.2321,0;-2.0981,-2.7679,0;-3.0981,-2.7679,0;-3.0981,-.7679,0;-2.0981,-.7679,0;-2.0981,-1.7679,0;-3.0981,-1.7679,0;1.116,1.6651,0;.616,.799,0;-1.116,1.799,0;-.616,2.6651,0;.25,2.1651,0;2.1651,.9821,0;

Duplicates CHEMBL102042

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102042.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102042.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102042.sdf

Formula	C₁₃H₂₄O₅
MW	260.33
InChIKey	PFRHEYKHSNYBMX-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	18
Number_Rings	0
Number_Bonds	41
Rotat_Bonds	13
Unbranched_Chain	7
Chiral_Centers	1
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.26
logP	1.8141
PSA	72.83
MR	68.3368
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-256.42585
PM7_Total_Energy_ev	-3398.67598
PM7_Electronic_Energy_ev	-21623.90207
PM7_Dipole_Debye	4.71222
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.772
PM7_LUMO_Energy_ev	0.87
PM7_COSMO_Area_square_ang	332.85
PM7_COSMO_Volue_cubic_ang	342.4
PM7_Electron_Affinity_ev	-0.87
PM7_Ionization_Energy_ev	10.772
PM7_Energy_Gap_ev	11.642
PM7_Global_Hardness_ev	5.821
PM7_Global_Softness_ev	0.17179178835251674
PM7_Chemical_Potential_ev	-4.951
PM7_Electronigativity_ev	4.951
PM7_Back_Donation_Energy_ev	-1.45525
PM7_Electrophilicity_ev	2.10551460230201
OPENEYE_Name	[(2~{S})-2-acetoxy-3-hydroxy-propyl] octanoate
SMILES	C(=O)(C)OC(CO)COC(=O)CCCCCCC
Canonical_SMILES	CCCCCCCC(=O)OC[C@@H](OC(=O)C)CO
InChI	1/C13H24O5/c1-3-4-5-6-7-8-13(16)17-10-12(9-14)18-11(2)15/h12,14H,3-10H2,1-2H3
InChI_3D	1S/C13H24O5/c1-3-4-5-6-7-8-13(16)17-10-12(9-14)18-11(2)15/h12,14H,3-10H2,1-2H3/t12-/m0/s1
AuxInfo	1/0/N:4,3,6,8,10,9,7,5,11,12,1,13,2,16,14,15,17,18/rA:42cCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;;s2;s4;s5;s6;s7;s8s9;;;s11s12;d1;d2;s11;s2s12;s1s13;s3;s3;s3;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s16;/rC:;-2.5981,2.2321,0;-.5,-.866,0;-2.5981,-4.7679,0;-2.5981,1.2321,0;-2.5981,-3.7679,0;-2.5981,.2321,0;-2.5981,-2.7679,0;-2.5981,-.7679,0;-2.5981,-1.7679,0;.866,1.2321,0;-.866,2.2321,0;0,1.7321,0;1,0,0;-3.4641,2.7321,0;1.7321,.7321,0;-1.7321,2.7321,0;-.5,.866,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;-3.0981,-4.7679,0;-2.0981,-4.7679,0;-2.5981,-5.2679,0;-3.0981,1.2321,0;-2.0981,1.2321,0;-2.0981,-3.7679,0;-3.0981,-3.7679,0;-3.0981,.2321,0;-2.0981,.2321,0;-2.0981,-2.7679,0;-3.0981,-2.7679,0;-3.0981,-.7679,0;-2.0981,-.7679,0;-2.0981,-1.7679,0;-3.0981,-1.7679,0;1.116,1.6651,0;.616,.799,0;-1.116,1.799,0;-.616,2.6651,0;.25,2.1651,0;2.1651,.9821,0;
Duplicates	CHEMBL102042
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102042.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102042.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102042.sdf