CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188565 (102869)

Formula C₁₂H₁₈O₅

MW 242.27

InChIKey WFONHNWPZAWQJD-WYUMXYHSNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 17

Number_Rings 0

Number_Bonds 34

Rotat_Bonds 11

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 5

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -0.9

logP 1.5289

PSA 88.51

MR 62.1698

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -237.97452

PM7_Total_Energy_ev -3194.86086

PM7_Electronic_Energy_ev -18107.92091

PM7_Dipole_Debye 4.74059

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.276

PM7_LUMO_Energy_ev 0.437

PM7_COSMO_Area_square_ang 297.59

PM7_COSMO_Volue_cubic_ang 305.27

PM7_Electron_Affinity_ev -0.437

PM7_Ionization_Energy_ev 10.276

PM7_Energy_Gap_ev 10.713

PM7_Global_Hardness_ev 5.3565

PM7_Global_Softness_ev 0.18668906935498927

PM7_Chemical_Potential_ev -4.9195

PM7_Electronigativity_ev 4.9195

PM7_Back_Donation_Energy_ev -1.339125

PM7_Electrophilicity_ev 2.2590759124428264

OPENEYE_Name 5,8,11-trioxododecanoic acid

SMILES C(=O)(C)CCC(=O)CCC(=O)CCCC(=O)O

Canonical_SMILES O=C(CCC(=O)CCC(=O)C)CCCC(=O)O

InChI 1/C12H18O5/c1-9(13)5-6-11(15)8-7-10(14)3-2-4-12(16)17/h2-8H2,1H3,(H,16,17)/f/h16H

InChI_3D 1S/C12H18O5/c1-9(13)5-6-11(15)8-7-10(14)3-2-4-12(16)17/h2-8H2,1H3,(H,16,17)

AuxInfo 1/1/N:5,12,10,11,6,7,9,8,1,3,2,4,13,15,14,16,17/E:(16,17)/F:5,12,10,11,6,7,9,8,1,3,2,4,13,15,14,17,16/rA:35nCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHH/rB:;;;s1;s1;s2s6;s2;s3s8;s3;s4;s10s11;d1;d2;d3;d4;s4;s5;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s17;/rC:;-1.5,2.5981,0;-4.5,2.5981,0;-6.5,-.866,0;-.5,-.866,0;-.5,.866,0;-1,1.7321,0;-2.5,2.5981,0;-3.5,2.5981,0;-5,1.7321,0;-6,0,0;-5.5,.866,0;1,0,0;-1,3.4641,0;-5,3.4641,0;-7.5,-.866,0;-6,-1.732,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;-.933,.616,0;-.067,1.116,0;-.567,1.9821,0;-1.433,1.4821,0;-2.5,2.0981,0;-2.5,3.0981,0;-3.5,3.0981,0;-3.5,2.0981,0;-4.567,1.4821,0;-5.433,1.9821,0;-6.433,.25,0;-5.567,-.25,0;-5.067,.616,0;-5.933,1.116,0;-6.25,-2.1651,0;

Duplicates ChEBI188565

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188565.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188565.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188565.sdf

Formula	C₁₂H₁₈O₅
MW	242.27
InChIKey	WFONHNWPZAWQJD-WYUMXYHSNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	17
Number_Rings	0
Number_Bonds	34
Rotat_Bonds	11
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	5
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-0.9
logP	1.5289
PSA	88.51
MR	62.1698
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-237.97452
PM7_Total_Energy_ev	-3194.86086
PM7_Electronic_Energy_ev	-18107.92091
PM7_Dipole_Debye	4.74059
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.276
PM7_LUMO_Energy_ev	0.437
PM7_COSMO_Area_square_ang	297.59
PM7_COSMO_Volue_cubic_ang	305.27
PM7_Electron_Affinity_ev	-0.437
PM7_Ionization_Energy_ev	10.276
PM7_Energy_Gap_ev	10.713
PM7_Global_Hardness_ev	5.3565
PM7_Global_Softness_ev	0.18668906935498927
PM7_Chemical_Potential_ev	-4.9195
PM7_Electronigativity_ev	4.9195
PM7_Back_Donation_Energy_ev	-1.339125
PM7_Electrophilicity_ev	2.2590759124428264
OPENEYE_Name	5,8,11-trioxododecanoic acid
SMILES	C(=O)(C)CCC(=O)CCC(=O)CCCC(=O)O
Canonical_SMILES	O=C(CCC(=O)CCC(=O)C)CCCC(=O)O
InChI	1/C12H18O5/c1-9(13)5-6-11(15)8-7-10(14)3-2-4-12(16)17/h2-8H2,1H3,(H,16,17)/f/h16H
InChI_3D	1S/C12H18O5/c1-9(13)5-6-11(15)8-7-10(14)3-2-4-12(16)17/h2-8H2,1H3,(H,16,17)
AuxInfo	1/1/N:5,12,10,11,6,7,9,8,1,3,2,4,13,15,14,16,17/E:(16,17)/F:5,12,10,11,6,7,9,8,1,3,2,4,13,15,14,17,16/rA:35nCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHH/rB:;;;s1;s1;s2s6;s2;s3s8;s3;s4;s10s11;d1;d2;d3;d4;s4;s5;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s17;/rC:;-1.5,2.5981,0;-4.5,2.5981,0;-6.5,-.866,0;-.5,-.866,0;-.5,.866,0;-1,1.7321,0;-2.5,2.5981,0;-3.5,2.5981,0;-5,1.7321,0;-6,0,0;-5.5,.866,0;1,0,0;-1,3.4641,0;-5,3.4641,0;-7.5,-.866,0;-6,-1.732,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;-.933,.616,0;-.067,1.116,0;-.567,1.9821,0;-1.433,1.4821,0;-2.5,2.0981,0;-2.5,3.0981,0;-3.5,3.0981,0;-3.5,2.0981,0;-4.567,1.4821,0;-5.433,1.9821,0;-6.433,.25,0;-5.567,-.25,0;-5.067,.616,0;-5.933,1.116,0;-6.25,-2.1651,0;
Duplicates	ChEBI188565
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188565.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188565.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188565.sdf