CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191166 (105028)

Formula C₁₁H₂₀O₄

MW 216.28

InChIKey OSYQOBUUFRGFNG-XWKXFZRBNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 15

Number_Rings 0

Number_Bonds 34

Rotat_Bonds 11

Unbranched_Chain 8

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.99

logP 2.3648

PSA 63.6

MR 58.0478

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -215.22587

PM7_Total_Energy_ev -2803.93637

PM7_Electronic_Energy_ev -15554.04223

PM7_Dipole_Debye 0.88352

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.808

PM7_LUMO_Energy_ev 0.769

PM7_COSMO_Area_square_ang 284.97

PM7_COSMO_Volue_cubic_ang 286.54

PM7_Electron_Affinity_ev -0.769

PM7_Ionization_Energy_ev 10.808

PM7_Energy_Gap_ev 11.577

PM7_Global_Hardness_ev 5.7885

PM7_Global_Softness_ev 0.17275632720048373

PM7_Chemical_Potential_ev -5.0195

PM7_Electronigativity_ev 5.0195

PM7_Back_Donation_Energy_ev -1.447125

PM7_Electrophilicity_ev 2.1763306772048026

OPENEYE_Name 10-methoxy-10-oxo-decanoic acid

SMILES C(=O)(CCCCCCCCC(=O)OC)O

Canonical_SMILES COC(=O)CCCCCCCCC(=O)O

InChI 1/C11H20O4/c1-15-11(14)9-7-5-3-2-4-6-8-10(12)13/h2-9H2,1H3,(H,12,13)/f/h12H

InChI_3D 1S/C11H20O4/c1-15-11(14)9-7-5-3-2-4-6-8-10(12)13/h2-9H2,1H3,(H,12,13)

AuxInfo 1/1/N:3,10,11,8,9,6,7,4,5,1,2,12,14,13,15/E:(12,13)/F:3,10,11,8,9,6,7,4,5,1,2,14,12,13,15/rA:35nCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2;s4;s5;s6;s7;s8;s9s10;d1;d2;s1;s2s3;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s14;/rC:;-4.5,-7.7942,0;-6,-8.6603,0;-.5,-.866,0;-4,-6.9282,0;-1,-1.7321,0;-3.5,-6.0622,0;-1.5,-2.5981,0;-3,-5.1962,0;-2,-3.4641,0;-2.5,-4.3301,0;1,0,0;-4,-8.6603,0;-.5,.866,0;-5.5,-7.7942,0;-6.433,-8.4103,0;-5.567,-8.9103,0;-6.25,-9.0933,0;-.933,-.616,0;-.067,-1.116,0;-3.567,-7.1782,0;-4.433,-6.6782,0;-1.433,-1.4821,0;-.567,-1.9821,0;-3.067,-6.3122,0;-3.933,-5.8122,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-2.567,-5.4462,0;-3.433,-4.9462,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-2.067,-4.5801,0;-2.933,-4.0801,0;-.25,1.299,0;

Duplicates ChEBI191166

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191166.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191166.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191166.sdf

Formula	C₁₁H₂₀O₄
MW	216.28
InChIKey	OSYQOBUUFRGFNG-XWKXFZRBNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	15
Number_Rings	0
Number_Bonds	34
Rotat_Bonds	11
Unbranched_Chain	8
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.99
logP	2.3648
PSA	63.6
MR	58.0478
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-215.22587
PM7_Total_Energy_ev	-2803.93637
PM7_Electronic_Energy_ev	-15554.04223
PM7_Dipole_Debye	0.88352
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.808
PM7_LUMO_Energy_ev	0.769
PM7_COSMO_Area_square_ang	284.97
PM7_COSMO_Volue_cubic_ang	286.54
PM7_Electron_Affinity_ev	-0.769
PM7_Ionization_Energy_ev	10.808
PM7_Energy_Gap_ev	11.577
PM7_Global_Hardness_ev	5.7885
PM7_Global_Softness_ev	0.17275632720048373
PM7_Chemical_Potential_ev	-5.0195
PM7_Electronigativity_ev	5.0195
PM7_Back_Donation_Energy_ev	-1.447125
PM7_Electrophilicity_ev	2.1763306772048026
OPENEYE_Name	10-methoxy-10-oxo-decanoic acid
SMILES	C(=O)(CCCCCCCCC(=O)OC)O
Canonical_SMILES	COC(=O)CCCCCCCCC(=O)O
InChI	1/C11H20O4/c1-15-11(14)9-7-5-3-2-4-6-8-10(12)13/h2-9H2,1H3,(H,12,13)/f/h12H
InChI_3D	1S/C11H20O4/c1-15-11(14)9-7-5-3-2-4-6-8-10(12)13/h2-9H2,1H3,(H,12,13)
AuxInfo	1/1/N:3,10,11,8,9,6,7,4,5,1,2,12,14,13,15/E:(12,13)/F:3,10,11,8,9,6,7,4,5,1,2,14,12,13,15/rA:35nCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2;s4;s5;s6;s7;s8;s9s10;d1;d2;s1;s2s3;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s14;/rC:;-4.5,-7.7942,0;-6,-8.6603,0;-.5,-.866,0;-4,-6.9282,0;-1,-1.7321,0;-3.5,-6.0622,0;-1.5,-2.5981,0;-3,-5.1962,0;-2,-3.4641,0;-2.5,-4.3301,0;1,0,0;-4,-8.6603,0;-.5,.866,0;-5.5,-7.7942,0;-6.433,-8.4103,0;-5.567,-8.9103,0;-6.25,-9.0933,0;-.933,-.616,0;-.067,-1.116,0;-3.567,-7.1782,0;-4.433,-6.6782,0;-1.433,-1.4821,0;-.567,-1.9821,0;-3.067,-6.3122,0;-3.933,-5.8122,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-2.567,-5.4462,0;-3.433,-4.9462,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-2.067,-4.5801,0;-2.933,-4.0801,0;-.25,1.299,0;
Duplicates	ChEBI191166
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191166.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191166.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191166.sdf