CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187033 (101492)

Formula C₁₁H₂₂O₄

MW 218.29

InChIKey XDIISQHQFQMEIB-XWKXFZRBNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 15

Number_Rings 0

Number_Bonds 36

Rotat_Bonds 11

Unbranched_Chain 7

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.27

logP 2.4206

PSA 55.76

MR 58.9328

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -208.73832

PM7_Total_Energy_ev -2830.2883

PM7_Electronic_Energy_ev -16511.89421

PM7_Dipole_Debye 1.75769

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.234

PM7_LUMO_Energy_ev 0.793

PM7_COSMO_Area_square_ang 286.8

PM7_COSMO_Volue_cubic_ang 294.78

PM7_Electron_Affinity_ev -0.793

PM7_Ionization_Energy_ev 10.234

PM7_Energy_Gap_ev 11.027

PM7_Global_Hardness_ev 5.5135

PM7_Global_Softness_ev 0.18137299356125872

PM7_Chemical_Potential_ev -4.7205

PM7_Electronigativity_ev 4.7205

PM7_Back_Donation_Energy_ev -1.378375

PM7_Electrophilicity_ev 2.020778112814002

OPENEYE_Name 9,9-dimethoxynonanoic acid

SMILES C(=O)(CCCCCCCC(OC)OC)O

Canonical_SMILES COC(CCCCCCCC(=O)O)OC

InChI 1/C11H22O4/c1-14-11(15-2)9-7-5-3-4-6-8-10(12)13/h11H,3-9H2,1-2H3,(H,12,13)/f/h12H

InChI_3D 1S/C11H22O4/c1-14-11(15-2)9-7-5-3-4-6-8-10(12)13/h11H,3-9H2,1-2H3,(H,12,13)

AuxInfo 1/1/N:2,3,7,6,8,5,9,4,10,1,11,12,13,14,15/E:(1,2)(12,13)(14,15)/F:2,3,7,6,8,5,9,4,10,1,11,13,12,14,15/E:(1,2)(14,15)/rA:37nCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s5;s6;s7;s8;s9;s10;d1;s1;s2s11;s3s11;s2;s2;s2;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s13;/rC:;1.8301,-6.8301,0;3.8301,-3.366,0;-.5,-.866,0;-1,-1.7321,0;-1.5,-2.5981,0;-.634,-3.0981,0;.2321,-3.5981,0;1.0981,-4.0981,0;1.9641,-4.5981,0;2.8301,-5.0981,0;1,0,0;-.5,.866,0;2.3301,-5.9641,0;3.3301,-4.2321,0;1.3971,-6.5801,0;2.2631,-7.0801,0;1.5801,-7.2631,0;4.2631,-3.616,0;3.3971,-3.116,0;4.0801,-2.933,0;-.067,-1.116,0;-.933,-.616,0;-1.433,-1.4821,0;-.567,-1.9821,0;-1.933,-2.3481,0;-1.75,-3.0311,0;-.884,-3.5311,0;-.384,-2.6651,0;-.0179,-4.0311,0;.4821,-3.1651,0;.8481,-4.5311,0;1.3481,-3.6651,0;1.7141,-5.0311,0;2.2141,-4.1651,0;3.2631,-5.3481,0;-.25,1.299,0;

Duplicates ChEBI187033

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187033.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187033.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187033.sdf

Formula	C₁₁H₂₂O₄
MW	218.29
InChIKey	XDIISQHQFQMEIB-XWKXFZRBNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	15
Number_Rings	0
Number_Bonds	36
Rotat_Bonds	11
Unbranched_Chain	7
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.27
logP	2.4206
PSA	55.76
MR	58.9328
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-208.73832
PM7_Total_Energy_ev	-2830.2883
PM7_Electronic_Energy_ev	-16511.89421
PM7_Dipole_Debye	1.75769
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.234
PM7_LUMO_Energy_ev	0.793
PM7_COSMO_Area_square_ang	286.8
PM7_COSMO_Volue_cubic_ang	294.78
PM7_Electron_Affinity_ev	-0.793
PM7_Ionization_Energy_ev	10.234
PM7_Energy_Gap_ev	11.027
PM7_Global_Hardness_ev	5.5135
PM7_Global_Softness_ev	0.18137299356125872
PM7_Chemical_Potential_ev	-4.7205
PM7_Electronigativity_ev	4.7205
PM7_Back_Donation_Energy_ev	-1.378375
PM7_Electrophilicity_ev	2.020778112814002
OPENEYE_Name	9,9-dimethoxynonanoic acid
SMILES	C(=O)(CCCCCCCC(OC)OC)O
Canonical_SMILES	COC(CCCCCCCC(=O)O)OC
InChI	1/C11H22O4/c1-14-11(15-2)9-7-5-3-4-6-8-10(12)13/h11H,3-9H2,1-2H3,(H,12,13)/f/h12H
InChI_3D	1S/C11H22O4/c1-14-11(15-2)9-7-5-3-4-6-8-10(12)13/h11H,3-9H2,1-2H3,(H,12,13)
AuxInfo	1/1/N:2,3,7,6,8,5,9,4,10,1,11,12,13,14,15/E:(1,2)(12,13)(14,15)/F:2,3,7,6,8,5,9,4,10,1,11,13,12,14,15/E:(1,2)(14,15)/rA:37nCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s5;s6;s7;s8;s9;s10;d1;s1;s2s11;s3s11;s2;s2;s2;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s13;/rC:;1.8301,-6.8301,0;3.8301,-3.366,0;-.5,-.866,0;-1,-1.7321,0;-1.5,-2.5981,0;-.634,-3.0981,0;.2321,-3.5981,0;1.0981,-4.0981,0;1.9641,-4.5981,0;2.8301,-5.0981,0;1,0,0;-.5,.866,0;2.3301,-5.9641,0;3.3301,-4.2321,0;1.3971,-6.5801,0;2.2631,-7.0801,0;1.5801,-7.2631,0;4.2631,-3.616,0;3.3971,-3.116,0;4.0801,-2.933,0;-.067,-1.116,0;-.933,-.616,0;-1.433,-1.4821,0;-.567,-1.9821,0;-1.933,-2.3481,0;-1.75,-3.0311,0;-.884,-3.5311,0;-.384,-2.6651,0;-.0179,-4.0311,0;.4821,-3.1651,0;.8481,-4.5311,0;1.3481,-3.6651,0;1.7141,-5.0311,0;2.2141,-4.1651,0;3.2631,-5.3481,0;-.25,1.299,0;
Duplicates	ChEBI187033
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187033.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187033.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187033.sdf