CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194205 (107488)

Formula C₁₂H₂₂O₄

MW 230.3

InChIKey ALOUNLDAKADEEB-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 16

Number_Rings 0

Number_Bonds 37

Rotat_Bonds 11

Unbranched_Chain 8

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.73

logP 2.4532

PSA 52.6

MR 62.368

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -210.75293

PM7_Total_Energy_ev -2953.486

PM7_Electronic_Energy_ev -17077.47619

PM7_Dipole_Debye 0.00485

PM7_Point_Group C2h

PM7_HOMO_Energy_ev -10.765

PM7_LUMO_Energy_ev 0.989

PM7_COSMO_Area_square_ang 305.73

PM7_COSMO_Volue_cubic_ang 307.82

PM7_Electron_Affinity_ev -0.989

PM7_Ionization_Energy_ev 10.765

PM7_Energy_Gap_ev 11.754

PM7_Global_Hardness_ev 5.877

PM7_Global_Softness_ev 0.17015484090522376

PM7_Chemical_Potential_ev -4.888

PM7_Electronigativity_ev 4.888

PM7_Back_Donation_Energy_ev -1.46925

PM7_Electrophilicity_ev 2.032716011570529

OPENEYE_Name dimethyl decanedioate

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

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

InChI 1/C12H22O4/c1-15-11(13)9-7-5-3-4-6-8-10-12(14)16-2/h3-10H2,1-2H3

InChI_3D 1S/C12H22O4/c1-15-11(13)9-7-5-3-4-6-8-10-12(14)16-2/h3-10H2,1-2H3

AuxInfo 1/0/N:3,4,11,12,9,10,7,8,5,6,1,2,13,14,15,16/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/rA:38nCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2;s5;s6;s7;s8;s9;s10s11;d1;d2;s1s3;s2s4;s3;s3;s3;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;/rC:;-4.5,-7.7942,0;0,1.7321,0;-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;-.433,1.9821,0;.433,1.4821,0;.25,2.1651,0;-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;

Duplicates ChEBI194205

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194205.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194205.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194205.sdf

Formula	C₁₂H₂₂O₄
MW	230.3
InChIKey	ALOUNLDAKADEEB-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	16
Number_Rings	0
Number_Bonds	37
Rotat_Bonds	11
Unbranched_Chain	8
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.73
logP	2.4532
PSA	52.6
MR	62.368
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-210.75293
PM7_Total_Energy_ev	-2953.486
PM7_Electronic_Energy_ev	-17077.47619
PM7_Dipole_Debye	0.00485
PM7_Point_Group	C2h
PM7_HOMO_Energy_ev	-10.765
PM7_LUMO_Energy_ev	0.989
PM7_COSMO_Area_square_ang	305.73
PM7_COSMO_Volue_cubic_ang	307.82
PM7_Electron_Affinity_ev	-0.989
PM7_Ionization_Energy_ev	10.765
PM7_Energy_Gap_ev	11.754
PM7_Global_Hardness_ev	5.877
PM7_Global_Softness_ev	0.17015484090522376
PM7_Chemical_Potential_ev	-4.888
PM7_Electronigativity_ev	4.888
PM7_Back_Donation_Energy_ev	-1.46925
PM7_Electrophilicity_ev	2.032716011570529
OPENEYE_Name	dimethyl decanedioate
SMILES	C(=O)(CCCCCCCCC(=O)OC)OC
Canonical_SMILES	COC(=O)CCCCCCCCC(=O)OC
InChI	1/C12H22O4/c1-15-11(13)9-7-5-3-4-6-8-10-12(14)16-2/h3-10H2,1-2H3
InChI_3D	1S/C12H22O4/c1-15-11(13)9-7-5-3-4-6-8-10-12(14)16-2/h3-10H2,1-2H3
AuxInfo	1/0/N:3,4,11,12,9,10,7,8,5,6,1,2,13,14,15,16/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/rA:38nCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2;s5;s6;s7;s8;s9;s10s11;d1;d2;s1s3;s2s4;s3;s3;s3;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;/rC:;-4.5,-7.7942,0;0,1.7321,0;-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;-.433,1.9821,0;.433,1.4821,0;.25,2.1651,0;-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;
Duplicates	ChEBI194205
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194205.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194205.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194205.sdf