CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179712_s0 (95657)

Formula C₂₀H₄₀O₂

MW 312.53

InChIKey AYTFDXGLOXHJIA-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 62

Number_Heavy_Atoms 22

Number_Rings 0

Number_Bonds 61

Rotat_Bonds 16

Unbranched_Chain 9

Chiral_Centers 1

ONatoms 2

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 7.83

logP 6.5228

PSA 26.3

MR 99.539

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -186.79676

PM7_Total_Energy_ev -3589.76097

PM7_Electronic_Energy_ev -31647.16223

PM7_Dipole_Debye 2.13332

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.569

PM7_LUMO_Energy_ev 1.087

PM7_COSMO_Area_square_ang 379.75

PM7_COSMO_Volue_cubic_ang 476.42

PM7_Electron_Affinity_ev -1.087

PM7_Ionization_Energy_ev 10.569

PM7_Energy_Gap_ev 11.656

PM7_Global_Hardness_ev 5.828

PM7_Global_Softness_ev 0.17158544955387783

PM7_Chemical_Potential_ev -4.741

PM7_Electronigativity_ev 4.741

PM7_Back_Donation_Energy_ev -1.457

PM7_Electrophilicity_ev 1.928370024021963

OPENEYE_Name [(3~{R})-3,7-dimethyloctyl] decanoate

SMILES C(=O)(CCCCCCCCC)OCCC(C)CCCC(C)C

Canonical_SMILES CCCCCCCCCC(=O)OCC[C@@H](CCCC(C)C)C

InChI 1/C20H40O2/c1-5-6-7-8-9-10-11-15-20(21)22-17-16-19(4)14-12-13-18(2)3/h18-19H,5-17H2,1-4H3

InChI_3D 1S/C20H40O2/c1-5-6-7-8-9-10-11-15-20(21)22-17-16-19(4)14-12-13-18(2)3/h18-19H,5-17H2,1-4H3/t19-/m1/s1

AuxInfo 1/0/N:2,3,4,5,7,9,11,13,12,10,8,14,15,16,6,17,18,19,20,1,21,22/E:(2,3)/rA:62cCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s2;s6;s7;s8;s9;s10;s11s12;;s14;s14;;s17;s3s4s15;s5s16s17;d1;s1s18;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;/rC:;-4.5,-7.7942,0;-7.5,1.866,0;-8.5,.866,0;-3.5,1.866,0;-.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;-5.5,.866,0;-6.5,.866,0;-4.5,.866,0;-2.5,.866,0;-1.5,.866,0;-7.5,.866,0;-3.5,.866,0;1,0,0;-.5,.866,0;-4.067,-8.0442,0;-4.933,-7.5442,0;-4.75,-8.2272,0;-7,1.866,0;-8,1.866,0;-7.5,2.366,0;-8.5,.366,0;-9,.866,0;-8.5,1.366,0;-3,1.866,0;-4,1.866,0;-3.5,2.366,0;-.067,-1.116,0;-.933,-.616,0;-4.433,-6.6782,0;-3.567,-7.1782,0;-.567,-1.9821,0;-1.433,-1.4821,0;-3.933,-5.8122,0;-3.067,-6.3122,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-3.433,-4.9462,0;-2.567,-5.4462,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-5.5,.366,0;-5.5,1.366,0;-6.5,1.366,0;-6.5,.366,0;-4.5,.366,0;-4.5,1.366,0;-2.5,1.366,0;-2.5,.366,0;-1.5,.366,0;-1.5,1.366,0;-7.5,.366,0;-3.5,.366,0;

Duplicates ChEBI179712_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179712_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179712_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179712_s0.sdf

Formula	C₂₀H₄₀O₂
MW	312.53
InChIKey	AYTFDXGLOXHJIA-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	62
Number_Heavy_Atoms	22
Number_Rings	0
Number_Bonds	61
Rotat_Bonds	16
Unbranched_Chain	9
Chiral_Centers	1
ONatoms	2
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	7.83
logP	6.5228
PSA	26.3
MR	99.539
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-186.79676
PM7_Total_Energy_ev	-3589.76097
PM7_Electronic_Energy_ev	-31647.16223
PM7_Dipole_Debye	2.13332
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.569
PM7_LUMO_Energy_ev	1.087
PM7_COSMO_Area_square_ang	379.75
PM7_COSMO_Volue_cubic_ang	476.42
PM7_Electron_Affinity_ev	-1.087
PM7_Ionization_Energy_ev	10.569
PM7_Energy_Gap_ev	11.656
PM7_Global_Hardness_ev	5.828
PM7_Global_Softness_ev	0.17158544955387783
PM7_Chemical_Potential_ev	-4.741
PM7_Electronigativity_ev	4.741
PM7_Back_Donation_Energy_ev	-1.457
PM7_Electrophilicity_ev	1.928370024021963
OPENEYE_Name	[(3~{R})-3,7-dimethyloctyl] decanoate
SMILES	C(=O)(CCCCCCCCC)OCCC(C)CCCC(C)C
Canonical_SMILES	CCCCCCCCCC(=O)OCC[C@@H](CCCC(C)C)C
InChI	1/C20H40O2/c1-5-6-7-8-9-10-11-15-20(21)22-17-16-19(4)14-12-13-18(2)3/h18-19H,5-17H2,1-4H3
InChI_3D	1S/C20H40O2/c1-5-6-7-8-9-10-11-15-20(21)22-17-16-19(4)14-12-13-18(2)3/h18-19H,5-17H2,1-4H3/t19-/m1/s1
AuxInfo	1/0/N:2,3,4,5,7,9,11,13,12,10,8,14,15,16,6,17,18,19,20,1,21,22/E:(2,3)/rA:62cCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s2;s6;s7;s8;s9;s10;s11s12;;s14;s14;;s17;s3s4s15;s5s16s17;d1;s1s18;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;/rC:;-4.5,-7.7942,0;-7.5,1.866,0;-8.5,.866,0;-3.5,1.866,0;-.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;-5.5,.866,0;-6.5,.866,0;-4.5,.866,0;-2.5,.866,0;-1.5,.866,0;-7.5,.866,0;-3.5,.866,0;1,0,0;-.5,.866,0;-4.067,-8.0442,0;-4.933,-7.5442,0;-4.75,-8.2272,0;-7,1.866,0;-8,1.866,0;-7.5,2.366,0;-8.5,.366,0;-9,.866,0;-8.5,1.366,0;-3,1.866,0;-4,1.866,0;-3.5,2.366,0;-.067,-1.116,0;-.933,-.616,0;-4.433,-6.6782,0;-3.567,-7.1782,0;-.567,-1.9821,0;-1.433,-1.4821,0;-3.933,-5.8122,0;-3.067,-6.3122,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-3.433,-4.9462,0;-2.567,-5.4462,0;-1.567,-3.7141,0;-2.433,-3.2141,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-5.5,.366,0;-5.5,1.366,0;-6.5,1.366,0;-6.5,.366,0;-4.5,.366,0;-4.5,1.366,0;-2.5,1.366,0;-2.5,.366,0;-1.5,.366,0;-1.5,1.366,0;-7.5,.366,0;-3.5,.366,0;
Duplicates	ChEBI179712_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179712_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179712_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179712_s0.sdf