CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179718 (95663)

Formula C₂₀H₄₀O₂

MW 312.53

InChIKey OYQTUTLMOLEYNR-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 18

Unbranched_Chain 13

Chiral_Centers 0

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 8.31

logP 6.811

PSA 26.3

MR 99.539

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -186.2858

PM7_Total_Energy_ev -3589.80635

PM7_Electronic_Energy_ev -30242.15917

PM7_Dipole_Debye 2.1817

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.575

PM7_LUMO_Energy_ev 1.089

PM7_COSMO_Area_square_ang 397.92

PM7_COSMO_Volue_cubic_ang 481.38

PM7_Electron_Affinity_ev -1.089

PM7_Ionization_Energy_ev 10.575

PM7_Energy_Gap_ev 11.664

PM7_Global_Hardness_ev 5.832

PM7_Global_Softness_ev 0.17146776406035666

PM7_Chemical_Potential_ev -4.743

PM7_Electronigativity_ev 4.743

PM7_Back_Donation_Energy_ev -1.458

PM7_Electrophilicity_ev 1.9286736111111111

OPENEYE_Name dodecyl octanoate

SMILES C(=O)(CCCCCCC)OCCCCCCCCCCCC

Canonical_SMILES CCCCCCCCCCCCOC(=O)CCCCCCC

InChI 1/C20H40O2/c1-3-5-7-9-10-11-12-13-15-17-19-22-20(21)18-16-14-8-6-4-2/h3-19H2,1-2H3

InChI_3D 1S/C20H40O2/c1-3-5-7-9-10-11-12-13-15-17-19-22-20(21)18-16-14-8-6-4-2/h3-19H2,1-2H3

AuxInfo 1/0/N:3,2,6,5,9,8,12,11,13,14,15,16,17,10,18,7,19,4,20,1,21,22/rA:62nCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2;s3;s4;s5;s6;s7;s8s10;s9;s12;s13;s14;s15;s16;s17;s18;s19;d1;s1s20;s2;s2;s2;s3;s3;s3;s4;s4;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;s19;s20;s20;/rC:;-5.6962,2.134,0;5.5,11.2583,0;-.5,-.866,0;-4.8301,1.634,0;5,10.3923,0;-1.366,-.366,0;-3.9641,1.134,0;4.5,9.5263,0;-2.2321,.134,0;-3.0981,.634,0;4,8.6603,0;3.5,7.7942,0;3,6.9282,0;2.5,6.0622,0;2,5.1962,0;1.5,4.3301,0;1,3.4641,0;.5,2.5981,0;0,1.7321,0;1,0,0;-.5,.866,0;-5.9462,1.701,0;-5.4462,2.567,0;-6.1292,2.384,0;5.933,11.0083,0;5.067,11.5083,0;5.75,11.6913,0;-.75,-1.299,0;-.067,-1.116,0;-4.5801,2.067,0;-5.0801,1.201,0;4.567,10.6423,0;5.433,10.1423,0;-1.616,-.799,0;-1.116,.067,0;-3.7141,1.567,0;-4.2141,.701,0;4.067,9.7763,0;4.933,9.2763,0;-2.4821,-.299,0;-1.9821,.567,0;-2.8481,1.067,0;-3.3481,.201,0;3.567,8.9103,0;4.433,8.4103,0;3.933,7.5442,0;3.067,8.0442,0;3.433,6.6782,0;2.567,7.1782,0;2.933,5.8122,0;2.067,6.3122,0;2.433,4.9462,0;1.567,5.4462,0;1.933,4.0801,0;1.067,4.5801,0;1.433,3.2141,0;.567,3.7141,0;.933,2.3481,0;.067,2.8481,0;.433,1.4821,0;-.433,1.9821,0;

Duplicates ChEBI179718

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179718.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179718.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179718.sdf

Formula	C₂₀H₄₀O₂
MW	312.53
InChIKey	OYQTUTLMOLEYNR-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	18
Unbranched_Chain	13
Chiral_Centers	0
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	8.31
logP	6.811
PSA	26.3
MR	99.539
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-186.2858
PM7_Total_Energy_ev	-3589.80635
PM7_Electronic_Energy_ev	-30242.15917
PM7_Dipole_Debye	2.1817
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.575
PM7_LUMO_Energy_ev	1.089
PM7_COSMO_Area_square_ang	397.92
PM7_COSMO_Volue_cubic_ang	481.38
PM7_Electron_Affinity_ev	-1.089
PM7_Ionization_Energy_ev	10.575
PM7_Energy_Gap_ev	11.664
PM7_Global_Hardness_ev	5.832
PM7_Global_Softness_ev	0.17146776406035666
PM7_Chemical_Potential_ev	-4.743
PM7_Electronigativity_ev	4.743
PM7_Back_Donation_Energy_ev	-1.458
PM7_Electrophilicity_ev	1.9286736111111111
OPENEYE_Name	dodecyl octanoate
SMILES	C(=O)(CCCCCCC)OCCCCCCCCCCCC
Canonical_SMILES	CCCCCCCCCCCCOC(=O)CCCCCCC
InChI	1/C20H40O2/c1-3-5-7-9-10-11-12-13-15-17-19-22-20(21)18-16-14-8-6-4-2/h3-19H2,1-2H3
InChI_3D	1S/C20H40O2/c1-3-5-7-9-10-11-12-13-15-17-19-22-20(21)18-16-14-8-6-4-2/h3-19H2,1-2H3
AuxInfo	1/0/N:3,2,6,5,9,8,12,11,13,14,15,16,17,10,18,7,19,4,20,1,21,22/rA:62nCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2;s3;s4;s5;s6;s7;s8s10;s9;s12;s13;s14;s15;s16;s17;s18;s19;d1;s1s20;s2;s2;s2;s3;s3;s3;s4;s4;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;s19;s20;s20;/rC:;-5.6962,2.134,0;5.5,11.2583,0;-.5,-.866,0;-4.8301,1.634,0;5,10.3923,0;-1.366,-.366,0;-3.9641,1.134,0;4.5,9.5263,0;-2.2321,.134,0;-3.0981,.634,0;4,8.6603,0;3.5,7.7942,0;3,6.9282,0;2.5,6.0622,0;2,5.1962,0;1.5,4.3301,0;1,3.4641,0;.5,2.5981,0;0,1.7321,0;1,0,0;-.5,.866,0;-5.9462,1.701,0;-5.4462,2.567,0;-6.1292,2.384,0;5.933,11.0083,0;5.067,11.5083,0;5.75,11.6913,0;-.75,-1.299,0;-.067,-1.116,0;-4.5801,2.067,0;-5.0801,1.201,0;4.567,10.6423,0;5.433,10.1423,0;-1.616,-.799,0;-1.116,.067,0;-3.7141,1.567,0;-4.2141,.701,0;4.067,9.7763,0;4.933,9.2763,0;-2.4821,-.299,0;-1.9821,.567,0;-2.8481,1.067,0;-3.3481,.201,0;3.567,8.9103,0;4.433,8.4103,0;3.933,7.5442,0;3.067,8.0442,0;3.433,6.6782,0;2.567,7.1782,0;2.933,5.8122,0;2.067,6.3122,0;2.433,4.9462,0;1.567,5.4462,0;1.933,4.0801,0;1.067,4.5801,0;1.433,3.2141,0;.567,3.7141,0;.933,2.3481,0;.067,2.8481,0;.433,1.4821,0;-.433,1.9821,0;
Duplicates	ChEBI179718
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179718.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179718.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179718.sdf