CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179716 (95661)

Formula C₂₀H₄₀O₂

MW 312.53

InChIKey SMMNCBBCUVMKHP-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 15

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 -181.32825

PM7_Total_Energy_ev -3589.80748

PM7_Electronic_Energy_ev -26027.06754

PM7_Dipole_Debye 2.03054

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.678

PM7_LUMO_Energy_ev 1.075

PM7_COSMO_Area_square_ang 451.32

PM7_COSMO_Volue_cubic_ang 462.68

PM7_Electron_Affinity_ev -1.075

PM7_Ionization_Energy_ev 10.678

PM7_Energy_Gap_ev 11.753

PM7_Global_Hardness_ev 5.8765

PM7_Global_Softness_ev 0.17016931847187952

PM7_Chemical_Potential_ev -4.8015

PM7_Electronigativity_ev 4.8015

PM7_Back_Donation_Energy_ev -1.469125

PM7_Electrophilicity_ev 1.961575959329533

OPENEYE_Name tetradecyl hexanoate

SMILES C(=O)(CCCCC)OCCCCCCCCCCCCCC

Canonical_SMILES CCCCCCCCCCCCCCOC(=O)CCCCC

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

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

AuxInfo 1/0/N:3,2,6,5,9,8,10,11,12,13,14,15,16,17,18,7,19,4,20,1,21,22/rA:62nCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2;s3;s4;s5s7;s6;s9;s10;s11;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:;-2.5,-4.3301,0;6.5,12.9904,0;-.5,-.866,0;-2,-3.4641,0;6,12.1244,0;-1,-1.7321,0;-1.5,-2.5981,0;5.5,11.2583,0;5,10.3923,0;4.5,9.5263,0;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;-2.933,-4.0801,0;-2.067,-4.5801,0;-2.75,-4.7631,0;6.933,12.7404,0;6.067,13.2404,0;6.75,13.4234,0;-.067,-1.116,0;-.933,-.616,0;-2.433,-3.2141,0;-1.567,-3.7141,0;5.567,12.3744,0;6.433,11.8744,0;-.567,-1.9821,0;-1.433,-1.4821,0;-1.933,-2.3481,0;-1.067,-2.8481,0;5.067,11.5083,0;5.933,11.0083,0;4.567,10.6423,0;5.433,10.1423,0;4.067,9.7763,0;4.933,9.2763,0;4.433,8.4103,0;3.567,8.9103,0;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 ChEBI179716

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179716.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179716.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179716.sdf

Formula	C₂₀H₄₀O₂
MW	312.53
InChIKey	SMMNCBBCUVMKHP-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	15
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	-181.32825
PM7_Total_Energy_ev	-3589.80748
PM7_Electronic_Energy_ev	-26027.06754
PM7_Dipole_Debye	2.03054
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.678
PM7_LUMO_Energy_ev	1.075
PM7_COSMO_Area_square_ang	451.32
PM7_COSMO_Volue_cubic_ang	462.68
PM7_Electron_Affinity_ev	-1.075
PM7_Ionization_Energy_ev	10.678
PM7_Energy_Gap_ev	11.753
PM7_Global_Hardness_ev	5.8765
PM7_Global_Softness_ev	0.17016931847187952
PM7_Chemical_Potential_ev	-4.8015
PM7_Electronigativity_ev	4.8015
PM7_Back_Donation_Energy_ev	-1.469125
PM7_Electrophilicity_ev	1.961575959329533
OPENEYE_Name	tetradecyl hexanoate
SMILES	C(=O)(CCCCC)OCCCCCCCCCCCCCC
Canonical_SMILES	CCCCCCCCCCCCCCOC(=O)CCCCC
InChI	1/C20H40O2/c1-3-5-7-8-9-10-11-12-13-14-15-17-19-22-20(21)18-16-6-4-2/h3-19H2,1-2H3
InChI_3D	1S/C20H40O2/c1-3-5-7-8-9-10-11-12-13-14-15-17-19-22-20(21)18-16-6-4-2/h3-19H2,1-2H3
AuxInfo	1/0/N:3,2,6,5,9,8,10,11,12,13,14,15,16,17,18,7,19,4,20,1,21,22/rA:62nCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2;s3;s4;s5s7;s6;s9;s10;s11;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:;-2.5,-4.3301,0;6.5,12.9904,0;-.5,-.866,0;-2,-3.4641,0;6,12.1244,0;-1,-1.7321,0;-1.5,-2.5981,0;5.5,11.2583,0;5,10.3923,0;4.5,9.5263,0;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;-2.933,-4.0801,0;-2.067,-4.5801,0;-2.75,-4.7631,0;6.933,12.7404,0;6.067,13.2404,0;6.75,13.4234,0;-.067,-1.116,0;-.933,-.616,0;-2.433,-3.2141,0;-1.567,-3.7141,0;5.567,12.3744,0;6.433,11.8744,0;-.567,-1.9821,0;-1.433,-1.4821,0;-1.933,-2.3481,0;-1.067,-2.8481,0;5.067,11.5083,0;5.933,11.0083,0;4.567,10.6423,0;5.433,10.1423,0;4.067,9.7763,0;4.933,9.2763,0;4.433,8.4103,0;3.567,8.9103,0;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	ChEBI179716
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179716.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179716.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179716.sdf