CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184168 (98900)

Formula C₂₁H₄₀O₂

MW 324.55

InChIKey ZYMJMSWGXGHNKM-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 63

Number_Heavy_Atoms 23

Number_Rings 0

Number_Bonds 62

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 7.79

logP 6.9771

PSA 26.3

MR 103.872

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -163.80044

PM7_Total_Energy_ev -3711.96981

PM7_Electronic_Energy_ev -30215.43132

PM7_Dipole_Debye 1.58019

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.781

PM7_LUMO_Energy_ev 1.071

PM7_COSMO_Area_square_ang 426.17

PM7_COSMO_Volue_cubic_ang 492.81

PM7_Electron_Affinity_ev -1.071

PM7_Ionization_Energy_ev 9.781

PM7_Energy_Gap_ev 10.852

PM7_Global_Hardness_ev 5.426

PM7_Global_Softness_ev 0.18429782528566163

PM7_Chemical_Potential_ev -4.355

PM7_Electronigativity_ev 4.355

PM7_Back_Donation_Energy_ev -1.3565

PM7_Electrophilicity_ev 1.7476985809067453

OPENEYE_Name 3-methylbut-3-enyl hexadecanoate

SMILES C=C(C)CCOC(=O)CCCCCCCCCCCCCCC

Canonical_SMILES CCCCCCCCCCCCCCCC(=O)OCCC(=C)C

InChI 1/C21H40O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(22)23-19-18-20(2)3/h2,4-19H2,1,3H3

InChI_3D 1S/C21H40O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(22)23-19-18-20(2)3/h2,4-19H2,1,3H3

AuxInfo 1/0/N:5,1,4,8,10,12,14,16,18,20,19,17,15,13,11,9,7,6,21,2,3,22,23/rA:63nCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s2;;s2;s3;s5;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18s19;s6;d3;s3s21;s1;s1;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;s19;s20;s20;s21;s21;/rC:;1,0,0;3.5,-2.5981,0;1.5,.866,0;11,10.3923,0;1.5,-.866,0;4,-1.7321,0;10.5,9.5263,0;4.5,-.866,0;10,8.6603,0;5,0,0;9.5,7.7942,0;5.5,.866,0;9,6.9282,0;6,1.7321,0;8.5,6.0622,0;6.5,2.5981,0;8,5.1962,0;7,3.4641,0;7.5,4.3301,0;2,-1.7321,0;4,-3.4641,0;2.5,-2.5981,0;-.25,-.433,0;-.25,.433,0;1.933,.616,0;1.067,1.116,0;1.75,1.299,0;11.433,10.1423,0;10.567,10.6423,0;11.25,10.8253,0;1.933,-.616,0;1.067,-1.116,0;4.433,-1.9821,0;3.567,-1.4821,0;10.067,9.7763,0;10.933,9.2763,0;4.933,-1.116,0;4.067,-.616,0;9.567,8.9103,0;10.433,8.4103,0;5.433,-.25,0;4.567,.25,0;9.067,8.0442,0;9.933,7.5442,0;5.933,.616,0;5.067,1.116,0;8.567,7.1782,0;9.433,6.6782,0;6.433,1.4821,0;5.567,1.9821,0;8.067,6.3122,0;8.933,5.8122,0;6.933,2.3481,0;6.067,2.8481,0;7.567,5.4462,0;8.433,4.9462,0;7.433,3.2141,0;6.567,3.7141,0;7.067,4.5801,0;7.933,4.0801,0;2.433,-1.4821,0;1.567,-1.9821,0;

Duplicates ChEBI184168

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184168.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184168.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184168.sdf

Formula	C₂₁H₄₀O₂
MW	324.55
InChIKey	ZYMJMSWGXGHNKM-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	63
Number_Heavy_Atoms	23
Number_Rings	0
Number_Bonds	62
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	7.79
logP	6.9771
PSA	26.3
MR	103.872
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-163.80044
PM7_Total_Energy_ev	-3711.96981
PM7_Electronic_Energy_ev	-30215.43132
PM7_Dipole_Debye	1.58019
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.781
PM7_LUMO_Energy_ev	1.071
PM7_COSMO_Area_square_ang	426.17
PM7_COSMO_Volue_cubic_ang	492.81
PM7_Electron_Affinity_ev	-1.071
PM7_Ionization_Energy_ev	9.781
PM7_Energy_Gap_ev	10.852
PM7_Global_Hardness_ev	5.426
PM7_Global_Softness_ev	0.18429782528566163
PM7_Chemical_Potential_ev	-4.355
PM7_Electronigativity_ev	4.355
PM7_Back_Donation_Energy_ev	-1.3565
PM7_Electrophilicity_ev	1.7476985809067453
OPENEYE_Name	3-methylbut-3-enyl hexadecanoate
SMILES	C=C(C)CCOC(=O)CCCCCCCCCCCCCCC
Canonical_SMILES	CCCCCCCCCCCCCCCC(=O)OCCC(=C)C
InChI	1/C21H40O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(22)23-19-18-20(2)3/h2,4-19H2,1,3H3
InChI_3D	1S/C21H40O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(22)23-19-18-20(2)3/h2,4-19H2,1,3H3
AuxInfo	1/0/N:5,1,4,8,10,12,14,16,18,20,19,17,15,13,11,9,7,6,21,2,3,22,23/rA:63nCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s2;;s2;s3;s5;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18s19;s6;d3;s3s21;s1;s1;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;s19;s20;s20;s21;s21;/rC:;1,0,0;3.5,-2.5981,0;1.5,.866,0;11,10.3923,0;1.5,-.866,0;4,-1.7321,0;10.5,9.5263,0;4.5,-.866,0;10,8.6603,0;5,0,0;9.5,7.7942,0;5.5,.866,0;9,6.9282,0;6,1.7321,0;8.5,6.0622,0;6.5,2.5981,0;8,5.1962,0;7,3.4641,0;7.5,4.3301,0;2,-1.7321,0;4,-3.4641,0;2.5,-2.5981,0;-.25,-.433,0;-.25,.433,0;1.933,.616,0;1.067,1.116,0;1.75,1.299,0;11.433,10.1423,0;10.567,10.6423,0;11.25,10.8253,0;1.933,-.616,0;1.067,-1.116,0;4.433,-1.9821,0;3.567,-1.4821,0;10.067,9.7763,0;10.933,9.2763,0;4.933,-1.116,0;4.067,-.616,0;9.567,8.9103,0;10.433,8.4103,0;5.433,-.25,0;4.567,.25,0;9.067,8.0442,0;9.933,7.5442,0;5.933,.616,0;5.067,1.116,0;8.567,7.1782,0;9.433,6.6782,0;6.433,1.4821,0;5.567,1.9821,0;8.067,6.3122,0;8.933,5.8122,0;6.933,2.3481,0;6.067,2.8481,0;7.567,5.4462,0;8.433,4.9462,0;7.433,3.2141,0;6.567,3.7141,0;7.067,4.5801,0;7.933,4.0801,0;2.433,-1.4821,0;1.567,-1.9821,0;
Duplicates	ChEBI184168
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184168.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184168.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184168.sdf