CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186687 (101188)

Formula C₂₇H₄₈O₂

MW 404.67

InChIKey APTQJZOTWYEACL-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 77

Number_Heavy_Atoms 29

Number_Rings 0

Number_Bonds 76

Rotat_Bonds 19

Unbranched_Chain 11

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 7.81

logP 8.8697

PSA 26.3

MR 131.766

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -160.43308

PM7_Total_Energy_ev -4556.59529

PM7_Electronic_Energy_ev -46859.17444

PM7_Dipole_Debye 2.45993

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.033

PM7_LUMO_Energy_ev 0.923

PM7_COSMO_Area_square_ang 441.95

PM7_COSMO_Volue_cubic_ang 631.62

PM7_Electron_Affinity_ev -0.923

PM7_Ionization_Energy_ev 9.033

PM7_Energy_Gap_ev 9.956

PM7_Global_Hardness_ev 4.978

PM7_Global_Softness_ev 0.2008838891120932

PM7_Chemical_Potential_ev -4.055

PM7_Electronigativity_ev 4.055

PM7_Back_Donation_Energy_ev -1.2445

PM7_Electrophilicity_ev 1.6515694053836882

OPENEYE_Name [(2~{E},6~{E})-3,7,11-trimethyldodeca-2,6,10-trienyl] dodecanoate

SMILES C(=C(C)C)CCC(=CCCC(=CCOC(=O)CCCCCCCCCCC)C)C

Canonical_SMILES CCCCCCCCCCCC(=O)OC/C=C(/CC/C=C(/CCC=C(C)C)C)C

InChI 1/C27H48O2/c1-6-7-8-9-10-11-12-13-14-21-27(28)29-23-22-26(5)20-16-19-25(4)18-15-17-24(2)3/h17,19,22H,6-16,18,20-21,23H2,1-5H3

InChI_3D 1S/C27H48O2/c1-6-7-8-9-10-11-12-13-14-21-27(28)29-23-22-26(5)20-16-19-25(4)18-15-17-24(2)3/h17,19,22H,6-16,18,20-21,23H2,1-5H3/b25-19+,26-22+

AuxInfo 1/0/N:12,8,9,10,11,19,21,23,25,27,26,24,22,20,13,14,1,16,2,17,18,3,15,4,5,6,7,28,29/E:(2,3)/rA:77nCCCCCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;w2;w3;;s4;s4;s5;s6;;s1;s2;s3;s5s13;s6s14;s7;s12;s18;s19;s20;s21;s22;s23;s24;s25s26;d7;s7s15;s1;s2;s3;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;/rC:;-2.5,2.5981,0;-3.5,6.0622,0;-.5,-.866,0;-1.5,2.5981,0;-4,5.1962,0;-4,8.6603,0;0,-1.7321,0;-1.5,-.866,0;-1,3.4641,0;-5,5.1962,0;7,8.6603,0;-.5,.866,0;-3,3.4641,0;-4,6.9282,0;-1,1.7321,0;-3.5,4.3301,0;-3,8.6603,0;6,8.6603,0;-2,8.6603,0;5,8.6603,0;-1,8.6603,0;4,8.6603,0;0,8.6603,0;3,8.6603,0;1,8.6603,0;2,8.6603,0;-4.5,9.5263,0;-4.5,7.7942,0;.5,0,0;-2.75,2.1651,0;-3,6.0622,0;-.433,-1.9821,0;.433,-1.4821,0;.25,-2.1651,0;-1.5,-1.366,0;-1.5,-.366,0;-2,-.866,0;-1.433,3.7141,0;-.567,3.2141,0;-.75,3.8971,0;-5,5.6962,0;-5,4.6962,0;-5.5,5.1962,0;7,9.1603,0;7,8.1603,0;7.5,8.6603,0;-.067,1.116,0;-.933,.616,0;-2.567,3.7141,0;-3.433,3.2141,0;-4.433,6.6782,0;-3.567,7.1782,0;-.567,1.9821,0;-1.433,1.4821,0;-3.933,4.0801,0;-3.067,4.5801,0;-3,9.1603,0;-3,8.1603,0;6,8.1603,0;6,9.1603,0;-2,9.1603,0;-2,8.1603,0;5,8.1603,0;5,9.1603,0;-1,9.1603,0;-1,8.1603,0;4,8.1603,0;4,9.1603,0;0,9.1603,0;0,8.1603,0;3,8.1603,0;3,9.1603,0;1,9.1603,0;1,8.1603,0;2,8.1603,0;2,9.1603,0;

Duplicates ChEBI186687

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186687.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186687.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186687.sdf

Formula	C₂₇H₄₈O₂
MW	404.67
InChIKey	APTQJZOTWYEACL-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	77
Number_Heavy_Atoms	29
Number_Rings	0
Number_Bonds	76
Rotat_Bonds	19
Unbranched_Chain	11
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	7.81
logP	8.8697
PSA	26.3
MR	131.766
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-160.43308
PM7_Total_Energy_ev	-4556.59529
PM7_Electronic_Energy_ev	-46859.17444
PM7_Dipole_Debye	2.45993
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.033
PM7_LUMO_Energy_ev	0.923
PM7_COSMO_Area_square_ang	441.95
PM7_COSMO_Volue_cubic_ang	631.62
PM7_Electron_Affinity_ev	-0.923
PM7_Ionization_Energy_ev	9.033
PM7_Energy_Gap_ev	9.956
PM7_Global_Hardness_ev	4.978
PM7_Global_Softness_ev	0.2008838891120932
PM7_Chemical_Potential_ev	-4.055
PM7_Electronigativity_ev	4.055
PM7_Back_Donation_Energy_ev	-1.2445
PM7_Electrophilicity_ev	1.6515694053836882
OPENEYE_Name	[(2~{E},6~{E})-3,7,11-trimethyldodeca-2,6,10-trienyl] dodecanoate
SMILES	C(=C(C)C)CCC(=CCCC(=CCOC(=O)CCCCCCCCCCC)C)C
Canonical_SMILES	CCCCCCCCCCCC(=O)OC/C=C(/CC/C=C(/CCC=C(C)C)C)C
InChI	1/C27H48O2/c1-6-7-8-9-10-11-12-13-14-21-27(28)29-23-22-26(5)20-16-19-25(4)18-15-17-24(2)3/h17,19,22H,6-16,18,20-21,23H2,1-5H3
InChI_3D	1S/C27H48O2/c1-6-7-8-9-10-11-12-13-14-21-27(28)29-23-22-26(5)20-16-19-25(4)18-15-17-24(2)3/h17,19,22H,6-16,18,20-21,23H2,1-5H3/b25-19+,26-22+
AuxInfo	1/0/N:12,8,9,10,11,19,21,23,25,27,26,24,22,20,13,14,1,16,2,17,18,3,15,4,5,6,7,28,29/E:(2,3)/rA:77nCCCCCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;w2;w3;;s4;s4;s5;s6;;s1;s2;s3;s5s13;s6s14;s7;s12;s18;s19;s20;s21;s22;s23;s24;s25s26;d7;s7s15;s1;s2;s3;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;/rC:;-2.5,2.5981,0;-3.5,6.0622,0;-.5,-.866,0;-1.5,2.5981,0;-4,5.1962,0;-4,8.6603,0;0,-1.7321,0;-1.5,-.866,0;-1,3.4641,0;-5,5.1962,0;7,8.6603,0;-.5,.866,0;-3,3.4641,0;-4,6.9282,0;-1,1.7321,0;-3.5,4.3301,0;-3,8.6603,0;6,8.6603,0;-2,8.6603,0;5,8.6603,0;-1,8.6603,0;4,8.6603,0;0,8.6603,0;3,8.6603,0;1,8.6603,0;2,8.6603,0;-4.5,9.5263,0;-4.5,7.7942,0;.5,0,0;-2.75,2.1651,0;-3,6.0622,0;-.433,-1.9821,0;.433,-1.4821,0;.25,-2.1651,0;-1.5,-1.366,0;-1.5,-.366,0;-2,-.866,0;-1.433,3.7141,0;-.567,3.2141,0;-.75,3.8971,0;-5,5.6962,0;-5,4.6962,0;-5.5,5.1962,0;7,9.1603,0;7,8.1603,0;7.5,8.6603,0;-.067,1.116,0;-.933,.616,0;-2.567,3.7141,0;-3.433,3.2141,0;-4.433,6.6782,0;-3.567,7.1782,0;-.567,1.9821,0;-1.433,1.4821,0;-3.933,4.0801,0;-3.067,4.5801,0;-3,9.1603,0;-3,8.1603,0;6,8.1603,0;6,9.1603,0;-2,9.1603,0;-2,8.1603,0;5,8.1603,0;5,9.1603,0;-1,9.1603,0;-1,8.1603,0;4,8.1603,0;4,9.1603,0;0,9.1603,0;0,8.1603,0;3,8.1603,0;3,9.1603,0;1,9.1603,0;1,8.1603,0;2,8.1603,0;2,9.1603,0;
Duplicates	ChEBI186687
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186687.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186687.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186500-0000186749/ChEBI186687.sdf