CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180342 (96210)

Formula C₂₀H₃₆O₂

MW 308.5

InChIKey VVJPJXKHBZNADP-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 22

Number_Rings 0

Number_Bonds 57

Rotat_Bonds 16

Unbranched_Chain 19

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 6.32

logP 6.363

PSA 26.3

MR 98.591

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -132.39372

PM7_Total_Energy_ev -3534.26911

PM7_Electronic_Energy_ev -26900.34433

PM7_Dipole_Debye 2.2925

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.616

PM7_LUMO_Energy_ev 1.066

PM7_COSMO_Area_square_ang 417.54

PM7_COSMO_Volue_cubic_ang 463.4

PM7_Electron_Affinity_ev -1.066

PM7_Ionization_Energy_ev 9.616

PM7_Energy_Gap_ev 10.682

PM7_Global_Hardness_ev 5.341

PM7_Global_Softness_ev 0.1872308556450103

PM7_Chemical_Potential_ev -4.275

PM7_Electronigativity_ev 4.275

PM7_Back_Donation_Energy_ev -1.33525

PM7_Electrophilicity_ev 1.7108804530986708

OPENEYE_Name [(3~{Z},13~{E})-octadeca-3,13-dienyl] acetate

SMILES C(=CCCCCCCCCC=CCCOC(=O)C)CCCC

Canonical_SMILES CCCC/C=C/CCCCCCCC/C=CCCOC(=O)C

InChI 1/C20H36O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-20(2)21/h6-7,16-17H,3-5,8-15,18-19H2,1-2H3

InChI_3D 1S/C20H36O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-20(2)21/h6-7,16-17H,3-5,8-15,18-19H2,1-2H3/b7-6+,17-16-

AuxInfo 1/0/N:7,6,12,13,8,1,2,9,14,16,18,19,17,15,10,3,4,11,20,5,21,22/rA:58nCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;w3;;s5;;s1;s2;s3;s4;s7;s8s12;s9;s10;s14;s15;s16;s17s18;s11;d5;s5s20;s1;s2;s3;s4;s6;s6;s6;s7;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,-.866,0;4,-8.6603,0;3.5,-9.5263,0;6,-12.1244,0;6.5,-12.9904,0;-2,3.4641,0;-.5,.866,0;0,-1.7321,0;3.5,-7.7942,0;4,-10.3923,0;-1.5,2.5981,0;-1,1.7321,0;.5,-2.5981,0;3,-6.9282,0;1,-3.4641,0;2.5,-6.0622,0;1.5,-4.3301,0;2,-5.1962,0;4.5,-11.2583,0;6.5,-11.2583,0;5,-12.1244,0;.5,0,0;-1,-.866,0;4.5,-8.6603,0;3,-9.5263,0;6.933,-12.7404,0;6.067,-13.2404,0;6.75,-13.4234,0;-1.567,3.7141,0;-2.433,3.2141,0;-2.25,3.8971,0;-.067,1.116,0;-.933,.616,0;.433,-1.4821,0;-.433,-1.9821,0;3.067,-8.0442,0;3.933,-7.5442,0;4.433,-10.1423,0;3.567,-10.6423,0;-1.933,2.3481,0;-1.067,2.8481,0;-.567,1.9821,0;-1.433,1.4821,0;.933,-2.3481,0;.067,-2.8481,0;2.567,-7.1782,0;3.433,-6.6782,0;1.433,-3.2141,0;.567,-3.7141,0;2.067,-6.3122,0;2.933,-5.8122,0;1.933,-4.0801,0;1.067,-4.5801,0;1.567,-5.4462,0;2.433,-4.9462,0;4.933,-11.0083,0;4.067,-11.5083,0;

Duplicates ChEBI180342;ChEBI180344;ChEBI180345;ChEBI180347

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180342.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180342.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180342.sdf

Formula	C₂₀H₃₆O₂
MW	308.5
InChIKey	VVJPJXKHBZNADP-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	22
Number_Rings	0
Number_Bonds	57
Rotat_Bonds	16
Unbranched_Chain	19
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	6.32
logP	6.363
PSA	26.3
MR	98.591
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-132.39372
PM7_Total_Energy_ev	-3534.26911
PM7_Electronic_Energy_ev	-26900.34433
PM7_Dipole_Debye	2.2925
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.616
PM7_LUMO_Energy_ev	1.066
PM7_COSMO_Area_square_ang	417.54
PM7_COSMO_Volue_cubic_ang	463.4
PM7_Electron_Affinity_ev	-1.066
PM7_Ionization_Energy_ev	9.616
PM7_Energy_Gap_ev	10.682
PM7_Global_Hardness_ev	5.341
PM7_Global_Softness_ev	0.1872308556450103
PM7_Chemical_Potential_ev	-4.275
PM7_Electronigativity_ev	4.275
PM7_Back_Donation_Energy_ev	-1.33525
PM7_Electrophilicity_ev	1.7108804530986708
OPENEYE_Name	[(3~{Z},13~{E})-octadeca-3,13-dienyl] acetate
SMILES	C(=CCCCCCCCCC=CCCOC(=O)C)CCCC
Canonical_SMILES	CCCC/C=C/CCCCCCCC/C=CCCOC(=O)C
InChI	1/C20H36O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-20(2)21/h6-7,16-17H,3-5,8-15,18-19H2,1-2H3
InChI_3D	1S/C20H36O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-20(2)21/h6-7,16-17H,3-5,8-15,18-19H2,1-2H3/b7-6+,17-16-
AuxInfo	1/0/N:7,6,12,13,8,1,2,9,14,16,18,19,17,15,10,3,4,11,20,5,21,22/rA:58nCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;w3;;s5;;s1;s2;s3;s4;s7;s8s12;s9;s10;s14;s15;s16;s17s18;s11;d5;s5s20;s1;s2;s3;s4;s6;s6;s6;s7;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,-.866,0;4,-8.6603,0;3.5,-9.5263,0;6,-12.1244,0;6.5,-12.9904,0;-2,3.4641,0;-.5,.866,0;0,-1.7321,0;3.5,-7.7942,0;4,-10.3923,0;-1.5,2.5981,0;-1,1.7321,0;.5,-2.5981,0;3,-6.9282,0;1,-3.4641,0;2.5,-6.0622,0;1.5,-4.3301,0;2,-5.1962,0;4.5,-11.2583,0;6.5,-11.2583,0;5,-12.1244,0;.5,0,0;-1,-.866,0;4.5,-8.6603,0;3,-9.5263,0;6.933,-12.7404,0;6.067,-13.2404,0;6.75,-13.4234,0;-1.567,3.7141,0;-2.433,3.2141,0;-2.25,3.8971,0;-.067,1.116,0;-.933,.616,0;.433,-1.4821,0;-.433,-1.9821,0;3.067,-8.0442,0;3.933,-7.5442,0;4.433,-10.1423,0;3.567,-10.6423,0;-1.933,2.3481,0;-1.067,2.8481,0;-.567,1.9821,0;-1.433,1.4821,0;.933,-2.3481,0;.067,-2.8481,0;2.567,-7.1782,0;3.433,-6.6782,0;1.433,-3.2141,0;.567,-3.7141,0;2.067,-6.3122,0;2.933,-5.8122,0;1.933,-4.0801,0;1.067,-4.5801,0;1.567,-5.4462,0;2.433,-4.9462,0;4.933,-11.0083,0;4.067,-11.5083,0;
Duplicates	ChEBI180342;ChEBI180344;ChEBI180345;ChEBI180347
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180342.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180342.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180342.sdf