CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180348 (96211)

Formula C₂₀H₃₆O₂

MW 308.5

InChIKey KFXARGMQYWECBV-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 6.73

logP 6.363

PSA 26.3

MR 98.591

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -136.41748

PM7_Total_Energy_ev -3534.24054

PM7_Electronic_Energy_ev -30427.89239

PM7_Dipole_Debye 2.25413

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.447

PM7_LUMO_Energy_ev 1.023

PM7_COSMO_Area_square_ang 361.83

PM7_COSMO_Volue_cubic_ang 472.08

PM7_Electron_Affinity_ev -1.023

PM7_Ionization_Energy_ev 9.447

PM7_Energy_Gap_ev 10.47

PM7_Global_Hardness_ev 5.235

PM7_Global_Softness_ev 0.19102196752626552

PM7_Chemical_Potential_ev -4.212

PM7_Electronigativity_ev 4.212

PM7_Back_Donation_Energy_ev -1.30875

PM7_Electrophilicity_ev 1.6944550143266475

OPENEYE_Name [(9~{Z},12~{Z})-octadeca-9,12-dienyl] acetate

SMILES C(=CCCCCC)CC=CCCCCCCCCOC(=O)C

Canonical_SMILES CCCCC/C=CC/C=CCCCCCCCCOC(=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/h7-8,10-11H,3-6,9,12-19H2,1-2H3

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/h7-8,10-11H,3-6,9,12-19H2,1-2H3/b8-7-,11-10-

AuxInfo 1/0/N:7,6,11,14,12,9,3,1,8,2,4,10,13,15,16,17,18,19,20,5,21,22/rA:58nCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;s5;;s1s2;s3;s4;s7;s9;s10;s11s12;s13;s15;s16;s17;s18;s19;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:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;-6,10.3923,0;-6.5,9.5263,0;2,-5.1962,0;-.5,.866,0;0,-1.7321,0;-1,3.4641,0;1.5,-4.3301,0;.5,-2.5981,0;-1.5,4.3301,0;1,-3.4641,0;-2,5.1962,0;-2.5,6.0622,0;-3,6.9282,0;-3.5,7.7942,0;-4,8.6603,0;-4.5,9.5263,0;-6.5,11.2583,0;-5,10.3923,0;.5,0,0;-1.5,1.7321,0;-1,-.866,0;0,2.5981,0;-6.933,9.7763,0;-6.067,9.2763,0;-6.75,9.0933,0;1.567,-5.4462,0;2.433,-4.9462,0;2.25,-5.6292,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;-1.433,3.2141,0;-.567,3.7141,0;1.933,-4.0801,0;1.067,-4.5801,0;.067,-2.8481,0;.933,-2.3481,0;-1.933,4.0801,0;-1.067,4.5801,0;1.433,-3.2141,0;.567,-3.7141,0;-2.433,4.9462,0;-1.567,5.4462,0;-2.933,5.8122,0;-2.067,6.3122,0;-3.433,6.6782,0;-2.567,7.1782,0;-3.933,7.5442,0;-3.067,8.0442,0;-4.433,8.4103,0;-3.567,8.9103,0;-4.933,9.2763,0;-4.067,9.7763,0;

Duplicates ChEBI180348

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180348.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180348.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180348.sdf

Formula	C₂₀H₃₆O₂
MW	308.5
InChIKey	KFXARGMQYWECBV-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	6.73
logP	6.363
PSA	26.3
MR	98.591
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-136.41748
PM7_Total_Energy_ev	-3534.24054
PM7_Electronic_Energy_ev	-30427.89239
PM7_Dipole_Debye	2.25413
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.447
PM7_LUMO_Energy_ev	1.023
PM7_COSMO_Area_square_ang	361.83
PM7_COSMO_Volue_cubic_ang	472.08
PM7_Electron_Affinity_ev	-1.023
PM7_Ionization_Energy_ev	9.447
PM7_Energy_Gap_ev	10.47
PM7_Global_Hardness_ev	5.235
PM7_Global_Softness_ev	0.19102196752626552
PM7_Chemical_Potential_ev	-4.212
PM7_Electronigativity_ev	4.212
PM7_Back_Donation_Energy_ev	-1.30875
PM7_Electrophilicity_ev	1.6944550143266475
OPENEYE_Name	[(9~{Z},12~{Z})-octadeca-9,12-dienyl] acetate
SMILES	C(=CCCCCC)CC=CCCCCCCCCOC(=O)C
Canonical_SMILES	CCCCC/C=CC/C=CCCCCCCCCOC(=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/h7-8,10-11H,3-6,9,12-19H2,1-2H3
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/h7-8,10-11H,3-6,9,12-19H2,1-2H3/b8-7-,11-10-
AuxInfo	1/0/N:7,6,11,14,12,9,3,1,8,2,4,10,13,15,16,17,18,19,20,5,21,22/rA:58nCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;s5;;s1s2;s3;s4;s7;s9;s10;s11s12;s13;s15;s16;s17;s18;s19;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:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;-6,10.3923,0;-6.5,9.5263,0;2,-5.1962,0;-.5,.866,0;0,-1.7321,0;-1,3.4641,0;1.5,-4.3301,0;.5,-2.5981,0;-1.5,4.3301,0;1,-3.4641,0;-2,5.1962,0;-2.5,6.0622,0;-3,6.9282,0;-3.5,7.7942,0;-4,8.6603,0;-4.5,9.5263,0;-6.5,11.2583,0;-5,10.3923,0;.5,0,0;-1.5,1.7321,0;-1,-.866,0;0,2.5981,0;-6.933,9.7763,0;-6.067,9.2763,0;-6.75,9.0933,0;1.567,-5.4462,0;2.433,-4.9462,0;2.25,-5.6292,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;-1.433,3.2141,0;-.567,3.7141,0;1.933,-4.0801,0;1.067,-4.5801,0;.067,-2.8481,0;.933,-2.3481,0;-1.933,4.0801,0;-1.067,4.5801,0;1.433,-3.2141,0;.567,-3.7141,0;-2.433,4.9462,0;-1.567,5.4462,0;-2.933,5.8122,0;-2.067,6.3122,0;-3.433,6.6782,0;-2.567,7.1782,0;-3.933,7.5442,0;-3.067,8.0442,0;-4.433,8.4103,0;-3.567,8.9103,0;-4.933,9.2763,0;-4.067,9.7763,0;
Duplicates	ChEBI180348
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180348.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180348.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180348.sdf