CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192229 (105880)

Formula C₂₀H₃₄O₂

MW 306.49

InChIKey VNRWOSFYACMRHX-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 22

Number_Rings 0

Number_Bonds 55

Rotat_Bonds 15

Unbranched_Chain 17

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 5.53

logP 6.139

PSA 26.3

MR 98.117

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -111.37911

PM7_Total_Energy_ev -3506.48288

PM7_Electronic_Energy_ev -29811.28489

PM7_Dipole_Debye 1.91377

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.517

PM7_LUMO_Energy_ev 0.963

PM7_COSMO_Area_square_ang 357.21

PM7_COSMO_Volue_cubic_ang 465.36

PM7_Electron_Affinity_ev -0.963

PM7_Ionization_Energy_ev 9.517

PM7_Energy_Gap_ev 10.48

PM7_Global_Hardness_ev 5.24

PM7_Global_Softness_ev 0.19083969465648856

PM7_Chemical_Potential_ev -4.277

PM7_Electronigativity_ev 4.277

PM7_Back_Donation_Energy_ev -1.31

PM7_Electrophilicity_ev 1.7454894083969466

OPENEYE_Name ethyl (5~{Z},9~{Z},12~{Z})-octadeca-5,9,12-trienoate

SMILES C(=CCCC=CCCCC(=O)OCC)CC=CCCCCC

Canonical_SMILES CCCCC/C=CC/C=CCC/C=CCCCC(=O)OCC

InChI 1/C20H34O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22-4-2/h8-9,11-12,15-16H,3-7,10,13-14,17-19H2,1-2H3

InChI_3D 1S/C20H34O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22-4-2/h8-9,11-12,15-16H,3-7,10,13-14,17-19H2,1-2H3/b9-8-,12-11-,16-15-

AuxInfo 1/0/N:8,9,16,20,19,18,13,4,2,10,1,3,11,12,5,6,14,17,15,7,21,22/rA:56nCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;w5;;;;s1s2;s3;s5s11;s4;s6;s7;s8;s14s15;s13;s16s18;s9;d7;s7s20;s1;s2;s3;s4;s5;s6;s8;s8;s8;s9;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;1,-3.4641,0;.5,-4.3301,0;2.5,-7.7942,0;4.5,2.5981,0;4.5,-9.5263,0;-.5,.866,0;0,-1.7321,0;.5,-2.5981,0;.5,2.5981,0;1,-5.1962,0;2,-6.9282,0;3.5,2.5981,0;1.5,-6.0622,0;1.5,2.5981,0;2.5,2.5981,0;4,-8.6603,0;2,-8.6603,0;3.5,-7.7942,0;.5,0,0;-1.5,1.7321,0;-1,-.866,0;-.75,3.0311,0;1.5,-3.4641,0;0,-4.3301,0;4.5,2.0981,0;4.5,3.0981,0;5,2.5981,0;4.933,-9.2763,0;4.067,-9.7763,0;4.75,-9.9593,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;.067,-2.8481,0;.933,-2.3481,0;.5,2.0981,0;.5,3.0981,0;1.433,-4.9462,0;.567,-5.4462,0;1.567,-7.1782,0;2.433,-6.6782,0;3.5,3.0981,0;3.5,2.0981,0;1.933,-5.8122,0;1.067,-6.3122,0;1.5,2.0981,0;1.5,3.0981,0;2.5,3.0981,0;2.5,2.0981,0;3.567,-8.9103,0;4.433,-8.4103,0;

Duplicates ChEBI192229

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192229.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192229.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192229.sdf

Formula	C₂₀H₃₄O₂
MW	306.49
InChIKey	VNRWOSFYACMRHX-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	22
Number_Rings	0
Number_Bonds	55
Rotat_Bonds	15
Unbranched_Chain	17
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	5.53
logP	6.139
PSA	26.3
MR	98.117
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-111.37911
PM7_Total_Energy_ev	-3506.48288
PM7_Electronic_Energy_ev	-29811.28489
PM7_Dipole_Debye	1.91377
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.517
PM7_LUMO_Energy_ev	0.963
PM7_COSMO_Area_square_ang	357.21
PM7_COSMO_Volue_cubic_ang	465.36
PM7_Electron_Affinity_ev	-0.963
PM7_Ionization_Energy_ev	9.517
PM7_Energy_Gap_ev	10.48
PM7_Global_Hardness_ev	5.24
PM7_Global_Softness_ev	0.19083969465648856
PM7_Chemical_Potential_ev	-4.277
PM7_Electronigativity_ev	4.277
PM7_Back_Donation_Energy_ev	-1.31
PM7_Electrophilicity_ev	1.7454894083969466
OPENEYE_Name	ethyl (5~{Z},9~{Z},12~{Z})-octadeca-5,9,12-trienoate
SMILES	C(=CCCC=CCCCC(=O)OCC)CC=CCCCCC
Canonical_SMILES	CCCCC/C=CC/C=CCC/C=CCCCC(=O)OCC
InChI	1/C20H34O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22-4-2/h8-9,11-12,15-16H,3-7,10,13-14,17-19H2,1-2H3
InChI_3D	1S/C20H34O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22-4-2/h8-9,11-12,15-16H,3-7,10,13-14,17-19H2,1-2H3/b9-8-,12-11-,16-15-
AuxInfo	1/0/N:8,9,16,20,19,18,13,4,2,10,1,3,11,12,5,6,14,17,15,7,21,22/rA:56nCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;w5;;;;s1s2;s3;s5s11;s4;s6;s7;s8;s14s15;s13;s16s18;s9;d7;s7s20;s1;s2;s3;s4;s5;s6;s8;s8;s8;s9;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;1,-3.4641,0;.5,-4.3301,0;2.5,-7.7942,0;4.5,2.5981,0;4.5,-9.5263,0;-.5,.866,0;0,-1.7321,0;.5,-2.5981,0;.5,2.5981,0;1,-5.1962,0;2,-6.9282,0;3.5,2.5981,0;1.5,-6.0622,0;1.5,2.5981,0;2.5,2.5981,0;4,-8.6603,0;2,-8.6603,0;3.5,-7.7942,0;.5,0,0;-1.5,1.7321,0;-1,-.866,0;-.75,3.0311,0;1.5,-3.4641,0;0,-4.3301,0;4.5,2.0981,0;4.5,3.0981,0;5,2.5981,0;4.933,-9.2763,0;4.067,-9.7763,0;4.75,-9.9593,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;.067,-2.8481,0;.933,-2.3481,0;.5,2.0981,0;.5,3.0981,0;1.433,-4.9462,0;.567,-5.4462,0;1.567,-7.1782,0;2.433,-6.6782,0;3.5,3.0981,0;3.5,2.0981,0;1.933,-5.8122,0;1.067,-6.3122,0;1.5,2.0981,0;1.5,3.0981,0;2.5,3.0981,0;2.5,2.0981,0;3.567,-8.9103,0;4.433,-8.4103,0;
Duplicates	ChEBI192229
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192229.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192229.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192229.sdf