CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183738 (98517)

Formula C₂₀H₃₄O₂

MW 306.49

InChIKey MJLYTDAIYLGSRZ-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 5.94

logP 6.139

PSA 26.3

MR 98.117

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -109.41175

PM7_Total_Energy_ev -3506.48143

PM7_Electronic_Energy_ev -29156.48055

PM7_Dipole_Debye 1.93121

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.576

PM7_LUMO_Energy_ev 0.938

PM7_COSMO_Area_square_ang 366.66

PM7_COSMO_Volue_cubic_ang 471.34

PM7_Electron_Affinity_ev -0.938

PM7_Ionization_Energy_ev 9.576

PM7_Energy_Gap_ev 10.514

PM7_Global_Hardness_ev 5.257

PM7_Global_Softness_ev 0.19022256039566293

PM7_Chemical_Potential_ev -4.319

PM7_Electronigativity_ev 4.319

PM7_Back_Donation_Energy_ev -1.31425

PM7_Electrophilicity_ev 1.7741830892143808

OPENEYE_Name ethyl (6~{Z},9~{Z},12~{Z})-octadeca-6,9,12-trienoate

SMILES C(=CCC=CCCCCC)CC=CCCCCC(=O)OCC

Canonical_SMILES CCCCC/C=CC/C=CC/C=CCCCCC(=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/h8-9,11-12,14-15H,3-7,10,13,16-19H2,1-2H3

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/h8-9,11-12,14-15H,3-7,10,13,16-19H2,1-2H3/b9-8-,12-11-,15-14-

AuxInfo 1/0/N:8,9,15,20,19,17,13,6,4,11,2,1,10,3,5,12,16,18,14,7,21,22/rA:56nCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;;;s1s3;s2s4;s5;s6;s7;s8;s12;s13;s14s16;s15s17;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:;-.5,-.866,0;-1,1.7321,0;-2.5,-.866,0;-.5,2.5981,0;-3,-1.7321,0;-3,6.9282,0;-.5,-6.0622,0;-5,8.6603,0;-.5,.866,0;-1.5,-.866,0;-1,3.4641,0;-2.5,-2.5981,0;-2.5,6.0622,0;-1,-5.1962,0;-1.5,4.3301,0;-2,-3.4641,0;-2,5.1962,0;-1.5,-4.3301,0;-4.5,7.7942,0;-2.5,7.7942,0;-4,6.9282,0;.5,0,0;-.25,-1.299,0;-1.5,1.7321,0;-2.75,-.433,0;0,2.5981,0;-3.5,-1.7321,0;-.067,-5.8122,0;-.933,-6.3122,0;-.25,-6.4952,0;-5.433,8.4103,0;-4.567,8.9103,0;-5.25,9.0933,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;-1.433,3.2141,0;-.567,3.7141,0;-2.067,-2.3481,0;-2.933,-2.8481,0;-2.067,6.3122,0;-2.933,5.8122,0;-1.433,-5.4462,0;-.567,-4.9462,0;-1.933,4.0801,0;-1.067,4.5801,0;-1.567,-3.2141,0;-2.433,-3.7141,0;-1.567,5.4462,0;-2.433,4.9462,0;-1.933,-4.5801,0;-1.067,-4.0801,0;-4.067,8.0442,0;-4.933,7.5442,0;

Duplicates ChEBI183738

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183738.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183738.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183738.sdf

Formula	C₂₀H₃₄O₂
MW	306.49
InChIKey	MJLYTDAIYLGSRZ-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	5.94
logP	6.139
PSA	26.3
MR	98.117
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-109.41175
PM7_Total_Energy_ev	-3506.48143
PM7_Electronic_Energy_ev	-29156.48055
PM7_Dipole_Debye	1.93121
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.576
PM7_LUMO_Energy_ev	0.938
PM7_COSMO_Area_square_ang	366.66
PM7_COSMO_Volue_cubic_ang	471.34
PM7_Electron_Affinity_ev	-0.938
PM7_Ionization_Energy_ev	9.576
PM7_Energy_Gap_ev	10.514
PM7_Global_Hardness_ev	5.257
PM7_Global_Softness_ev	0.19022256039566293
PM7_Chemical_Potential_ev	-4.319
PM7_Electronigativity_ev	4.319
PM7_Back_Donation_Energy_ev	-1.31425
PM7_Electrophilicity_ev	1.7741830892143808
OPENEYE_Name	ethyl (6~{Z},9~{Z},12~{Z})-octadeca-6,9,12-trienoate
SMILES	C(=CCC=CCCCCC)CC=CCCCCC(=O)OCC
Canonical_SMILES	CCCCC/C=CC/C=CC/C=CCCCCC(=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/h8-9,11-12,14-15H,3-7,10,13,16-19H2,1-2H3
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/h8-9,11-12,14-15H,3-7,10,13,16-19H2,1-2H3/b9-8-,12-11-,15-14-
AuxInfo	1/0/N:8,9,15,20,19,17,13,6,4,11,2,1,10,3,5,12,16,18,14,7,21,22/rA:56nCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;;;s1s3;s2s4;s5;s6;s7;s8;s12;s13;s14s16;s15s17;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:;-.5,-.866,0;-1,1.7321,0;-2.5,-.866,0;-.5,2.5981,0;-3,-1.7321,0;-3,6.9282,0;-.5,-6.0622,0;-5,8.6603,0;-.5,.866,0;-1.5,-.866,0;-1,3.4641,0;-2.5,-2.5981,0;-2.5,6.0622,0;-1,-5.1962,0;-1.5,4.3301,0;-2,-3.4641,0;-2,5.1962,0;-1.5,-4.3301,0;-4.5,7.7942,0;-2.5,7.7942,0;-4,6.9282,0;.5,0,0;-.25,-1.299,0;-1.5,1.7321,0;-2.75,-.433,0;0,2.5981,0;-3.5,-1.7321,0;-.067,-5.8122,0;-.933,-6.3122,0;-.25,-6.4952,0;-5.433,8.4103,0;-4.567,8.9103,0;-5.25,9.0933,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;-1.433,3.2141,0;-.567,3.7141,0;-2.067,-2.3481,0;-2.933,-2.8481,0;-2.067,6.3122,0;-2.933,5.8122,0;-1.433,-5.4462,0;-.567,-4.9462,0;-1.933,4.0801,0;-1.067,4.5801,0;-1.567,-3.2141,0;-2.433,-3.7141,0;-1.567,5.4462,0;-2.433,4.9462,0;-1.933,-4.5801,0;-1.067,-4.0801,0;-4.067,8.0442,0;-4.933,7.5442,0;
Duplicates	ChEBI183738
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183738.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183738.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183500-0000183749/ChEBI183738.sdf