CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI36202 (11759)

Formula C₂₀H₃₄O₂

MW 306.49

InChIKey MZHLWKPZCXLYSL-PKSOQXRJNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 22

Number_Rings 0

Number_Bonds 55

Rotat_Bonds 16

Unbranched_Chain 19

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 5.38

logP 6.4407

PSA 37.3

MR 98.6038

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -116.08127

PM7_Total_Energy_ev -3506.75016

PM7_Electronic_Energy_ev -29421.27484

PM7_Dipole_Debye 1.8196

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.453

PM7_LUMO_Energy_ev 0.889

PM7_COSMO_Area_square_ang 365.94

PM7_COSMO_Volue_cubic_ang 465

PM7_Electron_Affinity_ev -0.889

PM7_Ionization_Energy_ev 9.453

PM7_Energy_Gap_ev 10.342

PM7_Global_Hardness_ev 5.171

PM7_Global_Softness_ev 0.19338619222587508

PM7_Chemical_Potential_ev -4.282

PM7_Electronigativity_ev 4.282

PM7_Back_Donation_Energy_ev -1.29275

PM7_Electrophilicity_ev 1.7729185844130728

OPENEYE_Name (5~{Z},8~{Z},14~{Z})-icosa-5,8,14-trienoic acid

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

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

InChI 1/C20H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7,12-13,15-16H,2-5,8-11,14,17-19H2,1H3,(H,21,22)/f/h21H

InChI_3D 1S/C20H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7,12-13,15-16H,2-5,8-11,14,17-19H2,1H3,(H,21,22)/b7-6-,13-12-,16-15-

AuxInfo 1/1/N:8,15,20,19,13,6,5,12,18,17,11,4,2,9,1,3,10,16,14,7,21,22/E:(21,22)/F:8,15,20,19,13,6,5,12,18,17,11,4,2,9,1,3,10,16,14,7,22,21/rA:56nCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;w5;;;s1s2;s3;s4;s5;s6;s7;s8;s10s14;s11;s12s17;s13;s15s19;d7;s7;s1;s2;s3;s4;s5;s6;s8;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;s22;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;-3,6.9282,0;-2.5,7.7942,0;1.5,-4.3301,0;-5,12.1244,0;-.5,.866,0;0,-1.7321,0;-1,3.4641,0;-2.5,6.0622,0;-3,8.6603,0;1,-3.4641,0;-4.5,11.2583,0;.5,-2.5981,0;-1.5,4.3301,0;-2,5.1962,0;-3.5,9.5263,0;-4,10.3923,0;1,-5.1962,0;2.5,-4.3301,0;.5,0,0;-1.5,1.7321,0;-1,-.866,0;0,2.5981,0;-3.5,6.9282,0;-2,7.7942,0;-5.433,11.8744,0;-4.567,12.3744,0;-5.25,12.5574,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;-1.433,3.2141,0;-.567,3.7141,0;-2.067,6.3122,0;-2.933,5.8122,0;-3.433,8.4103,0;-2.567,8.9103,0;.567,-3.7141,0;1.433,-3.2141,0;-4.067,11.5083,0;-4.933,11.0083,0;.933,-2.3481,0;.067,-2.8481,0;-1.933,4.0801,0;-1.067,4.5801,0;-1.567,5.4462,0;-2.433,4.9462,0;-3.933,9.2763,0;-3.067,9.7763,0;-3.567,10.6423,0;-4.433,10.1423,0;2.75,-4.7631,0;

Duplicates ChEBI36202

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036000-0000036249/ChEBI36202.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036000-0000036249/ChEBI36202.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036000-0000036249/ChEBI36202.sdf

Formula	C₂₀H₃₄O₂
MW	306.49
InChIKey	MZHLWKPZCXLYSL-PKSOQXRJNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	22
Number_Rings	0
Number_Bonds	55
Rotat_Bonds	16
Unbranched_Chain	19
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	5.38
logP	6.4407
PSA	37.3
MR	98.6038
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-116.08127
PM7_Total_Energy_ev	-3506.75016
PM7_Electronic_Energy_ev	-29421.27484
PM7_Dipole_Debye	1.8196
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.453
PM7_LUMO_Energy_ev	0.889
PM7_COSMO_Area_square_ang	365.94
PM7_COSMO_Volue_cubic_ang	465
PM7_Electron_Affinity_ev	-0.889
PM7_Ionization_Energy_ev	9.453
PM7_Energy_Gap_ev	10.342
PM7_Global_Hardness_ev	5.171
PM7_Global_Softness_ev	0.19338619222587508
PM7_Chemical_Potential_ev	-4.282
PM7_Electronigativity_ev	4.282
PM7_Back_Donation_Energy_ev	-1.29275
PM7_Electrophilicity_ev	1.7729185844130728
OPENEYE_Name	(5~{Z},8~{Z},14~{Z})-icosa-5,8,14-trienoic acid
SMILES	C(=CCCCC(=O)O)CC=CCCCCC=CCCCCC
Canonical_SMILES	CCCCC/C=CCCCC/C=CC/C=CCCCC(=O)O
InChI	1/C20H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7,12-13,15-16H,2-5,8-11,14,17-19H2,1H3,(H,21,22)/f/h21H
InChI_3D	1S/C20H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7,12-13,15-16H,2-5,8-11,14,17-19H2,1H3,(H,21,22)/b7-6-,13-12-,16-15-
AuxInfo	1/1/N:8,15,20,19,13,6,5,12,18,17,11,4,2,9,1,3,10,16,14,7,21,22/E:(21,22)/F:8,15,20,19,13,6,5,12,18,17,11,4,2,9,1,3,10,16,14,7,22,21/rA:56nCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;w5;;;s1s2;s3;s4;s5;s6;s7;s8;s10s14;s11;s12s17;s13;s15s19;d7;s7;s1;s2;s3;s4;s5;s6;s8;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;s22;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;-3,6.9282,0;-2.5,7.7942,0;1.5,-4.3301,0;-5,12.1244,0;-.5,.866,0;0,-1.7321,0;-1,3.4641,0;-2.5,6.0622,0;-3,8.6603,0;1,-3.4641,0;-4.5,11.2583,0;.5,-2.5981,0;-1.5,4.3301,0;-2,5.1962,0;-3.5,9.5263,0;-4,10.3923,0;1,-5.1962,0;2.5,-4.3301,0;.5,0,0;-1.5,1.7321,0;-1,-.866,0;0,2.5981,0;-3.5,6.9282,0;-2,7.7942,0;-5.433,11.8744,0;-4.567,12.3744,0;-5.25,12.5574,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;-1.433,3.2141,0;-.567,3.7141,0;-2.067,6.3122,0;-2.933,5.8122,0;-3.433,8.4103,0;-2.567,8.9103,0;.567,-3.7141,0;1.433,-3.2141,0;-4.067,11.5083,0;-4.933,11.0083,0;.933,-2.3481,0;.067,-2.8481,0;-1.933,4.0801,0;-1.067,4.5801,0;-1.567,5.4462,0;-2.433,4.9462,0;-3.933,9.2763,0;-3.067,9.7763,0;-3.567,10.6423,0;-4.433,10.1423,0;2.75,-4.7631,0;
Duplicates	ChEBI36202
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036000-0000036249/ChEBI36202.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036000-0000036249/ChEBI36202.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036000-0000036249/ChEBI36202.sdf