CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192887 (106390)

Formula C₂₀H₃₀O₂

MW 302.46

InChIKey YETMSTXPNJOICF-PKSOQXRJNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 22

Number_Rings 0

Number_Bonds 51

Rotat_Bonds 14

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 5.25

logP 5.6639

PSA 37.3

MR 96.7658

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -49.24812

PM7_Total_Energy_ev -3451.07434

PM7_Electronic_Energy_ev -27696.70637

PM7_Dipole_Debye 1.63219

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.569

PM7_LUMO_Energy_ev 0.821

PM7_COSMO_Area_square_ang 358.51

PM7_COSMO_Volue_cubic_ang 448.31

PM7_Electron_Affinity_ev -0.821

PM7_Ionization_Energy_ev 9.569

PM7_Energy_Gap_ev 10.39

PM7_Global_Hardness_ev 5.195

PM7_Global_Softness_ev 0.19249278152069296

PM7_Chemical_Potential_ev -4.374

PM7_Electronigativity_ev 4.374

PM7_Back_Donation_Energy_ev -1.29875

PM7_Electrophilicity_ev 1.8413740134744947

OPENEYE_Name (5~{Z},11~{Z},14~{Z})-icosa-5,11,14-trien-8-ynoic acid

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

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

InChI 1/C20H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7,9-10,15-16H,2-5,8,11,14,17-19H2,1H3,(H,21,22)/f/h21H

InChI_3D 1S/C20H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7,9-10,15-16H,2-5,8,11,14,17-19H2,1H3,(H,21,22)/b7-6-,10-9-,16-15-

AuxInfo 1/1/N:10,17,20,19,15,8,6,13,5,3,11,1,2,12,4,7,14,18,16,9,21,22/E:(21,22)/F:10,17,20,19,15,8,6,13,5,3,11,1,2,12,4,7,14,18,16,9,22,21/rA:52nCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;;w3;;w4;w6;;;s1s3;s2s4;s5s6;s7;s8;s9;s10;s14s16;s15;s17s19;d9;s9;s3;s4;s5;s6;s7;s8;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s22;/rC:;1,0,0;-2,0,0;3,0,0;-2.5,.866,0;-1.5,2.5981,0;3.5,-.866,0;-2,3.4641,0;7.5,-.866,0;.5,7.7942,0;-1,0,0;2,0,0;-2,1.7321,0;4.5,-.866,0;-1.5,4.3301,0;6.5,-.866,0;0,6.9282,0;5.5,-.866,0;-1,5.1962,0;-.5,6.0622,0;8,-1.7321,0;8,0,0;-2.25,-.433,0;3.25,.433,0;-3,.866,0;-1,2.5981,0;3.25,-1.299,0;-2.5,3.4641,0;.933,7.5442,0;.067,8.0442,0;.75,8.2272,0;-1,-.5,0;-1,.5,0;2,.5,0;2,-.5,0;-1.567,1.4821,0;-2.433,1.9821,0;4.5,-.366,0;4.5,-1.366,0;-1.067,4.0801,0;-1.933,4.5801,0;6.5,-1.366,0;6.5,-.366,0;-.433,7.1782,0;.433,6.6782,0;5.5,-.366,0;5.5,-1.366,0;-.567,4.9462,0;-1.433,5.4462,0;-.933,6.3122,0;-.067,5.8122,0;8.5,0,0;

Duplicates ChEBI192887

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192887.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192887.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192887.sdf

Formula	C₂₀H₃₀O₂
MW	302.46
InChIKey	YETMSTXPNJOICF-PKSOQXRJNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	22
Number_Rings	0
Number_Bonds	51
Rotat_Bonds	14
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	5.25
logP	5.6639
PSA	37.3
MR	96.7658
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-49.24812
PM7_Total_Energy_ev	-3451.07434
PM7_Electronic_Energy_ev	-27696.70637
PM7_Dipole_Debye	1.63219
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.569
PM7_LUMO_Energy_ev	0.821
PM7_COSMO_Area_square_ang	358.51
PM7_COSMO_Volue_cubic_ang	448.31
PM7_Electron_Affinity_ev	-0.821
PM7_Ionization_Energy_ev	9.569
PM7_Energy_Gap_ev	10.39
PM7_Global_Hardness_ev	5.195
PM7_Global_Softness_ev	0.19249278152069296
PM7_Chemical_Potential_ev	-4.374
PM7_Electronigativity_ev	4.374
PM7_Back_Donation_Energy_ev	-1.29875
PM7_Electrophilicity_ev	1.8413740134744947
OPENEYE_Name	(5~{Z},11~{Z},14~{Z})-icosa-5,11,14-trien-8-ynoic acid
SMILES	C(#CCC=CCCCC(=O)O)CC=CCC=CCCCCC
Canonical_SMILES	CCCCC/C=CC/C=CCC#CC/C=CCCCC(=O)O
InChI	1/C20H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7,9-10,15-16H,2-5,8,11,14,17-19H2,1H3,(H,21,22)/f/h21H
InChI_3D	1S/C20H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7,9-10,15-16H,2-5,8,11,14,17-19H2,1H3,(H,21,22)/b7-6-,10-9-,16-15-
AuxInfo	1/1/N:10,17,20,19,15,8,6,13,5,3,11,1,2,12,4,7,14,18,16,9,21,22/E:(21,22)/F:10,17,20,19,15,8,6,13,5,3,11,1,2,12,4,7,14,18,16,9,22,21/rA:52nCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;;w3;;w4;w6;;;s1s3;s2s4;s5s6;s7;s8;s9;s10;s14s16;s15;s17s19;d9;s9;s3;s4;s5;s6;s7;s8;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s22;/rC:;1,0,0;-2,0,0;3,0,0;-2.5,.866,0;-1.5,2.5981,0;3.5,-.866,0;-2,3.4641,0;7.5,-.866,0;.5,7.7942,0;-1,0,0;2,0,0;-2,1.7321,0;4.5,-.866,0;-1.5,4.3301,0;6.5,-.866,0;0,6.9282,0;5.5,-.866,0;-1,5.1962,0;-.5,6.0622,0;8,-1.7321,0;8,0,0;-2.25,-.433,0;3.25,.433,0;-3,.866,0;-1,2.5981,0;3.25,-1.299,0;-2.5,3.4641,0;.933,7.5442,0;.067,8.0442,0;.75,8.2272,0;-1,-.5,0;-1,.5,0;2,.5,0;2,-.5,0;-1.567,1.4821,0;-2.433,1.9821,0;4.5,-.366,0;4.5,-1.366,0;-1.067,4.0801,0;-1.933,4.5801,0;6.5,-1.366,0;6.5,-.366,0;-.433,7.1782,0;.433,6.6782,0;5.5,-.366,0;5.5,-1.366,0;-.567,4.9462,0;-1.433,5.4462,0;-.933,6.3122,0;-.067,5.8122,0;8.5,0,0;
Duplicates	ChEBI192887
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192887.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192887.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192887.sdf