CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI29457 (8666)

Formula C₂₀H₃₀O₂

MW 302.46

InChIKey XGTCGDUVXWLURC-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 0

XLogP3 0

XLogP 4.89

logP 5.9927

PSA 37.3

MR 97.6558

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -71.33062

PM7_Total_Energy_ev -3451.48692

PM7_Electronic_Energy_ev -27185.68907

PM7_Dipole_Debye 1.46794

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.617

PM7_LUMO_Energy_ev -0.263

PM7_COSMO_Area_square_ang 363.14

PM7_COSMO_Volue_cubic_ang 448.11

PM7_Electron_Affinity_ev 0.263

PM7_Ionization_Energy_ev 8.617

PM7_Energy_Gap_ev 8.354

PM7_Global_Hardness_ev 4.177

PM7_Global_Softness_ev 0.23940627244433804

PM7_Chemical_Potential_ev -4.44

PM7_Electronigativity_ev 4.44

PM7_Back_Donation_Energy_ev -1.04425

PM7_Electrophilicity_ev 2.3597797462293513

OPENEYE_Name (5~{Z},7~{E},9~{E},14~{Z},17~{Z})-icosa-5,7,9,14,17-pentaenoic acid

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

Canonical_SMILES CC/C=CC/C=CCCC/C=C/C=C/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/h3-4,6-7,11-16H,2,5,8-10,17-19H2,1H3,(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/h3-4,6-7,11-16H,2,5,8-10,17-19H2,1H3,(H,21,22)/b4-3-,7-6-,12-11+,14-13+,16-15-

AuxInfo 1/1/N:12,16,9,7,13,8,10,17,19,14,5,3,1,2,4,6,15,20,18,11,21,22/E:(21,22)/F:12,16,9,7,13,8,10,17,19,14,5,3,1,2,4,6,15,20,18,11,22,21/rA:52nCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;s1;s2;w3;w4;;;w7;w8;;;s7s8;s5;s6;s9s12;s10;s11;s14s17;s15s18;d11;s11;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s22;/rC:;-.5,-.866,0;-.5,.866,0;0,-1.7321,0;0,1.7321,0;-.5,-2.5981,0;-2.5,7.7942,0;-1.5,6.0622,0;-2,8.6603,0;-2,5.1962,0;1.5,-6.0622,0;-3,10.3923,0;-2,6.9282,0;-.5,2.5981,0;0,-3.4641,0;-2.5,9.5263,0;-1.5,4.3301,0;1,-5.1962,0;-1,3.4641,0;.5,-4.3301,0;1,-6.9282,0;2.5,-6.0622,0;.5,0,0;-1,-.866,0;-1,.866,0;.5,-1.7321,0;.5,1.7321,0;-1,-2.5981,0;-3,7.7942,0;-1,6.0622,0;-1.5,8.6603,0;-2.5,5.1962,0;-3.433,10.1423,0;-2.567,10.6423,0;-3.25,10.8253,0;-1.567,7.1782,0;-2.433,6.6782,0;-.933,2.3481,0;-.067,2.8481,0;.433,-3.2141,0;-.433,-3.7141,0;-2.933,9.2763,0;-2.067,9.7763,0;-1.067,4.5801,0;-1.933,4.0801,0;.567,-5.4462,0;1.433,-4.9462,0;-1.433,3.2141,0;-.567,3.7141,0;.933,-4.0801,0;.067,-4.5801,0;2.75,-6.4952,0;

Duplicates ChEBI29457

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029250-0000029499/ChEBI29457.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029250-0000029499/ChEBI29457.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029250-0000029499/ChEBI29457.sdf

Formula	C₂₀H₃₀O₂
MW	302.46
InChIKey	XGTCGDUVXWLURC-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	0
XLogP3	0
XLogP	4.89
logP	5.9927
PSA	37.3
MR	97.6558
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-71.33062
PM7_Total_Energy_ev	-3451.48692
PM7_Electronic_Energy_ev	-27185.68907
PM7_Dipole_Debye	1.46794
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.617
PM7_LUMO_Energy_ev	-0.263
PM7_COSMO_Area_square_ang	363.14
PM7_COSMO_Volue_cubic_ang	448.11
PM7_Electron_Affinity_ev	0.263
PM7_Ionization_Energy_ev	8.617
PM7_Energy_Gap_ev	8.354
PM7_Global_Hardness_ev	4.177
PM7_Global_Softness_ev	0.23940627244433804
PM7_Chemical_Potential_ev	-4.44
PM7_Electronigativity_ev	4.44
PM7_Back_Donation_Energy_ev	-1.04425
PM7_Electrophilicity_ev	2.3597797462293513
OPENEYE_Name	(5~{Z},7~{E},9~{E},14~{Z},17~{Z})-icosa-5,7,9,14,17-pentaenoic acid
SMILES	C(=CC=CCCCC(=O)O)C=CCCCC=CCC=CCC
Canonical_SMILES	CC/C=CC/C=CCCC/C=C/C=C/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/h3-4,6-7,11-16H,2,5,8-10,17-19H2,1H3,(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/h3-4,6-7,11-16H,2,5,8-10,17-19H2,1H3,(H,21,22)/b4-3-,7-6-,12-11+,14-13+,16-15-
AuxInfo	1/1/N:12,16,9,7,13,8,10,17,19,14,5,3,1,2,4,6,15,20,18,11,21,22/E:(21,22)/F:12,16,9,7,13,8,10,17,19,14,5,3,1,2,4,6,15,20,18,11,22,21/rA:52nCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;s1;s2;w3;w4;;;w7;w8;;;s7s8;s5;s6;s9s12;s10;s11;s14s17;s15s18;d11;s11;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s22;/rC:;-.5,-.866,0;-.5,.866,0;0,-1.7321,0;0,1.7321,0;-.5,-2.5981,0;-2.5,7.7942,0;-1.5,6.0622,0;-2,8.6603,0;-2,5.1962,0;1.5,-6.0622,0;-3,10.3923,0;-2,6.9282,0;-.5,2.5981,0;0,-3.4641,0;-2.5,9.5263,0;-1.5,4.3301,0;1,-5.1962,0;-1,3.4641,0;.5,-4.3301,0;1,-6.9282,0;2.5,-6.0622,0;.5,0,0;-1,-.866,0;-1,.866,0;.5,-1.7321,0;.5,1.7321,0;-1,-2.5981,0;-3,7.7942,0;-1,6.0622,0;-1.5,8.6603,0;-2.5,5.1962,0;-3.433,10.1423,0;-2.567,10.6423,0;-3.25,10.8253,0;-1.567,7.1782,0;-2.433,6.6782,0;-.933,2.3481,0;-.067,2.8481,0;.433,-3.2141,0;-.433,-3.7141,0;-2.933,9.2763,0;-2.067,9.7763,0;-1.067,4.5801,0;-1.933,4.0801,0;.567,-5.4462,0;1.433,-4.9462,0;-1.433,3.2141,0;-.567,3.7141,0;.933,-4.0801,0;.067,-4.5801,0;2.75,-6.4952,0;
Duplicates	ChEBI29457
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029250-0000029499/ChEBI29457.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029250-0000029499/ChEBI29457.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029250-0000029499/ChEBI29457.sdf