CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193189 (106568)

Formula C₂₀H₃₀O₂

MW 302.46

InChIKey MVAGWEQBBLEOBC-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 3.8

logP 5.9927

PSA 37.3

MR 97.6558

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -72.08796

PM7_Total_Energy_ev -3451.55658

PM7_Electronic_Energy_ev -27185.49

PM7_Dipole_Debye 1.64113

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.454

PM7_LUMO_Energy_ev 0.942

PM7_COSMO_Area_square_ang 368.53

PM7_COSMO_Volue_cubic_ang 450.22

PM7_Electron_Affinity_ev -0.942

PM7_Ionization_Energy_ev 9.454

PM7_Energy_Gap_ev 10.396

PM7_Global_Hardness_ev 5.198

PM7_Global_Softness_ev 0.19238168526356292

PM7_Chemical_Potential_ev -4.256

PM7_Electronigativity_ev 4.256

PM7_Back_Donation_Energy_ev -1.2995

PM7_Electrophilicity_ev 1.742356290881108

OPENEYE_Name (4~{E},8~{E},12~{E},15~{E},18~{E})-icosa-4,8,12,15,18-pentaenoic acid

SMILES C(=CCC=CCC=CCCC=CCCC=CCCC(=O)O)C

Canonical_SMILES C/C=C/C/C=C/C/C=C/CC/C=C/CC/C=C/CCC(=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/h2-3,5-6,8-9,12-13,16-17H,4,7,10-11,14-15,18-19H2,1H3,(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/h2-3,5-6,8-9,12-13,16-17H,4,7,10-11,14-15,18-19H2,1H3,(H,21,22)/b3-2+,6-5+,9-8+,13-12+,17-16+

AuxInfo 1/1/N:12,1,2,13,3,4,14,5,6,15,16,7,8,17,18,9,10,19,20,11,21,22/E:(21,22)/F:12,1,2,13,3,4,14,5,6,15,16,7,8,17,18,9,10,19,20,11,22,21/rA:52nCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;w3;;w5;;w7;;w9;;s1;s2s3;s4s5;s6;s7s15;s8;s9s17;s10;s11s19;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,-2.5981,0;0,-3.4641,0;1,-5.1962,0;.5,-6.0622,0;2,-8.6603,0;1.5,-9.5263,0;3,-12.1244,0;2.5,-12.9904,0;4,-15.5885,0;-.5,.866,0;0,-1.7321,0;.5,-4.3301,0;1,-6.9282,0;1.5,-7.7942,0;2,-10.3923,0;2.5,-11.2583,0;3,-13.8564,0;3.5,-14.7224,0;3.5,-16.4545,0;5,-15.5885,0;.5,0,0;-1,-.866,0;1,-2.5981,0;-.5,-3.4641,0;1.5,-5.1962,0;0,-6.0622,0;2.5,-8.6603,0;1,-9.5263,0;3.5,-12.1244,0;2,-12.9904,0;-.933,.616,0;-.75,1.299,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;.933,-4.0801,0;.067,-4.5801,0;1.433,-6.6782,0;.567,-7.1782,0;1.067,-8.0442,0;1.933,-7.5442,0;2.433,-10.1423,0;1.567,-10.6423,0;2.067,-11.5083,0;2.933,-11.0083,0;3.433,-13.6064,0;2.567,-14.1064,0;3.067,-14.9724,0;3.933,-14.4724,0;5.25,-16.0215,0;

Duplicates ChEBI193189

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193189.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193189.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193189.sdf

Formula	C₂₀H₃₀O₂
MW	302.46
InChIKey	MVAGWEQBBLEOBC-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	3.8
logP	5.9927
PSA	37.3
MR	97.6558
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-72.08796
PM7_Total_Energy_ev	-3451.55658
PM7_Electronic_Energy_ev	-27185.49
PM7_Dipole_Debye	1.64113
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.454
PM7_LUMO_Energy_ev	0.942
PM7_COSMO_Area_square_ang	368.53
PM7_COSMO_Volue_cubic_ang	450.22
PM7_Electron_Affinity_ev	-0.942
PM7_Ionization_Energy_ev	9.454
PM7_Energy_Gap_ev	10.396
PM7_Global_Hardness_ev	5.198
PM7_Global_Softness_ev	0.19238168526356292
PM7_Chemical_Potential_ev	-4.256
PM7_Electronigativity_ev	4.256
PM7_Back_Donation_Energy_ev	-1.2995
PM7_Electrophilicity_ev	1.742356290881108
OPENEYE_Name	(4~{E},8~{E},12~{E},15~{E},18~{E})-icosa-4,8,12,15,18-pentaenoic acid
SMILES	C(=CCC=CCC=CCCC=CCCC=CCCC(=O)O)C
Canonical_SMILES	C/C=C/C/C=C/C/C=C/CC/C=C/CC/C=C/CCC(=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/h2-3,5-6,8-9,12-13,16-17H,4,7,10-11,14-15,18-19H2,1H3,(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/h2-3,5-6,8-9,12-13,16-17H,4,7,10-11,14-15,18-19H2,1H3,(H,21,22)/b3-2+,6-5+,9-8+,13-12+,17-16+
AuxInfo	1/1/N:12,1,2,13,3,4,14,5,6,15,16,7,8,17,18,9,10,19,20,11,21,22/E:(21,22)/F:12,1,2,13,3,4,14,5,6,15,16,7,8,17,18,9,10,19,20,11,22,21/rA:52nCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;w3;;w5;;w7;;w9;;s1;s2s3;s4s5;s6;s7s15;s8;s9s17;s10;s11s19;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,-2.5981,0;0,-3.4641,0;1,-5.1962,0;.5,-6.0622,0;2,-8.6603,0;1.5,-9.5263,0;3,-12.1244,0;2.5,-12.9904,0;4,-15.5885,0;-.5,.866,0;0,-1.7321,0;.5,-4.3301,0;1,-6.9282,0;1.5,-7.7942,0;2,-10.3923,0;2.5,-11.2583,0;3,-13.8564,0;3.5,-14.7224,0;3.5,-16.4545,0;5,-15.5885,0;.5,0,0;-1,-.866,0;1,-2.5981,0;-.5,-3.4641,0;1.5,-5.1962,0;0,-6.0622,0;2.5,-8.6603,0;1,-9.5263,0;3.5,-12.1244,0;2,-12.9904,0;-.933,.616,0;-.75,1.299,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;.933,-4.0801,0;.067,-4.5801,0;1.433,-6.6782,0;.567,-7.1782,0;1.067,-8.0442,0;1.933,-7.5442,0;2.433,-10.1423,0;1.567,-10.6423,0;2.067,-11.5083,0;2.933,-11.0083,0;3.433,-13.6064,0;2.567,-14.1064,0;3.067,-14.9724,0;3.933,-14.4724,0;5.25,-16.0215,0;
Duplicates	ChEBI193189
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193189.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193189.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193189.sdf