CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192884 (106388)

Formula C₂₀H₃₂O₂

MW 304.47

InChIKey GBSVAUZPMIQVJE-PKSOQXRJNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 22

Number_Rings 0

Number_Bonds 53

Rotat_Bonds 15

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 4.05

logP 6.2167

PSA 37.3

MR 98.1298

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -96.30208

PM7_Total_Energy_ev -3479.23405

PM7_Electronic_Energy_ev -28101.47566

PM7_Dipole_Debye 1.74706

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.393

PM7_LUMO_Energy_ev 0.84

PM7_COSMO_Area_square_ang 363.92

PM7_COSMO_Volue_cubic_ang 461.43

PM7_Electron_Affinity_ev -0.84

PM7_Ionization_Energy_ev 9.393

PM7_Energy_Gap_ev 10.233

PM7_Global_Hardness_ev 5.1165

PM7_Global_Softness_ev 0.1954461057363432

PM7_Chemical_Potential_ev -4.2765

PM7_Electronigativity_ev 4.2765

PM7_Back_Donation_Energy_ev -1.279125

PM7_Electrophilicity_ev 1.787203386103782

OPENEYE_Name (6~{E},10~{E},14~{E},18~{E})-icosa-6,10,14,18-tetraenoic acid

SMILES C(=CCCC=CCCC=CCCC=CCCCCC(=O)O)C

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

InChI 1/C20H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h2-3,6-7,10-11,14-15H,4-5,8-9,12-13,16-19H2,1H3,(H,21,22)/f/h21H

InChI_3D 1S/C20H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h2-3,6-7,10-11,14-15H,4-5,8-9,12-13,16-19H2,1H3,(H,21,22)/b3-2+,7-6+,11-10+,15-14+

AuxInfo 1/1/N:10,1,2,11,12,3,4,13,14,5,6,15,16,7,8,17,19,20,18,9,21,22/E:(21,22)/F:10,1,2,11,12,3,4,13,14,5,6,15,16,7,8,17,19,20,18,9,22,21/rA:54nCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;w3;;w5;;w7;;s1;s2;s3s11;s4;s5s13;s6;s7s15;s8;s9;s17;s18s19;d9;s9;s1;s2;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:;-.5,-.866,0;1,-3.4641,0;.5,-4.3301,0;2,-6.9282,0;1.5,-7.7942,0;3,-10.3923,0;2.5,-11.2583,0;5,-15.5885,0;-.5,.866,0;0,-1.7321,0;.5,-2.5981,0;1,-5.1962,0;1.5,-6.0622,0;2,-8.6603,0;2.5,-9.5263,0;3,-12.1244,0;4.5,-14.7224,0;3.5,-12.9904,0;4,-13.8564,0;4.5,-16.4545,0;6,-15.5885,0;.5,0,0;-1,-.866,0;1.5,-3.4641,0;0,-4.3301,0;2.5,-6.9282,0;1,-7.7942,0;3.5,-10.3923,0;2,-11.2583,0;-.933,.616,0;-.75,1.299,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;.067,-2.8481,0;.933,-2.3481,0;1.433,-4.9462,0;.567,-5.4462,0;1.067,-6.3122,0;1.933,-5.8122,0;2.433,-8.4103,0;1.567,-8.9103,0;2.067,-9.7763,0;2.933,-9.2763,0;3.433,-11.8744,0;2.567,-12.3744,0;4.067,-14.9724,0;4.933,-14.4724,0;3.933,-12.7404,0;3.067,-13.2404,0;3.567,-14.1064,0;4.433,-13.6064,0;6.25,-16.0215,0;

Duplicates ChEBI192884

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192884.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192884.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192884.sdf

Formula	C₂₀H₃₂O₂
MW	304.47
InChIKey	GBSVAUZPMIQVJE-PKSOQXRJNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	22
Number_Rings	0
Number_Bonds	53
Rotat_Bonds	15
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	4.05
logP	6.2167
PSA	37.3
MR	98.1298
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-96.30208
PM7_Total_Energy_ev	-3479.23405
PM7_Electronic_Energy_ev	-28101.47566
PM7_Dipole_Debye	1.74706
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.393
PM7_LUMO_Energy_ev	0.84
PM7_COSMO_Area_square_ang	363.92
PM7_COSMO_Volue_cubic_ang	461.43
PM7_Electron_Affinity_ev	-0.84
PM7_Ionization_Energy_ev	9.393
PM7_Energy_Gap_ev	10.233
PM7_Global_Hardness_ev	5.1165
PM7_Global_Softness_ev	0.1954461057363432
PM7_Chemical_Potential_ev	-4.2765
PM7_Electronigativity_ev	4.2765
PM7_Back_Donation_Energy_ev	-1.279125
PM7_Electrophilicity_ev	1.787203386103782
OPENEYE_Name	(6~{E},10~{E},14~{E},18~{E})-icosa-6,10,14,18-tetraenoic acid
SMILES	C(=CCCC=CCCC=CCCC=CCCCCC(=O)O)C
Canonical_SMILES	C/C=C/CC/C=C/CC/C=C/CC/C=C/CCCCC(=O)O
InChI	1/C20H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h2-3,6-7,10-11,14-15H,4-5,8-9,12-13,16-19H2,1H3,(H,21,22)/f/h21H
InChI_3D	1S/C20H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h2-3,6-7,10-11,14-15H,4-5,8-9,12-13,16-19H2,1H3,(H,21,22)/b3-2+,7-6+,11-10+,15-14+
AuxInfo	1/1/N:10,1,2,11,12,3,4,13,14,5,6,15,16,7,8,17,19,20,18,9,21,22/E:(21,22)/F:10,1,2,11,12,3,4,13,14,5,6,15,16,7,8,17,19,20,18,9,22,21/rA:54nCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;w3;;w5;;w7;;s1;s2;s3s11;s4;s5s13;s6;s7s15;s8;s9;s17;s18s19;d9;s9;s1;s2;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:;-.5,-.866,0;1,-3.4641,0;.5,-4.3301,0;2,-6.9282,0;1.5,-7.7942,0;3,-10.3923,0;2.5,-11.2583,0;5,-15.5885,0;-.5,.866,0;0,-1.7321,0;.5,-2.5981,0;1,-5.1962,0;1.5,-6.0622,0;2,-8.6603,0;2.5,-9.5263,0;3,-12.1244,0;4.5,-14.7224,0;3.5,-12.9904,0;4,-13.8564,0;4.5,-16.4545,0;6,-15.5885,0;.5,0,0;-1,-.866,0;1.5,-3.4641,0;0,-4.3301,0;2.5,-6.9282,0;1,-7.7942,0;3.5,-10.3923,0;2,-11.2583,0;-.933,.616,0;-.75,1.299,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;.067,-2.8481,0;.933,-2.3481,0;1.433,-4.9462,0;.567,-5.4462,0;1.067,-6.3122,0;1.933,-5.8122,0;2.433,-8.4103,0;1.567,-8.9103,0;2.067,-9.7763,0;2.933,-9.2763,0;3.433,-11.8744,0;2.567,-12.3744,0;4.067,-14.9724,0;4.933,-14.4724,0;3.933,-12.7404,0;3.067,-13.2404,0;3.567,-14.1064,0;4.433,-13.6064,0;6.25,-16.0215,0;
Duplicates	ChEBI192884
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192884.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192884.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192750-0000192999/ChEBI192884.sdf