CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI36038 (11720)

Formula C₂₀H₃₂O₂

MW 304.47

InChIKey CDCGSBZGVNFCSW-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 1

XLogP3 0

XLogP 5.95

logP 6.2167

PSA 37.3

MR 98.1298

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -94.69571

PM7_Total_Energy_ev -3479.40698

PM7_Electronic_Energy_ev -24406.13025

PM7_Dipole_Debye 1.83381

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.655

PM7_LUMO_Energy_ev -0.305

PM7_COSMO_Area_square_ang 428.1

PM7_COSMO_Volue_cubic_ang 440.98

PM7_Electron_Affinity_ev 0.305

PM7_Ionization_Energy_ev 8.655

PM7_Energy_Gap_ev 8.35

PM7_Global_Hardness_ev 4.175

PM7_Global_Softness_ev 0.23952095808383234

PM7_Chemical_Potential_ev -4.48

PM7_Electronigativity_ev 4.48

PM7_Back_Donation_Energy_ev -1.04375

PM7_Electrophilicity_ev 2.4036407185628743

OPENEYE_Name (7~{E},9~{E},11~{E},14~{E})-icosa-7,9,11,14-tetraenoic acid

SMILES C(=CC=CCCCCCC(=O)O)C=CCC=CCCCCC

Canonical_SMILES CCCCC/C=C/C/C=C/C=C/C=C/CCCCCC(=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/h6-7,9-14H,2-5,8,15-19H2,1H3,(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/h6-7,9-14H,2-5,8,15-19H2,1H3,(H,21,22)/b7-6+,10-9+,12-11+,14-13+

AuxInfo 1/1/N:10,15,19,17,13,8,7,11,5,3,1,2,4,6,12,16,20,18,14,9,21,22/E:(21,22)/F:10,15,19,17,13,8,7,11,5,3,1,2,4,6,12,16,20,18,14,9,22,21/rA:54nCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;s1;s2;w3;w4;;w7;;;s5s7;s6;s8;s9;s10;s12;s13;s14;s15s17;s16s18;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;-.5,.866,0;0,-1.7321,0;0,1.7321,0;-.5,-2.5981,0;-1,3.4641,0;-.5,4.3301,0;2.5,-7.7942,0;4.5,4.3301,0;-.5,2.5981,0;0,-3.4641,0;.5,4.3301,0;2,-6.9282,0;3.5,4.3301,0;.5,-4.3301,0;1.5,4.3301,0;1.5,-6.0622,0;2.5,4.3301,0;1,-5.1962,0;2,-8.6603,0;3.5,-7.7942,0;.5,0,0;-1,-.866,0;-1,.866,0;.5,-1.7321,0;.5,1.7321,0;-1,-2.5981,0;-1.5,3.4641,0;-.75,4.7631,0;4.5,3.8301,0;4.5,4.8301,0;5,4.3301,0;-.933,2.3481,0;-.067,2.8481,0;.433,-3.2141,0;-.433,-3.7141,0;.5,3.8301,0;.5,4.8301,0;1.567,-7.1782,0;2.433,-6.6782,0;3.5,4.8301,0;3.5,3.8301,0;.933,-4.0801,0;.067,-4.5801,0;1.5,3.8301,0;1.5,4.8301,0;1.067,-6.3122,0;1.933,-5.8122,0;2.5,4.8301,0;2.5,3.8301,0;1.433,-4.9462,0;.567,-5.4462,0;3.75,-8.2272,0;

Duplicates ChEBI36038

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036000-0000036249/ChEBI36038.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036000-0000036249/ChEBI36038.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036000-0000036249/ChEBI36038.sdf

Formula	C₂₀H₃₂O₂
MW	304.47
InChIKey	CDCGSBZGVNFCSW-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	1
XLogP3	0
XLogP	5.95
logP	6.2167
PSA	37.3
MR	98.1298
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-94.69571
PM7_Total_Energy_ev	-3479.40698
PM7_Electronic_Energy_ev	-24406.13025
PM7_Dipole_Debye	1.83381
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.655
PM7_LUMO_Energy_ev	-0.305
PM7_COSMO_Area_square_ang	428.1
PM7_COSMO_Volue_cubic_ang	440.98
PM7_Electron_Affinity_ev	0.305
PM7_Ionization_Energy_ev	8.655
PM7_Energy_Gap_ev	8.35
PM7_Global_Hardness_ev	4.175
PM7_Global_Softness_ev	0.23952095808383234
PM7_Chemical_Potential_ev	-4.48
PM7_Electronigativity_ev	4.48
PM7_Back_Donation_Energy_ev	-1.04375
PM7_Electrophilicity_ev	2.4036407185628743
OPENEYE_Name	(7~{E},9~{E},11~{E},14~{E})-icosa-7,9,11,14-tetraenoic acid
SMILES	C(=CC=CCCCCCC(=O)O)C=CCC=CCCCCC
Canonical_SMILES	CCCCC/C=C/C/C=C/C=C/C=C/CCCCCC(=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/h6-7,9-14H,2-5,8,15-19H2,1H3,(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/h6-7,9-14H,2-5,8,15-19H2,1H3,(H,21,22)/b7-6+,10-9+,12-11+,14-13+
AuxInfo	1/1/N:10,15,19,17,13,8,7,11,5,3,1,2,4,6,12,16,20,18,14,9,21,22/E:(21,22)/F:10,15,19,17,13,8,7,11,5,3,1,2,4,6,12,16,20,18,14,9,22,21/rA:54nCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;s1;s2;w3;w4;;w7;;;s5s7;s6;s8;s9;s10;s12;s13;s14;s15s17;s16s18;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;-.5,.866,0;0,-1.7321,0;0,1.7321,0;-.5,-2.5981,0;-1,3.4641,0;-.5,4.3301,0;2.5,-7.7942,0;4.5,4.3301,0;-.5,2.5981,0;0,-3.4641,0;.5,4.3301,0;2,-6.9282,0;3.5,4.3301,0;.5,-4.3301,0;1.5,4.3301,0;1.5,-6.0622,0;2.5,4.3301,0;1,-5.1962,0;2,-8.6603,0;3.5,-7.7942,0;.5,0,0;-1,-.866,0;-1,.866,0;.5,-1.7321,0;.5,1.7321,0;-1,-2.5981,0;-1.5,3.4641,0;-.75,4.7631,0;4.5,3.8301,0;4.5,4.8301,0;5,4.3301,0;-.933,2.3481,0;-.067,2.8481,0;.433,-3.2141,0;-.433,-3.7141,0;.5,3.8301,0;.5,4.8301,0;1.567,-7.1782,0;2.433,-6.6782,0;3.5,4.8301,0;3.5,3.8301,0;.933,-4.0801,0;.067,-4.5801,0;1.5,3.8301,0;1.5,4.8301,0;1.067,-6.3122,0;1.933,-5.8122,0;2.5,4.8301,0;2.5,3.8301,0;1.433,-4.9462,0;.567,-5.4462,0;3.75,-8.2272,0;
Duplicates	ChEBI36038
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036000-0000036249/ChEBI36038.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036000-0000036249/ChEBI36038.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036000-0000036249/ChEBI36038.sdf