CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187440 (101862)

Formula C₂₀H₃₄O₄

MW 338.49

InChIKey ZMZNVSWCIRFLBV-MPIMZMORNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 24

Number_Rings 0

Number_Bonds 57

Rotat_Bonds 18

Unbranched_Chain 8

Chiral_Centers 2

ONatoms 4

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.48

logP 4.3823

PSA 77.76

MR 100.927

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -198.44036

PM7_Total_Energy_ev -4097.35585

PM7_Electronic_Energy_ev -33362.84122

PM7_Dipole_Debye 3.01236

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.068

PM7_LUMO_Energy_ev 0.1

PM7_COSMO_Area_square_ang 394.57

PM7_COSMO_Volue_cubic_ang 492.25

PM7_Electron_Affinity_ev -0.1

PM7_Ionization_Energy_ev 9.068

PM7_Energy_Gap_ev 9.168

PM7_Global_Hardness_ev 4.584

PM7_Global_Softness_ev 0.2181500872600349

PM7_Chemical_Potential_ev -4.484

PM7_Electronigativity_ev 4.484

PM7_Back_Donation_Energy_ev -1.146

PM7_Electrophilicity_ev 2.1930907504363

OPENEYE_Name (5~{R},8~{E},10~{E},12~{R},14~{Z})-5,12-dihydroxyicosa-8,10,14-trienoic acid

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

Canonical_SMILES CCCCC/C=CC[C@H](/C=C/C=C/CC[C@@H](CCCC(=O)O)O)O

InChI 1/C20H34O4/c1-2-3-4-5-6-9-13-18(21)14-10-7-8-11-15-19(22)16-12-17-20(23)24/h6-10,14,18-19,21-22H,2-5,11-13,15-17H2,1H3,(H,23,24)/f/h23H

InChI_3D 1S/C20H34O4/c1-2-3-4-5-6-9-13-18(21)14-10-7-8-11-15-19(22)16-12-17-20(23)24/h6-10,14,18-19,21-22H,2-5,11-13,15-17H2,1H3,(H,23,24)/b8-7+,9-6-,14-10+/t18-,19+/m1/s1

AuxInfo 1/1/N:8,13,17,15,10,5,1,3,6,2,9,16,11,4,14,18,12,19,20,7,23,24,21,22/E:(23,24)/F:8,13,17,15,10,5,1,3,6,2,9,16,11,4,14,18,12,19,20,7,23,24,22,21/rA:58cCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;w1;w2;;w5;;;s3;s5;s6;s7;s8;s9;s10;s12;s13s15;s16;s4s11;s14s18;d7;s7;s19;s20;s1;s2;s3;s4;s5;s6;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s22;s23;s24;/rC:;-.5,-.866,0;-.5,.866,0;-1.5,-.866,0;-2.5,-4.3301,0;-3,-3.4641,0;3,6.9282,0;-5,-8.6603,0;0,1.7321,0;-3,-5.1962,0;-2.5,-2.5981,0;2.5,6.0622,0;-4.5,-7.7942,0;.5,2.5981,0;-3.5,-6.0622,0;2,5.1962,0;-4,-6.9282,0;1.5,4.3301,0;-2,-1.7321,0;1,3.4641,0;4,6.9282,0;2.5,7.7942,0;-2.866,-1.2321,0;.134,3.9641,0;.5,0,0;-.25,-1.299,0;-1,.866,0;-1.75,-.433,0;-2,-4.3301,0;-3.5,-3.4641,0;-5.433,-8.4103,0;-4.567,-8.9103,0;-5.25,-9.0933,0;-.433,1.9821,0;.433,1.4821,0;-3.433,-4.9462,0;-2.567,-5.4462,0;-2.067,-2.8481,0;-2.933,-2.3481,0;2.933,5.8122,0;2.067,6.3122,0;-4.067,-8.0442,0;-4.933,-7.5442,0;.067,2.8481,0;.933,2.3481,0;-3.933,-5.8122,0;-3.067,-6.3122,0;2.433,4.9462,0;1.567,5.4462,0;-3.567,-7.1782,0;-4.433,-6.6782,0;1.933,4.0801,0;1.067,4.5801,0;-1.567,-1.9821,0;1.433,3.2141,0;2.75,8.2272,0;-2.866,-.7321,0;-.299,3.7141,0;

Duplicates ChEBI187440

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187440.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187440.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187440.sdf

Formula	C₂₀H₃₄O₄
MW	338.49
InChIKey	ZMZNVSWCIRFLBV-MPIMZMORNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	24
Number_Rings	0
Number_Bonds	57
Rotat_Bonds	18
Unbranched_Chain	8
Chiral_Centers	2
ONatoms	4
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.48
logP	4.3823
PSA	77.76
MR	100.927
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-198.44036
PM7_Total_Energy_ev	-4097.35585
PM7_Electronic_Energy_ev	-33362.84122
PM7_Dipole_Debye	3.01236
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.068
PM7_LUMO_Energy_ev	0.1
PM7_COSMO_Area_square_ang	394.57
PM7_COSMO_Volue_cubic_ang	492.25
PM7_Electron_Affinity_ev	-0.1
PM7_Ionization_Energy_ev	9.068
PM7_Energy_Gap_ev	9.168
PM7_Global_Hardness_ev	4.584
PM7_Global_Softness_ev	0.2181500872600349
PM7_Chemical_Potential_ev	-4.484
PM7_Electronigativity_ev	4.484
PM7_Back_Donation_Energy_ev	-1.146
PM7_Electrophilicity_ev	2.1930907504363
OPENEYE_Name	(5~{R},8~{E},10~{E},12~{R},14~{Z})-5,12-dihydroxyicosa-8,10,14-trienoic acid
SMILES	C(=CCCC(CCCC(=O)O)O)C=CC(CC=CCCCCC)O
Canonical_SMILES	CCCCC/C=CC[C@H](/C=C/C=C/CC[C@@H](CCCC(=O)O)O)O
InChI	1/C20H34O4/c1-2-3-4-5-6-9-13-18(21)14-10-7-8-11-15-19(22)16-12-17-20(23)24/h6-10,14,18-19,21-22H,2-5,11-13,15-17H2,1H3,(H,23,24)/f/h23H
InChI_3D	1S/C20H34O4/c1-2-3-4-5-6-9-13-18(21)14-10-7-8-11-15-19(22)16-12-17-20(23)24/h6-10,14,18-19,21-22H,2-5,11-13,15-17H2,1H3,(H,23,24)/b8-7+,9-6-,14-10+/t18-,19+/m1/s1
AuxInfo	1/1/N:8,13,17,15,10,5,1,3,6,2,9,16,11,4,14,18,12,19,20,7,23,24,21,22/E:(23,24)/F:8,13,17,15,10,5,1,3,6,2,9,16,11,4,14,18,12,19,20,7,23,24,22,21/rA:58cCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;w1;w2;;w5;;;s3;s5;s6;s7;s8;s9;s10;s12;s13s15;s16;s4s11;s14s18;d7;s7;s19;s20;s1;s2;s3;s4;s5;s6;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s22;s23;s24;/rC:;-.5,-.866,0;-.5,.866,0;-1.5,-.866,0;-2.5,-4.3301,0;-3,-3.4641,0;3,6.9282,0;-5,-8.6603,0;0,1.7321,0;-3,-5.1962,0;-2.5,-2.5981,0;2.5,6.0622,0;-4.5,-7.7942,0;.5,2.5981,0;-3.5,-6.0622,0;2,5.1962,0;-4,-6.9282,0;1.5,4.3301,0;-2,-1.7321,0;1,3.4641,0;4,6.9282,0;2.5,7.7942,0;-2.866,-1.2321,0;.134,3.9641,0;.5,0,0;-.25,-1.299,0;-1,.866,0;-1.75,-.433,0;-2,-4.3301,0;-3.5,-3.4641,0;-5.433,-8.4103,0;-4.567,-8.9103,0;-5.25,-9.0933,0;-.433,1.9821,0;.433,1.4821,0;-3.433,-4.9462,0;-2.567,-5.4462,0;-2.067,-2.8481,0;-2.933,-2.3481,0;2.933,5.8122,0;2.067,6.3122,0;-4.067,-8.0442,0;-4.933,-7.5442,0;.067,2.8481,0;.933,2.3481,0;-3.933,-5.8122,0;-3.067,-6.3122,0;2.433,4.9462,0;1.567,5.4462,0;-3.567,-7.1782,0;-4.433,-6.6782,0;1.933,4.0801,0;1.067,4.5801,0;-1.567,-1.9821,0;1.433,3.2141,0;2.75,8.2272,0;-2.866,-.7321,0;-.299,3.7141,0;
Duplicates	ChEBI187440
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187440.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187440.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187440.sdf