CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI27814_t0 (7846)

Formula C₂₀H₃₀O₄

MW 334.45

InChIKey SJVWVCVZWMJXOK-MPIMZMORNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 24

Number_Rings 0

Number_Bonds 53

Rotat_Bonds 16

Unbranched_Chain 8

Chiral_Centers 1

ONatoms 4

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.07

logP 4.3665

PSA 74.6

MR 99.4916

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -158.20646

PM7_Total_Energy_ev -4042.39455

PM7_Electronic_Energy_ev -30558.30279

PM7_Dipole_Debye 2.45737

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.425

PM7_LUMO_Energy_ev -1.219

PM7_COSMO_Area_square_ang 408.91

PM7_COSMO_Volue_cubic_ang 465.06

PM7_Electron_Affinity_ev 1.219

PM7_Ionization_Energy_ev 9.425

PM7_Energy_Gap_ev 8.206

PM7_Global_Hardness_ev 4.103

PM7_Global_Softness_ev 0.24372410431391664

PM7_Chemical_Potential_ev -5.322

PM7_Electronigativity_ev 5.322

PM7_Back_Donation_Energy_ev -1.02575

PM7_Electrophilicity_ev 3.451582256885206

OPENEYE_Name (5~{S},6~{Z},8~{E},10~{E},14~{Z})-5-hydroxy-12-oxo-icosa-6,8,10,14-tetraenoic acid

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

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

InChI 1/C20H30O4/c1-2-3-4-5-6-9-13-18(21)14-10-7-8-11-15-19(22)16-12-17-20(23)24/h6-11,14-15,19,22H,2-5,12-13,16-17H2,1H3,(H,23,24)/f/h23H

InChI_3D 1S/C20H30O4/c1-2-3-4-5-6-9-13-18(21)14-10-7-8-11-15-19(22)16-12-17-20(23)24/h6-11,14-15,19,22H,2-5,12-13,16-17H2,1H3,(H,23,24)/b8-7+,9-6-,14-10+,15-11-/t19-/m1/s1

AuxInfo 1/1/N:11,15,18,16,13,8,1,2,7,3,5,17,12,4,6,19,14,9,20,10,21,24,22,23/E:(23,24)/F:11,15,18,16,13,8,1,2,7,3,5,17,12,4,6,19,14,9,20,10,21,24,23,22/rA:54cCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;s1;w3;s2;w5;;w7;s4;;;s7s9;s8;s10;s11;s13;s14;s15s16;s17;s6s19;d9;d10;s10;s20;s1;s2;s3;s4;s5;s6;s7;s8;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s23;s24;/rC:;-.5,-.866,0;-.5,.866,0;0,1.7321,0;0,-1.7321,0;-.5,-2.5981,0;.5,4.3301,0;1.5,4.3301,0;-.5,2.5981,0;2,-6.9282,0;4,8.6603,0;0,3.4641,0;2,5.1962,0;1.5,-6.0622,0;3.5,7.7942,0;2.5,6.0622,0;1,-5.1962,0;3,6.9282,0;.5,-4.3301,0;0,-3.4641,0;-1.5,2.5981,0;3,-6.9282,0;1.5,-7.7942,0;-.866,-3.9641,0;.5,0,0;-1,-.866,0;-1,.866,0;.5,1.7321,0;.5,-1.7321,0;-1,-2.5981,0;.25,4.7631,0;1.75,3.8971,0;3.567,8.9103,0;4.433,8.4103,0;4.25,9.0933,0;.433,3.2141,0;-.433,3.7141,0;1.567,5.4462,0;2.433,4.9462,0;1.933,-5.8122,0;1.067,-6.3122,0;3.933,7.5442,0;3.067,8.0442,0;2.067,6.3122,0;2.933,5.8122,0;1.433,-4.9462,0;.567,-5.4462,0;3.433,6.6782,0;2.567,7.1782,0;.933,-4.0801,0;.067,-4.5801,0;.433,-3.2141,0;1.75,-8.2272,0;-1.299,-3.7141,0;

Duplicates ChEBI27814_t0;ChEBI136597_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27814_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27814_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27814_t0.sdf

Formula	C₂₀H₃₀O₄
MW	334.45
InChIKey	SJVWVCVZWMJXOK-MPIMZMORNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	24
Number_Rings	0
Number_Bonds	53
Rotat_Bonds	16
Unbranched_Chain	8
Chiral_Centers	1
ONatoms	4
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.07
logP	4.3665
PSA	74.6
MR	99.4916
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-158.20646
PM7_Total_Energy_ev	-4042.39455
PM7_Electronic_Energy_ev	-30558.30279
PM7_Dipole_Debye	2.45737
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.425
PM7_LUMO_Energy_ev	-1.219
PM7_COSMO_Area_square_ang	408.91
PM7_COSMO_Volue_cubic_ang	465.06
PM7_Electron_Affinity_ev	1.219
PM7_Ionization_Energy_ev	9.425
PM7_Energy_Gap_ev	8.206
PM7_Global_Hardness_ev	4.103
PM7_Global_Softness_ev	0.24372410431391664
PM7_Chemical_Potential_ev	-5.322
PM7_Electronigativity_ev	5.322
PM7_Back_Donation_Energy_ev	-1.02575
PM7_Electrophilicity_ev	3.451582256885206
OPENEYE_Name	(5~{S},6~{Z},8~{E},10~{E},14~{Z})-5-hydroxy-12-oxo-icosa-6,8,10,14-tetraenoic acid
SMILES	C(=CC=CC(CCCC(=O)O)O)C=CC(=O)CC=CCCCCC
Canonical_SMILES	CCCCC/C=CCC(=O)/C=C/C=C/C=C[C@H](CCCC(=O)O)O
InChI	1/C20H30O4/c1-2-3-4-5-6-9-13-18(21)14-10-7-8-11-15-19(22)16-12-17-20(23)24/h6-11,14-15,19,22H,2-5,12-13,16-17H2,1H3,(H,23,24)/f/h23H
InChI_3D	1S/C20H30O4/c1-2-3-4-5-6-9-13-18(21)14-10-7-8-11-15-19(22)16-12-17-20(23)24/h6-11,14-15,19,22H,2-5,12-13,16-17H2,1H3,(H,23,24)/b8-7+,9-6-,14-10+,15-11-/t19-/m1/s1
AuxInfo	1/1/N:11,15,18,16,13,8,1,2,7,3,5,17,12,4,6,19,14,9,20,10,21,24,22,23/E:(23,24)/F:11,15,18,16,13,8,1,2,7,3,5,17,12,4,6,19,14,9,20,10,21,24,23,22/rA:54cCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;s1;w3;s2;w5;;w7;s4;;;s7s9;s8;s10;s11;s13;s14;s15s16;s17;s6s19;d9;d10;s10;s20;s1;s2;s3;s4;s5;s6;s7;s8;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s23;s24;/rC:;-.5,-.866,0;-.5,.866,0;0,1.7321,0;0,-1.7321,0;-.5,-2.5981,0;.5,4.3301,0;1.5,4.3301,0;-.5,2.5981,0;2,-6.9282,0;4,8.6603,0;0,3.4641,0;2,5.1962,0;1.5,-6.0622,0;3.5,7.7942,0;2.5,6.0622,0;1,-5.1962,0;3,6.9282,0;.5,-4.3301,0;0,-3.4641,0;-1.5,2.5981,0;3,-6.9282,0;1.5,-7.7942,0;-.866,-3.9641,0;.5,0,0;-1,-.866,0;-1,.866,0;.5,1.7321,0;.5,-1.7321,0;-1,-2.5981,0;.25,4.7631,0;1.75,3.8971,0;3.567,8.9103,0;4.433,8.4103,0;4.25,9.0933,0;.433,3.2141,0;-.433,3.7141,0;1.567,5.4462,0;2.433,4.9462,0;1.933,-5.8122,0;1.067,-6.3122,0;3.933,7.5442,0;3.067,8.0442,0;2.067,6.3122,0;2.933,5.8122,0;1.433,-4.9462,0;.567,-5.4462,0;3.433,6.6782,0;2.567,7.1782,0;.933,-4.0801,0;.067,-4.5801,0;.433,-3.2141,0;1.75,-8.2272,0;-1.299,-3.7141,0;
Duplicates	ChEBI27814_t0;ChEBI136597_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27814_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27814_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27814_t0.sdf