CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34151_t0 (10710)

Formula C₂₀H₃₀O₃

MW 318.46

InChIKey GURBRQGDZZKITB-QWOVJGMINA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 23

Number_Rings 0

Number_Bonds 52

Rotat_Bonds 15

Unbranched_Chain 10

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.61

logP 5.3957

PSA 54.37

MR 98.3298

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -123.00934

PM7_Total_Energy_ev -3747.20771

PM7_Electronic_Energy_ev -30658.54175

PM7_Dipole_Debye 2.20558

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.513

PM7_LUMO_Energy_ev -0.605

PM7_COSMO_Area_square_ang 357.33

PM7_COSMO_Volue_cubic_ang 455.97

PM7_Electron_Affinity_ev 0.605

PM7_Ionization_Energy_ev 9.513

PM7_Energy_Gap_ev 8.908

PM7_Global_Hardness_ev 4.454

PM7_Global_Softness_ev 0.224517287831163

PM7_Chemical_Potential_ev -5.059

PM7_Electronigativity_ev 5.059

PM7_Back_Donation_Energy_ev -1.1135

PM7_Electrophilicity_ev 2.8730894701392007

OPENEYE_Name (5~{Z},8~{Z},10~{E},14~{Z})-12-oxoicosa-5,8,10,14-tetraenoic acid

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

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

InChI 1/C20H30O3/c1-2-3-4-5-10-13-16-19(21)17-14-11-8-6-7-9-12-15-18-20(22)23/h7-11,13-14,17H,2-6,12,15-16,18H2,1H3,(H,22,23)/f/h22H

InChI_3D 1S/C20H30O3/c1-2-3-4-5-10-13-16-19(21)17-14-11-8-6-7-9-12-15-18-20(22)23/h7-11,13-14,17H,2-6,12,15-16,18H2,1H3,(H,22,23)/b9-7-,11-8-,13-10-,17-14+

AuxInfo 1/1/N:11,17,20,19,15,12,5,4,7,8,3,14,6,1,18,13,2,16,9,10,21,22,23/E:(22,23)/F:11,17,20,19,15,12,5,4,7,8,3,14,6,1,18,13,2,16,9,10,21,23,22/rA:53nCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;s1;w3;;;w5;w6;s2;;;s4s5;s6s9;s7;s8;s10;s11;s14s16;s15;s17s19;d9;d10;s10;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;s20;s23;/rC:;-.5,-.866,0;-.5,.866,0;0,1.7321,0;-1,3.4641,0;2,-1.7321,0;-.5,4.3301,0;2.5,-.866,0;0,-1.7321,0;-2.5,7.7942,0;7.5,-.866,0;-.5,2.5981,0;1,-1.7321,0;-1,5.1962,0;3.5,-.866,0;-2,6.9282,0;6.5,-.866,0;-1.5,6.0622,0;4.5,-.866,0;5.5,-.866,0;-.5,-2.5981,0;-2,8.6603,0;-3.5,7.7942,0;.5,0,0;-1,-.866,0;-1,.866,0;.5,1.7321,0;-1.5,3.4641,0;2.25,-2.1651,0;0,4.3301,0;2.25,-.433,0;7.5,-1.366,0;7.5,-.366,0;8,-.866,0;-.933,2.3481,0;-.067,2.8481,0;1,-1.2321,0;1,-2.2321,0;-1.433,4.9462,0;-.567,5.4462,0;3.5,-1.366,0;3.5,-.366,0;-1.567,7.1782,0;-2.433,6.6782,0;6.5,-.366,0;6.5,-1.366,0;-1.933,5.8122,0;-1.067,6.3122,0;4.5,-1.366,0;4.5,-.366,0;5.5,-.366,0;5.5,-1.366,0;-3.75,8.2272,0;

Duplicates ChEBI34151_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34151_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34151_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34151_t0.sdf

Formula	C₂₀H₃₀O₃
MW	318.46
InChIKey	GURBRQGDZZKITB-QWOVJGMINA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	23
Number_Rings	0
Number_Bonds	52
Rotat_Bonds	15
Unbranched_Chain	10
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.61
logP	5.3957
PSA	54.37
MR	98.3298
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-123.00934
PM7_Total_Energy_ev	-3747.20771
PM7_Electronic_Energy_ev	-30658.54175
PM7_Dipole_Debye	2.20558
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.513
PM7_LUMO_Energy_ev	-0.605
PM7_COSMO_Area_square_ang	357.33
PM7_COSMO_Volue_cubic_ang	455.97
PM7_Electron_Affinity_ev	0.605
PM7_Ionization_Energy_ev	9.513
PM7_Energy_Gap_ev	8.908
PM7_Global_Hardness_ev	4.454
PM7_Global_Softness_ev	0.224517287831163
PM7_Chemical_Potential_ev	-5.059
PM7_Electronigativity_ev	5.059
PM7_Back_Donation_Energy_ev	-1.1135
PM7_Electrophilicity_ev	2.8730894701392007
OPENEYE_Name	(5~{Z},8~{Z},10~{E},14~{Z})-12-oxoicosa-5,8,10,14-tetraenoic acid
SMILES	C(=CC(=O)CC=CCCCCC)C=CCC=CCCCC(=O)O
Canonical_SMILES	CCCCC/C=CCC(=O)/C=C/C=CC/C=CCCCC(=O)O
InChI	1/C20H30O3/c1-2-3-4-5-10-13-16-19(21)17-14-11-8-6-7-9-12-15-18-20(22)23/h7-11,13-14,17H,2-6,12,15-16,18H2,1H3,(H,22,23)/f/h22H
InChI_3D	1S/C20H30O3/c1-2-3-4-5-10-13-16-19(21)17-14-11-8-6-7-9-12-15-18-20(22)23/h7-11,13-14,17H,2-6,12,15-16,18H2,1H3,(H,22,23)/b9-7-,11-8-,13-10-,17-14+
AuxInfo	1/1/N:11,17,20,19,15,12,5,4,7,8,3,14,6,1,18,13,2,16,9,10,21,22,23/E:(22,23)/F:11,17,20,19,15,12,5,4,7,8,3,14,6,1,18,13,2,16,9,10,21,23,22/rA:53nCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;s1;w3;;;w5;w6;s2;;;s4s5;s6s9;s7;s8;s10;s11;s14s16;s15;s17s19;d9;d10;s10;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;s20;s23;/rC:;-.5,-.866,0;-.5,.866,0;0,1.7321,0;-1,3.4641,0;2,-1.7321,0;-.5,4.3301,0;2.5,-.866,0;0,-1.7321,0;-2.5,7.7942,0;7.5,-.866,0;-.5,2.5981,0;1,-1.7321,0;-1,5.1962,0;3.5,-.866,0;-2,6.9282,0;6.5,-.866,0;-1.5,6.0622,0;4.5,-.866,0;5.5,-.866,0;-.5,-2.5981,0;-2,8.6603,0;-3.5,7.7942,0;.5,0,0;-1,-.866,0;-1,.866,0;.5,1.7321,0;-1.5,3.4641,0;2.25,-2.1651,0;0,4.3301,0;2.25,-.433,0;7.5,-1.366,0;7.5,-.366,0;8,-.866,0;-.933,2.3481,0;-.067,2.8481,0;1,-1.2321,0;1,-2.2321,0;-1.433,4.9462,0;-.567,5.4462,0;3.5,-1.366,0;3.5,-.366,0;-1.567,7.1782,0;-2.433,6.6782,0;6.5,-.366,0;6.5,-1.366,0;-1.933,5.8122,0;-1.067,6.3122,0;4.5,-1.366,0;4.5,-.366,0;5.5,-.366,0;5.5,-1.366,0;-3.75,8.2272,0;
Duplicates	ChEBI34151_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34151_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34151_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034000-0000034249/ChEBI34151_t0.sdf