CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185229_s0 (99884)

Formula C₂₀H₃₈O₅

MW 358.52

InChIKey NMFUHXXKMLKRGE-QWOVJGMINA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 63

Number_Heavy_Atoms 25

Number_Rings 0

Number_Bonds 62

Rotat_Bonds 19

Unbranched_Chain 7

Chiral_Centers 3

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.56

logP 4.3291

PSA 75.99

MR 102.884

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -267.92721

PM7_Total_Energy_ev -4447.13722

PM7_Electronic_Energy_ev -37689.60758

PM7_Dipole_Debye 2.49643

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.96

PM7_LUMO_Energy_ev 0.49

PM7_COSMO_Area_square_ang 411.74

PM7_COSMO_Volue_cubic_ang 514.78

PM7_Electron_Affinity_ev -0.49

PM7_Ionization_Energy_ev 9.96

PM7_Energy_Gap_ev 10.45

PM7_Global_Hardness_ev 5.225

PM7_Global_Softness_ev 0.19138755980861244

PM7_Chemical_Potential_ev -4.735

PM7_Electronigativity_ev 4.735

PM7_Back_Donation_Energy_ev -1.30625

PM7_Electrophilicity_ev 2.145476076555024

OPENEYE_Name (~{E},9~{S},12~{R},13~{S})-13-hydroxy-9,12-dimethoxy-octadec-10-enoic acid

SMILES C(=CC(C(CCCCC)O)OC)C(CCCCCCCC(=O)O)OC

Canonical_SMILES CCCCC[C@@H]([C@@H](/C=C/[C@H](CCCCCCCC(=O)O)OC)OC)O

InChI 1/C20H38O5/c1-4-5-9-13-18(21)19(25-3)16-15-17(24-2)12-10-7-6-8-11-14-20(22)23/h15-19,21H,4-14H2,1-3H3,(H,22,23)/f/h22H

InChI_3D 1S/C20H38O5/c1-4-5-9-13-18(21)19(25-3)16-15-17(24-2)12-10-7-6-8-11-14-20(22)23/h15-19,21H,4-14H2,1-3H3,(H,22,23)/b16-15+/t17-,18-,19+/m0/s1

AuxInfo 1/1/N:4,5,6,8,10,12,13,11,15,14,9,16,17,7,1,2,18,20,19,3,23,21,22,24,25/E:(22,23)/F:4,5,6,8,10,12,13,11,15,14,9,16,17,7,1,2,18,20,19,3,23,22,21,24,25/rA:63cCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;;s3;s4;s7;s8;s9;s11;s12;s13;s10;s14;s15;s1s16;s2;s17s19;d3;s3;s20;s5s18;s6s19;s1;s2;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s22;s23;/rC:;-.5,-.866,0;-4.5,7.7942,0;3,-6.9282,0;-2.2321,-.134,0;-1.7321,-2.7321,0;-4,6.9282,0;2.5,-6.0622,0;-3.5,6.0622,0;2,-5.1962,0;-3,5.1962,0;-2.5,4.3301,0;-2,3.4641,0;-1.5,2.5981,0;1.5,-4.3301,0;-1,1.7321,0;1,-3.4641,0;-.5,.866,0;0,-1.7321,0;.5,-2.5981,0;-4,8.6603,0;-5.5,7.7942,0;1.366,-2.0981,0;-1.366,.366,0;-.866,-2.2321,0;.5,0,0;-1,-.866,0;2.567,-7.1782,0;3.433,-6.6782,0;3.25,-7.3612,0;-2.4821,.299,0;-1.9821,-.567,0;-2.6651,-.384,0;-1.4821,-3.1651,0;-1.9821,-2.299,0;-2.1651,-2.9821,0;-3.567,7.1782,0;-4.433,6.6782,0;2.933,-5.8122,0;2.067,-6.3122,0;-3.067,6.3122,0;-3.933,5.8122,0;2.433,-4.9462,0;1.567,-5.4462,0;-2.567,5.4462,0;-3.433,4.9462,0;-2.067,4.5801,0;-2.933,4.0801,0;-1.567,3.7141,0;-2.433,3.2141,0;-1.067,2.8481,0;-1.933,2.3481,0;1.933,-4.0801,0;1.067,-4.5801,0;-.567,1.9821,0;-1.433,1.4821,0;1.433,-3.2141,0;.567,-3.7141,0;-.067,1.116,0;.433,-1.4821,0;.067,-2.8481,0;-5.75,8.2272,0;1.799,-2.3481,0;

Duplicates ChEBI185229_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185229_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185229_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185229_s0.sdf

Formula	C₂₀H₃₈O₅
MW	358.52
InChIKey	NMFUHXXKMLKRGE-QWOVJGMINA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	63
Number_Heavy_Atoms	25
Number_Rings	0
Number_Bonds	62
Rotat_Bonds	19
Unbranched_Chain	7
Chiral_Centers	3
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.56
logP	4.3291
PSA	75.99
MR	102.884
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-267.92721
PM7_Total_Energy_ev	-4447.13722
PM7_Electronic_Energy_ev	-37689.60758
PM7_Dipole_Debye	2.49643
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.96
PM7_LUMO_Energy_ev	0.49
PM7_COSMO_Area_square_ang	411.74
PM7_COSMO_Volue_cubic_ang	514.78
PM7_Electron_Affinity_ev	-0.49
PM7_Ionization_Energy_ev	9.96
PM7_Energy_Gap_ev	10.45
PM7_Global_Hardness_ev	5.225
PM7_Global_Softness_ev	0.19138755980861244
PM7_Chemical_Potential_ev	-4.735
PM7_Electronigativity_ev	4.735
PM7_Back_Donation_Energy_ev	-1.30625
PM7_Electrophilicity_ev	2.145476076555024
OPENEYE_Name	(~{E},9~{S},12~{R},13~{S})-13-hydroxy-9,12-dimethoxy-octadec-10-enoic acid
SMILES	C(=CC(C(CCCCC)O)OC)C(CCCCCCCC(=O)O)OC
Canonical_SMILES	CCCCC[C@@H]([C@@H](/C=C/[C@H](CCCCCCCC(=O)O)OC)OC)O
InChI	1/C20H38O5/c1-4-5-9-13-18(21)19(25-3)16-15-17(24-2)12-10-7-6-8-11-14-20(22)23/h15-19,21H,4-14H2,1-3H3,(H,22,23)/f/h22H
InChI_3D	1S/C20H38O5/c1-4-5-9-13-18(21)19(25-3)16-15-17(24-2)12-10-7-6-8-11-14-20(22)23/h15-19,21H,4-14H2,1-3H3,(H,22,23)/b16-15+/t17-,18-,19+/m0/s1
AuxInfo	1/1/N:4,5,6,8,10,12,13,11,15,14,9,16,17,7,1,2,18,20,19,3,23,21,22,24,25/E:(22,23)/F:4,5,6,8,10,12,13,11,15,14,9,16,17,7,1,2,18,20,19,3,23,22,21,24,25/rA:63cCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;;s3;s4;s7;s8;s9;s11;s12;s13;s10;s14;s15;s1s16;s2;s17s19;d3;s3;s20;s5s18;s6s19;s1;s2;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s20;s22;s23;/rC:;-.5,-.866,0;-4.5,7.7942,0;3,-6.9282,0;-2.2321,-.134,0;-1.7321,-2.7321,0;-4,6.9282,0;2.5,-6.0622,0;-3.5,6.0622,0;2,-5.1962,0;-3,5.1962,0;-2.5,4.3301,0;-2,3.4641,0;-1.5,2.5981,0;1.5,-4.3301,0;-1,1.7321,0;1,-3.4641,0;-.5,.866,0;0,-1.7321,0;.5,-2.5981,0;-4,8.6603,0;-5.5,7.7942,0;1.366,-2.0981,0;-1.366,.366,0;-.866,-2.2321,0;.5,0,0;-1,-.866,0;2.567,-7.1782,0;3.433,-6.6782,0;3.25,-7.3612,0;-2.4821,.299,0;-1.9821,-.567,0;-2.6651,-.384,0;-1.4821,-3.1651,0;-1.9821,-2.299,0;-2.1651,-2.9821,0;-3.567,7.1782,0;-4.433,6.6782,0;2.933,-5.8122,0;2.067,-6.3122,0;-3.067,6.3122,0;-3.933,5.8122,0;2.433,-4.9462,0;1.567,-5.4462,0;-2.567,5.4462,0;-3.433,4.9462,0;-2.067,4.5801,0;-2.933,4.0801,0;-1.567,3.7141,0;-2.433,3.2141,0;-1.067,2.8481,0;-1.933,2.3481,0;1.933,-4.0801,0;1.067,-4.5801,0;-.567,1.9821,0;-1.433,1.4821,0;1.433,-3.2141,0;.567,-3.7141,0;-.067,1.116,0;.433,-1.4821,0;.067,-2.8481,0;-5.75,8.2272,0;1.799,-2.3481,0;
Duplicates	ChEBI185229_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185229_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185229_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185229_s0.sdf