CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187154_s0 (101596)

Formula C₂₀H₃₈O₅

MW 358.52

InChIKey NOFLXSQXUWLFHC-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 -261.19574

PM7_Total_Energy_ev -4446.97047

PM7_Electronic_Energy_ev -35754.22256

PM7_Dipole_Debye 2.02441

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.76

PM7_LUMO_Energy_ev 0.713

PM7_COSMO_Area_square_ang 452.08

PM7_COSMO_Volue_cubic_ang 507.34

PM7_Electron_Affinity_ev -0.713

PM7_Ionization_Energy_ev 9.76

PM7_Energy_Gap_ev 10.473

PM7_Global_Hardness_ev 5.2365

PM7_Global_Softness_ev 0.19096724911677648

PM7_Chemical_Potential_ev -4.5235

PM7_Electronigativity_ev 4.5235

PM7_Back_Donation_Energy_ev -1.309125

PM7_Electrophilicity_ev 1.9537909147331232

OPENEYE_Name (~{E},9~{S},10~{S},13~{S})-13-hydroxy-9,10-dimethoxy-octadec-11-enoic acid

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

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

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

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

AuxInfo 1/1/N:4,6,5,8,10,12,13,11,14,15,9,16,17,7,1,2,18,20,19,3,23,21,22,25,24/E:(22,23)/F:4,6,5,8,10,12,13,11,14,15,9,16,17,7,1,2,18,20,19,3,23,22,21,25,24/rA:63cCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;;s3;s4;s7;s8;s9;s11;s12;s10;s13;s14;s15;s1s16;s2;s17s19;d3;s3;s18;s5s19;s6s20;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;7.7942,2.768,0;-3,5.1962,0;-1.7321,-2.7321,0;1.866,-2.9641,0;6.9282,2.2679,0;-2.5,4.3301,0;6.0622,1.7679,0;-2,3.4641,0;5.1962,1.2679,0;4.3301,.7679,0;3.4641,.2679,0;-1.5,2.5981,0;2.5981,-.2321,0;-1,1.7321,0;1.7321,-.7321,0;-.5,.866,0;0,-1.7321,0;.866,-1.2321,0;8.6603,2.268,0;7.7942,3.768,0;.366,1.366,0;-.866,-2.2321,0;1.366,-2.0981,0;.5,0,0;-1,-.866,0;-3.433,4.9462,0;-2.567,5.4462,0;-3.25,5.6292,0;-1.9821,-2.299,0;-1.4821,-3.1651,0;-2.1651,-2.9821,0;2.299,-2.7141,0;1.433,-3.2141,0;2.116,-3.3971,0;7.1782,1.8349,0;6.6782,2.701,0;-2.067,4.5801,0;-2.933,4.0801,0;6.3122,1.3349,0;5.8122,2.201,0;-1.567,3.7141,0;-2.433,3.2141,0;5.4462,.8349,0;4.9462,1.701,0;4.5801,.3349,0;4.0801,1.201,0;3.7141,-.1651,0;3.2141,.701,0;-1.933,2.3481,0;-1.067,2.8481,0;2.8481,-.6651,0;2.3481,.201,0;-1.433,1.4821,0;-.567,1.9821,0;1.9821,-1.1651,0;1.4821,-.299,0;-.933,.616,0;.25,-2.1651,0;.616,-.799,0;8.2272,4.018,0;.799,1.116,0;

Duplicates ChEBI187154_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187154_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187154_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187154_s0.sdf

Formula	C₂₀H₃₈O₅
MW	358.52
InChIKey	NOFLXSQXUWLFHC-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	-261.19574
PM7_Total_Energy_ev	-4446.97047
PM7_Electronic_Energy_ev	-35754.22256
PM7_Dipole_Debye	2.02441
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.76
PM7_LUMO_Energy_ev	0.713
PM7_COSMO_Area_square_ang	452.08
PM7_COSMO_Volue_cubic_ang	507.34
PM7_Electron_Affinity_ev	-0.713
PM7_Ionization_Energy_ev	9.76
PM7_Energy_Gap_ev	10.473
PM7_Global_Hardness_ev	5.2365
PM7_Global_Softness_ev	0.19096724911677648
PM7_Chemical_Potential_ev	-4.5235
PM7_Electronigativity_ev	4.5235
PM7_Back_Donation_Energy_ev	-1.309125
PM7_Electrophilicity_ev	1.9537909147331232
OPENEYE_Name	(~{E},9~{S},10~{S},13~{S})-13-hydroxy-9,10-dimethoxy-octadec-11-enoic acid
SMILES	C(=CC(C(CCCCCCCC(=O)O)OC)OC)C(CCCCC)O
Canonical_SMILES	CCCCC[C@@H](/C=C/[C@@H]([C@H](CCCCCCCC(=O)O)OC)OC)O
InChI	1/C20H38O5/c1-4-5-9-12-17(21)15-16-19(25-3)18(24-2)13-10-7-6-8-11-14-20(22)23/h15-19,21H,4-14H2,1-3H3,(H,22,23)/f/h22H
InChI_3D	1S/C20H38O5/c1-4-5-9-12-17(21)15-16-19(25-3)18(24-2)13-10-7-6-8-11-14-20(22)23/h15-19,21H,4-14H2,1-3H3,(H,22,23)/b16-15+/t17-,18-,19-/m0/s1
AuxInfo	1/1/N:4,6,5,8,10,12,13,11,14,15,9,16,17,7,1,2,18,20,19,3,23,21,22,25,24/E:(22,23)/F:4,6,5,8,10,12,13,11,14,15,9,16,17,7,1,2,18,20,19,3,23,22,21,25,24/rA:63cCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;;s3;s4;s7;s8;s9;s11;s12;s10;s13;s14;s15;s1s16;s2;s17s19;d3;s3;s18;s5s19;s6s20;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;7.7942,2.768,0;-3,5.1962,0;-1.7321,-2.7321,0;1.866,-2.9641,0;6.9282,2.2679,0;-2.5,4.3301,0;6.0622,1.7679,0;-2,3.4641,0;5.1962,1.2679,0;4.3301,.7679,0;3.4641,.2679,0;-1.5,2.5981,0;2.5981,-.2321,0;-1,1.7321,0;1.7321,-.7321,0;-.5,.866,0;0,-1.7321,0;.866,-1.2321,0;8.6603,2.268,0;7.7942,3.768,0;.366,1.366,0;-.866,-2.2321,0;1.366,-2.0981,0;.5,0,0;-1,-.866,0;-3.433,4.9462,0;-2.567,5.4462,0;-3.25,5.6292,0;-1.9821,-2.299,0;-1.4821,-3.1651,0;-2.1651,-2.9821,0;2.299,-2.7141,0;1.433,-3.2141,0;2.116,-3.3971,0;7.1782,1.8349,0;6.6782,2.701,0;-2.067,4.5801,0;-2.933,4.0801,0;6.3122,1.3349,0;5.8122,2.201,0;-1.567,3.7141,0;-2.433,3.2141,0;5.4462,.8349,0;4.9462,1.701,0;4.5801,.3349,0;4.0801,1.201,0;3.7141,-.1651,0;3.2141,.701,0;-1.933,2.3481,0;-1.067,2.8481,0;2.8481,-.6651,0;2.3481,.201,0;-1.433,1.4821,0;-.567,1.9821,0;1.9821,-1.1651,0;1.4821,-.299,0;-.933,.616,0;.25,-2.1651,0;.616,-.799,0;8.2272,4.018,0;.799,1.116,0;
Duplicates	ChEBI187154_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187154_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187154_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187154_s0.sdf