CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179281_s0_t0 (95293)

Formula C₁₉H₃₄O₅

MW 342.47

InChIKey DNLXPMRSEDEAPV-UHFFFAOYNA-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 7

Chiral_Centers 2

ONatoms 5

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.62

logP 3.3175

PSA 83.83

MR 96.7816

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -261.14007

PM7_Total_Energy_ev -4270.46904

PM7_Electronic_Energy_ev -34527.50588

PM7_Dipole_Debye 2.56965

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.218

PM7_LUMO_Energy_ev -0.027

PM7_COSMO_Area_square_ang 391.53

PM7_COSMO_Volue_cubic_ang 479.04

PM7_Electron_Affinity_ev 0.027

PM7_Ionization_Energy_ev 10.218

PM7_Energy_Gap_ev 10.191

PM7_Global_Hardness_ev 5.0955

PM7_Global_Softness_ev 0.19625159454420568

PM7_Chemical_Potential_ev -5.1225

PM7_Electronigativity_ev 5.1225

PM7_Back_Donation_Energy_ev -1.273875

PM7_Electrophilicity_ev 2.5748215337062113

OPENEYE_Name methyl (~{E},10~{R},13~{S})-10,13-dihydroxy-9-oxo-octadec-11-enoate

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

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

InChI 1/C19H34O5/c1-3-4-8-11-16(20)14-15-18(22)17(21)12-9-6-5-7-10-13-19(23)24-2/h14-16,18,20,22H,3-13H2,1-2H3

InChI_3D 1S/C19H34O5/c1-3-4-8-11-16(20)14-15-18(22)17(21)12-9-6-5-7-10-13-19(23)24-2/h14-16,18,20,22H,3-13H2,1-2H3/b15-14+/t16-,18+/m0/s1

AuxInfo 1/0/N:5,6,9,12,15,13,14,16,10,11,17,7,8,2,1,19,3,18,4,23,20,22,21,24/rA:58cCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;;s3;s4;s5;s7;s8;s9;s10;s11;s13s14;s12;s16;s1s3;s2s17;d3;d4;s18;s19;s4s6;s1;s2;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;s22;s23;/rC:;-.5,-.866,0;-1,1.7321,0;3,8.6603,0;3.5981,-1.9641,0;3,10.3923,0;-.5,2.5981,0;2.5,7.7942,0;2.7321,-2.4641,0;0,3.4641,0;2,6.9282,0;1.866,-2.9641,0;.5,4.3301,0;1.5,6.0622,0;1,5.1962,0;1,-3.4641,0;.5,-2.5981,0;-.5,.866,0;0,-1.7321,0;-2,1.7321,0;4,8.6603,0;-1.366,.366,0;-.866,-2.2321,0;2.5,9.5263,0;.5,0,0;-1,-.866,0;3.8481,-2.3971,0;3.3481,-1.5311,0;4.0311,-1.7141,0;2.567,10.6423,0;3.433,10.1423,0;3.25,10.8253,0;-.933,2.8481,0;-.067,2.3481,0;2.933,7.5442,0;2.067,8.0442,0;2.4821,-2.0311,0;2.9821,-2.8971,0;-.433,3.7141,0;.433,3.2141,0;2.433,6.6782,0;1.567,7.1782,0;1.616,-2.5311,0;2.116,-3.3971,0;.067,4.5801,0;.933,4.0801,0;1.933,5.8122,0;1.067,6.3122,0;.567,5.4462,0;1.433,4.9462,0;.567,-3.7141,0;1.25,-3.8971,0;.933,-2.3481,0;.067,-2.8481,0;-.067,1.116,0;.433,-1.4821,0;-1.799,.616,0;-1.299,-1.9821,0;

Duplicates ChEBI179281_s0_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179281_s0_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179281_s0_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179281_s0_t0.sdf

Formula	C₁₉H₃₄O₅
MW	342.47
InChIKey	DNLXPMRSEDEAPV-UHFFFAOYNA-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	7
Chiral_Centers	2
ONatoms	5
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.62
logP	3.3175
PSA	83.83
MR	96.7816
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-261.14007
PM7_Total_Energy_ev	-4270.46904
PM7_Electronic_Energy_ev	-34527.50588
PM7_Dipole_Debye	2.56965
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.218
PM7_LUMO_Energy_ev	-0.027
PM7_COSMO_Area_square_ang	391.53
PM7_COSMO_Volue_cubic_ang	479.04
PM7_Electron_Affinity_ev	0.027
PM7_Ionization_Energy_ev	10.218
PM7_Energy_Gap_ev	10.191
PM7_Global_Hardness_ev	5.0955
PM7_Global_Softness_ev	0.19625159454420568
PM7_Chemical_Potential_ev	-5.1225
PM7_Electronigativity_ev	5.1225
PM7_Back_Donation_Energy_ev	-1.273875
PM7_Electrophilicity_ev	2.5748215337062113
OPENEYE_Name	methyl (~{E},10~{R},13~{S})-10,13-dihydroxy-9-oxo-octadec-11-enoate
SMILES	C(=CC(CCCCC)O)C(C(=O)CCCCCCCC(=O)OC)O
Canonical_SMILES	CCCCC[C@@H](/C=C/[C@H](C(=O)CCCCCCCC(=O)OC)O)O
InChI	1/C19H34O5/c1-3-4-8-11-16(20)14-15-18(22)17(21)12-9-6-5-7-10-13-19(23)24-2/h14-16,18,20,22H,3-13H2,1-2H3
InChI_3D	1S/C19H34O5/c1-3-4-8-11-16(20)14-15-18(22)17(21)12-9-6-5-7-10-13-19(23)24-2/h14-16,18,20,22H,3-13H2,1-2H3/b15-14+/t16-,18+/m0/s1
AuxInfo	1/0/N:5,6,9,12,15,13,14,16,10,11,17,7,8,2,1,19,3,18,4,23,20,22,21,24/rA:58cCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;;s3;s4;s5;s7;s8;s9;s10;s11;s13s14;s12;s16;s1s3;s2s17;d3;d4;s18;s19;s4s6;s1;s2;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;s22;s23;/rC:;-.5,-.866,0;-1,1.7321,0;3,8.6603,0;3.5981,-1.9641,0;3,10.3923,0;-.5,2.5981,0;2.5,7.7942,0;2.7321,-2.4641,0;0,3.4641,0;2,6.9282,0;1.866,-2.9641,0;.5,4.3301,0;1.5,6.0622,0;1,5.1962,0;1,-3.4641,0;.5,-2.5981,0;-.5,.866,0;0,-1.7321,0;-2,1.7321,0;4,8.6603,0;-1.366,.366,0;-.866,-2.2321,0;2.5,9.5263,0;.5,0,0;-1,-.866,0;3.8481,-2.3971,0;3.3481,-1.5311,0;4.0311,-1.7141,0;2.567,10.6423,0;3.433,10.1423,0;3.25,10.8253,0;-.933,2.8481,0;-.067,2.3481,0;2.933,7.5442,0;2.067,8.0442,0;2.4821,-2.0311,0;2.9821,-2.8971,0;-.433,3.7141,0;.433,3.2141,0;2.433,6.6782,0;1.567,7.1782,0;1.616,-2.5311,0;2.116,-3.3971,0;.067,4.5801,0;.933,4.0801,0;1.933,5.8122,0;1.067,6.3122,0;.567,5.4462,0;1.433,4.9462,0;.567,-3.7141,0;1.25,-3.8971,0;.933,-2.3481,0;.067,-2.8481,0;-.067,1.116,0;.433,-1.4821,0;-1.799,.616,0;-1.299,-1.9821,0;
Duplicates	ChEBI179281_s0_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179281_s0_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179281_s0_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179281_s0_t0.sdf