CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179280_s0_t0 (95292)

Formula C₁₉H₃₄O₅

MW 342.47

InChIKey ANQDBAGCBZAGCW-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 -260.26901

PM7_Total_Energy_ev -4270.48236

PM7_Electronic_Energy_ev -33388.12488

PM7_Dipole_Debye 3.85891

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.218

PM7_LUMO_Energy_ev -0.034

PM7_COSMO_Area_square_ang 400.17

PM7_COSMO_Volue_cubic_ang 473.41

PM7_Electron_Affinity_ev 0.034

PM7_Ionization_Energy_ev 10.218

PM7_Energy_Gap_ev 10.184

PM7_Global_Hardness_ev 5.092

PM7_Global_Softness_ev 0.19638648860958366

PM7_Chemical_Potential_ev -5.126

PM7_Electronigativity_ev 5.126

PM7_Back_Donation_Energy_ev -1.273

PM7_Electrophilicity_ev 2.5801135113904166

OPENEYE_Name methyl (~{E},9~{S},12~{R})-9,12-dihydroxy-13-oxo-octadec-10-enoate

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

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

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

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

AuxInfo 1/0/N:5,6,9,12,14,15,13,10,16,11,17,7,8,2,1,19,3,18,4,23,20,22,21,24/rA:58cCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;;s3;s4;s5;s7;s8;s9s10;s11;s13;s14;s15;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;4,-8.6603,0;-6,1.7321,0;4,-10.3923,0;-2,1.7321,0;3.5,-7.7942,0;-5,1.7321,0;-3,1.7321,0;3,-6.9282,0;-4,1.7321,0;2.5,-6.0622,0;2,-5.1962,0;1.5,-4.3301,0;1,-3.4641,0;.5,-2.5981,0;-.5,.866,0;0,-1.7321,0;-.5,2.5981,0;5,-8.6603,0;.366,1.366,0;-.866,-2.2321,0;3.5,-9.5263,0;.5,0,0;-1,-.866,0;-6,1.2321,0;-6,2.2321,0;-6.5,1.7321,0;3.567,-10.6423,0;4.433,-10.1423,0;4.25,-10.8253,0;-2,1.2321,0;-2,2.2321,0;3.933,-7.5442,0;3.067,-8.0442,0;-5,2.2321,0;-5,1.2321,0;-3,1.2321,0;-3,2.2321,0;3.433,-6.6782,0;2.567,-7.1782,0;-4,2.2321,0;-4,1.2321,0;2.933,-5.8122,0;2.067,-6.3122,0;2.433,-4.9462,0;1.567,-5.4462,0;1.933,-4.0801,0;1.067,-4.5801,0;1.433,-3.2141,0;.567,-3.7141,0;.933,-2.3481,0;.067,-2.8481,0;-.933,.616,0;.433,-1.4821,0;.799,1.116,0;-1.299,-1.9821,0;

Duplicates ChEBI179280_s0_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179280_s0_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179280_s0_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179280_s0_t0.sdf

Formula	C₁₉H₃₄O₅
MW	342.47
InChIKey	ANQDBAGCBZAGCW-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	-260.26901
PM7_Total_Energy_ev	-4270.48236
PM7_Electronic_Energy_ev	-33388.12488
PM7_Dipole_Debye	3.85891
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.218
PM7_LUMO_Energy_ev	-0.034
PM7_COSMO_Area_square_ang	400.17
PM7_COSMO_Volue_cubic_ang	473.41
PM7_Electron_Affinity_ev	0.034
PM7_Ionization_Energy_ev	10.218
PM7_Energy_Gap_ev	10.184
PM7_Global_Hardness_ev	5.092
PM7_Global_Softness_ev	0.19638648860958366
PM7_Chemical_Potential_ev	-5.126
PM7_Electronigativity_ev	5.126
PM7_Back_Donation_Energy_ev	-1.273
PM7_Electrophilicity_ev	2.5801135113904166
OPENEYE_Name	methyl (~{E},9~{S},12~{R})-9,12-dihydroxy-13-oxo-octadec-10-enoate
SMILES	C(=CC(CCCCCCCC(=O)OC)O)C(C(=O)CCCCC)O
Canonical_SMILES	CCCCCC(=O)[C@@H](/C=C/[C@H](CCCCCCCC(=O)OC)O)O
InChI	1/C19H34O5/c1-3-4-8-12-17(21)18(22)15-14-16(20)11-9-6-5-7-10-13-19(23)24-2/h14-16,18,20,22H,3-13H2,1-2H3
InChI_3D	1S/C19H34O5/c1-3-4-8-12-17(21)18(22)15-14-16(20)11-9-6-5-7-10-13-19(23)24-2/h14-16,18,20,22H,3-13H2,1-2H3/b15-14+/t16-,18+/m0/s1
AuxInfo	1/0/N:5,6,9,12,14,15,13,10,16,11,17,7,8,2,1,19,3,18,4,23,20,22,21,24/rA:58cCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;;s3;s4;s5;s7;s8;s9s10;s11;s13;s14;s15;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;4,-8.6603,0;-6,1.7321,0;4,-10.3923,0;-2,1.7321,0;3.5,-7.7942,0;-5,1.7321,0;-3,1.7321,0;3,-6.9282,0;-4,1.7321,0;2.5,-6.0622,0;2,-5.1962,0;1.5,-4.3301,0;1,-3.4641,0;.5,-2.5981,0;-.5,.866,0;0,-1.7321,0;-.5,2.5981,0;5,-8.6603,0;.366,1.366,0;-.866,-2.2321,0;3.5,-9.5263,0;.5,0,0;-1,-.866,0;-6,1.2321,0;-6,2.2321,0;-6.5,1.7321,0;3.567,-10.6423,0;4.433,-10.1423,0;4.25,-10.8253,0;-2,1.2321,0;-2,2.2321,0;3.933,-7.5442,0;3.067,-8.0442,0;-5,2.2321,0;-5,1.2321,0;-3,1.2321,0;-3,2.2321,0;3.433,-6.6782,0;2.567,-7.1782,0;-4,2.2321,0;-4,1.2321,0;2.933,-5.8122,0;2.067,-6.3122,0;2.433,-4.9462,0;1.567,-5.4462,0;1.933,-4.0801,0;1.067,-4.5801,0;1.433,-3.2141,0;.567,-3.7141,0;.933,-2.3481,0;.067,-2.8481,0;-.933,.616,0;.433,-1.4821,0;.799,1.116,0;-1.299,-1.9821,0;
Duplicates	ChEBI179280_s0_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179280_s0_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179280_s0_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179280_s0_t0.sdf