CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187799 (102201)

Formula C₁₇H₃₀O₅

MW 314.42

InChIKey LIMKXIDXBKHPRU-UYBDAZJANA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 22

Number_Rings 0

Number_Bonds 51

Rotat_Bonds 17

Unbranched_Chain 13

Chiral_Centers 1

ONatoms 5

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.3

logP 3.4522

PSA 83.83

MR 87.5776

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -257.58381

PM7_Total_Energy_ev -3971.05235

PM7_Electronic_Energy_ev -26801.79686

PM7_Dipole_Debye 1.24077

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.681

PM7_LUMO_Energy_ev 0.346

PM7_COSMO_Area_square_ang 403.79

PM7_COSMO_Volue_cubic_ang 424.76

PM7_Electron_Affinity_ev -0.346

PM7_Ionization_Energy_ev 9.681

PM7_Energy_Gap_ev 10.027

PM7_Global_Hardness_ev 5.0135

PM7_Global_Softness_ev 0.1994614540740002

PM7_Chemical_Potential_ev -4.6675

PM7_Electronigativity_ev 4.6675

PM7_Back_Donation_Energy_ev -1.253375

PM7_Electrophilicity_ev 2.1726893637179616

OPENEYE_Name (2~{S})-2-hydroxy-3-[(~{Z})-tetradec-10-enoyl]oxy-propanoic acid

SMILES C(=CCCCCCCCCC(=O)OCC(C(=O)O)O)CCC

Canonical_SMILES CCC/C=CCCCCCCCCC(=O)OC[C@@H](C(=O)O)O

InChI 1/C17H30O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-16(19)22-14-15(18)17(20)21/h4-5,15,18H,2-3,6-14H2,1H3,(H,20,21)/f/h20H

InChI_3D 1S/C17H30O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-16(19)22-14-15(18)17(20)21/h4-5,15,18H,2-3,6-14H2,1H3,(H,20,21)/b5-4-/t15-/m0/s1

AuxInfo 1/1/N:5,9,6,1,2,7,10,12,14,15,13,11,8,16,17,3,4,21,18,19,20,22/E:(20,21)/F:5,9,6,1,2,7,10,12,14,15,13,11,8,16,17,3,4,21,18,20,19,22/rA:52cCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;s1;s2;s3;s5s6;s7;s8;s10;s11;s12;s13s14;;s4s16;d3;d4;s4;s17;s3s16;s1;s2;s5;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s20;s21;/rC:;-.5,-.866,0;4,-8.6603,0;6.5,-11.2583,0;-1.5,2.5981,0;-.5,.866,0;0,-1.7321,0;3.5,-7.7942,0;-1,1.7321,0;.5,-2.5981,0;3,-6.9282,0;1,-3.4641,0;2.5,-6.0622,0;1.5,-4.3301,0;2,-5.1962,0;5.5,-9.5263,0;6,-10.3923,0;3.5,-9.5263,0;6,-12.1244,0;7.5,-11.2583,0;5.134,-10.8923,0;5,-8.6603,0;.5,0,0;-1,-.866,0;-1.067,2.8481,0;-1.933,2.3481,0;-1.75,3.0311,0;-.067,1.116,0;-.933,.616,0;.433,-1.4821,0;-.433,-1.9821,0;3.067,-8.0442,0;3.933,-7.5442,0;-1.433,1.4821,0;-.567,1.9821,0;.933,-2.3481,0;.067,-2.8481,0;2.567,-7.1782,0;3.433,-6.6782,0;1.433,-3.2141,0;.567,-3.7141,0;2.067,-6.3122,0;2.933,-5.8122,0;1.933,-4.0801,0;1.067,-4.5801,0;1.567,-5.4462,0;2.433,-4.9462,0;5.067,-9.7763,0;5.933,-9.2763,0;6.433,-10.1423,0;7.75,-11.6913,0;5.134,-11.3923,0;

Duplicates ChEBI187799

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187799.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187799.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187799.sdf

Formula	C₁₇H₃₀O₅
MW	314.42
InChIKey	LIMKXIDXBKHPRU-UYBDAZJANA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	22
Number_Rings	0
Number_Bonds	51
Rotat_Bonds	17
Unbranched_Chain	13
Chiral_Centers	1
ONatoms	5
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.3
logP	3.4522
PSA	83.83
MR	87.5776
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-257.58381
PM7_Total_Energy_ev	-3971.05235
PM7_Electronic_Energy_ev	-26801.79686
PM7_Dipole_Debye	1.24077
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.681
PM7_LUMO_Energy_ev	0.346
PM7_COSMO_Area_square_ang	403.79
PM7_COSMO_Volue_cubic_ang	424.76
PM7_Electron_Affinity_ev	-0.346
PM7_Ionization_Energy_ev	9.681
PM7_Energy_Gap_ev	10.027
PM7_Global_Hardness_ev	5.0135
PM7_Global_Softness_ev	0.1994614540740002
PM7_Chemical_Potential_ev	-4.6675
PM7_Electronigativity_ev	4.6675
PM7_Back_Donation_Energy_ev	-1.253375
PM7_Electrophilicity_ev	2.1726893637179616
OPENEYE_Name	(2~{S})-2-hydroxy-3-[(~{Z})-tetradec-10-enoyl]oxy-propanoic acid
SMILES	C(=CCCCCCCCCC(=O)OCC(C(=O)O)O)CCC
Canonical_SMILES	CCC/C=CCCCCCCCCC(=O)OC[C@@H](C(=O)O)O
InChI	1/C17H30O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-16(19)22-14-15(18)17(20)21/h4-5,15,18H,2-3,6-14H2,1H3,(H,20,21)/f/h20H
InChI_3D	1S/C17H30O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-16(19)22-14-15(18)17(20)21/h4-5,15,18H,2-3,6-14H2,1H3,(H,20,21)/b5-4-/t15-/m0/s1
AuxInfo	1/1/N:5,9,6,1,2,7,10,12,14,15,13,11,8,16,17,3,4,21,18,19,20,22/E:(20,21)/F:5,9,6,1,2,7,10,12,14,15,13,11,8,16,17,3,4,21,18,20,19,22/rA:52cCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;s1;s2;s3;s5s6;s7;s8;s10;s11;s12;s13s14;;s4s16;d3;d4;s4;s17;s3s16;s1;s2;s5;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s20;s21;/rC:;-.5,-.866,0;4,-8.6603,0;6.5,-11.2583,0;-1.5,2.5981,0;-.5,.866,0;0,-1.7321,0;3.5,-7.7942,0;-1,1.7321,0;.5,-2.5981,0;3,-6.9282,0;1,-3.4641,0;2.5,-6.0622,0;1.5,-4.3301,0;2,-5.1962,0;5.5,-9.5263,0;6,-10.3923,0;3.5,-9.5263,0;6,-12.1244,0;7.5,-11.2583,0;5.134,-10.8923,0;5,-8.6603,0;.5,0,0;-1,-.866,0;-1.067,2.8481,0;-1.933,2.3481,0;-1.75,3.0311,0;-.067,1.116,0;-.933,.616,0;.433,-1.4821,0;-.433,-1.9821,0;3.067,-8.0442,0;3.933,-7.5442,0;-1.433,1.4821,0;-.567,1.9821,0;.933,-2.3481,0;.067,-2.8481,0;2.567,-7.1782,0;3.433,-6.6782,0;1.433,-3.2141,0;.567,-3.7141,0;2.067,-6.3122,0;2.933,-5.8122,0;1.933,-4.0801,0;1.067,-4.5801,0;1.567,-5.4462,0;2.433,-4.9462,0;5.067,-9.7763,0;5.933,-9.2763,0;6.433,-10.1423,0;7.75,-11.6913,0;5.134,-11.3923,0;
Duplicates	ChEBI187799
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187799.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187799.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187799.sdf