CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186858 (101346)

Formula C₂₁H₃₆O₄

MW 352.51

InChIKey IMNSNWGUJWPUOQ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 25

Number_Rings 0

Number_Bonds 60

Rotat_Bonds 19

Unbranched_Chain 15

Chiral_Centers 1

ONatoms 4

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 5.57

logP 4.9029

PSA 63.6

MR 104.76

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -206.14782

PM7_Total_Energy_ev -4247.63128

PM7_Electronic_Energy_ev -30608.28457

PM7_Dipole_Debye 4.25735

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.21

PM7_LUMO_Energy_ev 0.174

PM7_COSMO_Area_square_ang 470.64

PM7_COSMO_Volue_cubic_ang 497.81

PM7_Electron_Affinity_ev -0.174

PM7_Ionization_Energy_ev 9.21

PM7_Energy_Gap_ev 9.384

PM7_Global_Hardness_ev 4.692

PM7_Global_Softness_ev 0.21312872975277067

PM7_Chemical_Potential_ev -4.518

PM7_Electronigativity_ev 4.518

PM7_Back_Donation_Energy_ev -1.173

PM7_Electrophilicity_ev 2.1752263427109972

OPENEYE_Name [(2~{R},16~{E})-2-hydroxy-4-oxo-nonadeca-16,18-dienyl] acetate

SMILES C=CC=CCCCCCCCCCCCC(=O)CC(COC(=O)C)O

Canonical_SMILES C=C/C=C/CCCCCCCCCCCC(=O)C[C@H](COC(=O)C)O

InChI 1/C21H36O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20(23)17-21(24)18-25-19(2)22/h3-5,21,24H,1,6-18H2,2H3

InChI_3D 1S/C21H36O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20(23)17-21(24)18-25-19(2)22/h3-5,21,24H,1,6-18H2,2H3/b5-4+/t21-/m1/s1

AuxInfo 1/0/N:1,7,2,3,4,8,11,13,15,17,19,18,16,14,12,9,10,20,6,5,21,23,22,24,25/rA:61cCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;w3;;;s6;s4;s5;s5;s8;s9;s11;s12;s13;s14;s15;s16;s17s18;;s10s20;d5;d6;s21;s6s20;s1;s1;s2;s3;s4;s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s24;/rC:;1,0,0;1.5,.866,0;1,1.7321,0;7,12.1244,0;11.5,11.2583,0;12.5,11.2583,0;1.5,2.5981,0;6.5,11.2583,0;8,12.1244,0;2,3.4641,0;6,10.3923,0;2.5,4.3301,0;5.5,9.5263,0;3,5.1962,0;5,8.6603,0;3.5,6.0622,0;4.5,7.7942,0;4,6.9282,0;10,12.1244,0;9,12.1244,0;6.5,12.9904,0;11,10.3923,0;9,11.1244,0;11,12.1244,0;-.25,-.433,0;-.25,.433,0;1.25,-.433,0;2,.866,0;.5,1.7321,0;12.5,10.7583,0;12.5,11.7583,0;13,11.2583,0;1.933,2.3481,0;1.067,2.8481,0;6.067,11.5083,0;6.933,11.0083,0;8,11.6244,0;8,12.6244,0;2.433,3.2141,0;1.567,3.7141,0;5.567,10.6423,0;6.433,10.1423,0;2.933,4.0801,0;2.067,4.5801,0;5.067,9.7763,0;5.933,9.2763,0;3.433,4.9462,0;2.567,5.4462,0;4.567,8.9103,0;5.433,8.4103,0;3.933,5.8122,0;3.067,6.3122,0;4.067,8.0442,0;4.933,7.5442,0;4.433,6.6782,0;3.567,7.1782,0;10,11.6244,0;10,12.6244,0;9,12.6244,0;8.567,10.8744,0;

Duplicates ChEBI186858

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186858.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186858.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186858.sdf

Formula	C₂₁H₃₆O₄
MW	352.51
InChIKey	IMNSNWGUJWPUOQ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	25
Number_Rings	0
Number_Bonds	60
Rotat_Bonds	19
Unbranched_Chain	15
Chiral_Centers	1
ONatoms	4
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	5.57
logP	4.9029
PSA	63.6
MR	104.76
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-206.14782
PM7_Total_Energy_ev	-4247.63128
PM7_Electronic_Energy_ev	-30608.28457
PM7_Dipole_Debye	4.25735
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.21
PM7_LUMO_Energy_ev	0.174
PM7_COSMO_Area_square_ang	470.64
PM7_COSMO_Volue_cubic_ang	497.81
PM7_Electron_Affinity_ev	-0.174
PM7_Ionization_Energy_ev	9.21
PM7_Energy_Gap_ev	9.384
PM7_Global_Hardness_ev	4.692
PM7_Global_Softness_ev	0.21312872975277067
PM7_Chemical_Potential_ev	-4.518
PM7_Electronigativity_ev	4.518
PM7_Back_Donation_Energy_ev	-1.173
PM7_Electrophilicity_ev	2.1752263427109972
OPENEYE_Name	[(2~{R},16~{E})-2-hydroxy-4-oxo-nonadeca-16,18-dienyl] acetate
SMILES	C=CC=CCCCCCCCCCCCC(=O)CC(COC(=O)C)O
Canonical_SMILES	C=C/C=C/CCCCCCCCCCCC(=O)C[C@H](COC(=O)C)O
InChI	1/C21H36O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20(23)17-21(24)18-25-19(2)22/h3-5,21,24H,1,6-18H2,2H3
InChI_3D	1S/C21H36O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20(23)17-21(24)18-25-19(2)22/h3-5,21,24H,1,6-18H2,2H3/b5-4+/t21-/m1/s1
AuxInfo	1/0/N:1,7,2,3,4,8,11,13,15,17,19,18,16,14,12,9,10,20,6,5,21,23,22,24,25/rA:61cCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s2;w3;;;s6;s4;s5;s5;s8;s9;s11;s12;s13;s14;s15;s16;s17s18;;s10s20;d5;d6;s21;s6s20;s1;s1;s2;s3;s4;s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s24;/rC:;1,0,0;1.5,.866,0;1,1.7321,0;7,12.1244,0;11.5,11.2583,0;12.5,11.2583,0;1.5,2.5981,0;6.5,11.2583,0;8,12.1244,0;2,3.4641,0;6,10.3923,0;2.5,4.3301,0;5.5,9.5263,0;3,5.1962,0;5,8.6603,0;3.5,6.0622,0;4.5,7.7942,0;4,6.9282,0;10,12.1244,0;9,12.1244,0;6.5,12.9904,0;11,10.3923,0;9,11.1244,0;11,12.1244,0;-.25,-.433,0;-.25,.433,0;1.25,-.433,0;2,.866,0;.5,1.7321,0;12.5,10.7583,0;12.5,11.7583,0;13,11.2583,0;1.933,2.3481,0;1.067,2.8481,0;6.067,11.5083,0;6.933,11.0083,0;8,11.6244,0;8,12.6244,0;2.433,3.2141,0;1.567,3.7141,0;5.567,10.6423,0;6.433,10.1423,0;2.933,4.0801,0;2.067,4.5801,0;5.067,9.7763,0;5.933,9.2763,0;3.433,4.9462,0;2.567,5.4462,0;4.567,8.9103,0;5.433,8.4103,0;3.933,5.8122,0;3.067,6.3122,0;4.067,8.0442,0;4.933,7.5442,0;4.433,6.6782,0;3.567,7.1782,0;10,11.6244,0;10,12.6244,0;9,12.6244,0;8.567,10.8744,0;
Duplicates	ChEBI186858
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186858.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186858.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186858.sdf