CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188734_s0_t0 (103031)

Formula C₂₀H₃₆O₄

MW 340.5

InChIKey GRBBECUHXQCEBW-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 24

Number_Rings 0

Number_Bonds 59

Rotat_Bonds 17

Unbranched_Chain 14

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 5.78

logP 4.7368

PSA 63.6

MR 100.427

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -223.47807

PM7_Total_Energy_ev -4125.21082

PM7_Electronic_Energy_ev -30969.23368

PM7_Dipole_Debye 6.32663

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.933

PM7_LUMO_Energy_ev -0.474

PM7_COSMO_Area_square_ang 439.28

PM7_COSMO_Volue_cubic_ang 480

PM7_Electron_Affinity_ev 0.474

PM7_Ionization_Energy_ev 9.933

PM7_Energy_Gap_ev 9.459

PM7_Global_Hardness_ev 4.7295

PM7_Global_Softness_ev 0.2114388413151496

PM7_Chemical_Potential_ev -5.2035

PM7_Electronigativity_ev 5.2035

PM7_Back_Donation_Energy_ev -1.182375

PM7_Electrophilicity_ev 2.8625026165556613

OPENEYE_Name methyl (~{E})-2-[(1~{S})-1-hydroxy-2-oxo-propyl]hexadec-2-enoate

SMILES C(=C(C(=O)OC)C(C(=O)C)O)CCCCCCCCCCCCC

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

InChI 1/C20H36O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-18(20(23)24-3)19(22)17(2)21/h16,19,22H,4-15H2,1-3H3

InChI_3D 1S/C20H36O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-18(20(23)24-3)19(22)17(2)21/h16,19,22H,4-15H2,1-3H3/b18-16+/t19-/m1/s1

AuxInfo 1/0/N:6,5,7,9,11,13,15,17,19,18,16,14,12,10,8,1,4,2,20,3,22,23,21,24/rA:60cCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;s2;;s4;;;s1;s6;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17s18;s2s4;d3;d4;s20;s3s7;s1;s5;s5;s5;s6;s6;s6;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;s23;/rC:;-.5,-.866,0;0,-1.7321,0;-2.5,-.866,0;-3,-1.7321,0;-6.5,11.2583,0;0,-3.4641,0;-.5,.866,0;-6,10.3923,0;-1,1.7321,0;-5.5,9.5263,0;-1.5,2.5981,0;-5,8.6603,0;-2,3.4641,0;-4.5,7.7942,0;-2.5,4.3301,0;-4,6.9282,0;-3,5.1962,0;-3.5,6.0622,0;-1.5,-.866,0;1,-1.7321,0;-3,0,0;-1.5,.134,0;-.5,-2.5981,0;.5,0,0;-3.433,-1.4821,0;-2.567,-1.9821,0;-3.25,-2.1651,0;-6.067,11.5083,0;-6.933,11.0083,0;-6.75,11.6913,0;-.433,-3.7141,0;.433,-3.2141,0;.25,-3.8971,0;-.067,1.116,0;-.933,.616,0;-6.433,10.1423,0;-5.567,10.6423,0;-.567,1.9821,0;-1.433,1.4821,0;-5.933,9.2763,0;-5.067,9.7763,0;-1.067,2.8481,0;-1.933,2.3481,0;-5.433,8.4103,0;-4.567,8.9103,0;-1.567,3.7141,0;-2.433,3.2141,0;-4.933,7.5442,0;-4.067,8.0442,0;-2.067,4.5801,0;-2.933,4.0801,0;-4.433,6.6782,0;-3.567,7.1782,0;-2.567,5.4462,0;-3.433,4.9462,0;-3.933,5.8122,0;-3.067,6.3122,0;-1.5,-1.366,0;-1.933,.384,0;

Duplicates ChEBI188734_s0_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188734_s0_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188734_s0_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188734_s0_t0.sdf

Formula	C₂₀H₃₆O₄
MW	340.5
InChIKey	GRBBECUHXQCEBW-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	24
Number_Rings	0
Number_Bonds	59
Rotat_Bonds	17
Unbranched_Chain	14
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	5.78
logP	4.7368
PSA	63.6
MR	100.427
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-223.47807
PM7_Total_Energy_ev	-4125.21082
PM7_Electronic_Energy_ev	-30969.23368
PM7_Dipole_Debye	6.32663
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.933
PM7_LUMO_Energy_ev	-0.474
PM7_COSMO_Area_square_ang	439.28
PM7_COSMO_Volue_cubic_ang	480
PM7_Electron_Affinity_ev	0.474
PM7_Ionization_Energy_ev	9.933
PM7_Energy_Gap_ev	9.459
PM7_Global_Hardness_ev	4.7295
PM7_Global_Softness_ev	0.2114388413151496
PM7_Chemical_Potential_ev	-5.2035
PM7_Electronigativity_ev	5.2035
PM7_Back_Donation_Energy_ev	-1.182375
PM7_Electrophilicity_ev	2.8625026165556613
OPENEYE_Name	methyl (~{E})-2-[(1~{S})-1-hydroxy-2-oxo-propyl]hexadec-2-enoate
SMILES	C(=C(C(=O)OC)C(C(=O)C)O)CCCCCCCCCCCCC
Canonical_SMILES	CCCCCCCCCCCCC/C=C([C@@H](C(=O)C)O)/C(=O)OC
InChI	1/C20H36O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-18(20(23)24-3)19(22)17(2)21/h16,19,22H,4-15H2,1-3H3
InChI_3D	1S/C20H36O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-18(20(23)24-3)19(22)17(2)21/h16,19,22H,4-15H2,1-3H3/b18-16+/t19-/m1/s1
AuxInfo	1/0/N:6,5,7,9,11,13,15,17,19,18,16,14,12,10,8,1,4,2,20,3,22,23,21,24/rA:60cCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;s2;;s4;;;s1;s6;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17s18;s2s4;d3;d4;s20;s3s7;s1;s5;s5;s5;s6;s6;s6;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;s23;/rC:;-.5,-.866,0;0,-1.7321,0;-2.5,-.866,0;-3,-1.7321,0;-6.5,11.2583,0;0,-3.4641,0;-.5,.866,0;-6,10.3923,0;-1,1.7321,0;-5.5,9.5263,0;-1.5,2.5981,0;-5,8.6603,0;-2,3.4641,0;-4.5,7.7942,0;-2.5,4.3301,0;-4,6.9282,0;-3,5.1962,0;-3.5,6.0622,0;-1.5,-.866,0;1,-1.7321,0;-3,0,0;-1.5,.134,0;-.5,-2.5981,0;.5,0,0;-3.433,-1.4821,0;-2.567,-1.9821,0;-3.25,-2.1651,0;-6.067,11.5083,0;-6.933,11.0083,0;-6.75,11.6913,0;-.433,-3.7141,0;.433,-3.2141,0;.25,-3.8971,0;-.067,1.116,0;-.933,.616,0;-6.433,10.1423,0;-5.567,10.6423,0;-.567,1.9821,0;-1.433,1.4821,0;-5.933,9.2763,0;-5.067,9.7763,0;-1.067,2.8481,0;-1.933,2.3481,0;-5.433,8.4103,0;-4.567,8.9103,0;-1.567,3.7141,0;-2.433,3.2141,0;-4.933,7.5442,0;-4.067,8.0442,0;-2.067,4.5801,0;-2.933,4.0801,0;-4.433,6.6782,0;-3.567,7.1782,0;-2.567,5.4462,0;-3.433,4.9462,0;-3.933,5.8122,0;-3.067,6.3122,0;-1.5,-1.366,0;-1.933,.384,0;
Duplicates	ChEBI188734_s0_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188734_s0_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188734_s0_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188734_s0_t0.sdf