CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188760_s0_t1 (103054)

Formula C₁₈H₃₂O₆

MW 344.45

InChIKey YEXXYBSBBJBPSO-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 24

Number_Rings 0

Number_Bonds 55

Rotat_Bonds 15

Unbranched_Chain 4

Chiral_Centers 2

ONatoms 6

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.85

logP 2.9805

PSA 82.06

MR 92.9828

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -291.01136

PM7_Total_Energy_ev -4415.43403

PM7_Electronic_Energy_ev -37648.02237

PM7_Dipole_Debye 3.1519

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.367

PM7_LUMO_Energy_ev -0.651

PM7_COSMO_Area_square_ang 374.39

PM7_COSMO_Volue_cubic_ang 463.14

PM7_Electron_Affinity_ev 0.651

PM7_Ionization_Energy_ev 10.367

PM7_Energy_Gap_ev 9.716

PM7_Global_Hardness_ev 4.858

PM7_Global_Softness_ev 0.20584602717167558

PM7_Chemical_Potential_ev -5.509

PM7_Electronigativity_ev 5.509

PM7_Back_Donation_Energy_ev -1.2145

PM7_Electrophilicity_ev 3.1236188760806916

OPENEYE_Name diethyl 2-[(2~{S},3~{R})-1-ethoxy-3-ethyl-2-hydroxy-heptylidene]propanedioate

SMILES C(C(CC)CCCC)(C(=C(C(=O)OCC)C(=O)OCC)OCC)O

Canonical_SMILES CCCC[C@H]([C@@H](C(=C(C(=O)OCC)C(=O)OCC)OCC)O)CC

InChI 1/C18H32O6/c1-6-11-12-13(7-2)15(19)16(22-8-3)14(17(20)23-9-4)18(21)24-10-5/h13,15,19H,6-12H2,1-5H3

InChI_3D 1S/C18H32O6/c1-6-11-12-13(7-2)15(19)16(22-8-3)14(17(20)23-9-4)18(21)24-10-5/h13,15,19H,6-12H2,1-5H3/t13-,15+/m1/s1

AuxInfo 1/0/N:4,5,8,6,7,9,10,15,13,14,11,12,16,18,1,17,2,3,19,20,21,24,22,23/E:(4,5)(9,10)(17,18)(20,21)(23,24)/rA:56cCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s4;s5;s9;s11;s6;s7;s8;s1s10s12;s1;s2s3d17;s1;d2;d3;s2s13;s3s14;s15s17;s1;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s19;/rC:;-2.5,-.866,0;-1,-1.7321,0;5,0,0;1,2,0;-5,-1.732,0;-.5,-4.3301,0;-.5,2.5981,0;4,0,0;1,1,0;3,0,0;2,0,0;-4,-1.732,0;-1,-3.4641,0;-1,1.7321,0;1,0,0;-1,0,0;-1.5,-.866,0;0,-1,0;-3,0,0;0,-1.7321,0;-3,-1.7321,0;-1.5,-2.5981,0;-1.5,.866,0;0,.5,0;5,-.5,0;5,.5,0;5.5,0,0;.5,2,0;1.5,2,0;1,2.5,0;-5,-2.232,0;-5,-1.232,0;-5.5,-1.732,0;-.067,-4.0801,0;-.933,-4.5801,0;-.25,-4.7631,0;-.933,2.8481,0;-.067,2.3481,0;-.25,3.0311,0;4,-.5,0;4,.5,0;1.5,1,0;.5,1,0;3,-.5,0;3,.5,0;2,-.5,0;2,.5,0;-4,-2.232,0;-4,-1.232,0;-1.433,-3.7141,0;-.567,-3.2141,0;-.567,1.4821,0;-1.433,1.9821,0;1,-.5,0;.433,-1.25,0;

Duplicates ChEBI188760_s0_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188760_s0_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188760_s0_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188760_s0_t1.sdf

Formula	C₁₈H₃₂O₆
MW	344.45
InChIKey	YEXXYBSBBJBPSO-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	24
Number_Rings	0
Number_Bonds	55
Rotat_Bonds	15
Unbranched_Chain	4
Chiral_Centers	2
ONatoms	6
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.85
logP	2.9805
PSA	82.06
MR	92.9828
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-291.01136
PM7_Total_Energy_ev	-4415.43403
PM7_Electronic_Energy_ev	-37648.02237
PM7_Dipole_Debye	3.1519
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.367
PM7_LUMO_Energy_ev	-0.651
PM7_COSMO_Area_square_ang	374.39
PM7_COSMO_Volue_cubic_ang	463.14
PM7_Electron_Affinity_ev	0.651
PM7_Ionization_Energy_ev	10.367
PM7_Energy_Gap_ev	9.716
PM7_Global_Hardness_ev	4.858
PM7_Global_Softness_ev	0.20584602717167558
PM7_Chemical_Potential_ev	-5.509
PM7_Electronigativity_ev	5.509
PM7_Back_Donation_Energy_ev	-1.2145
PM7_Electrophilicity_ev	3.1236188760806916
OPENEYE_Name	diethyl 2-[(2~{S},3~{R})-1-ethoxy-3-ethyl-2-hydroxy-heptylidene]propanedioate
SMILES	C(C(CC)CCCC)(C(=C(C(=O)OCC)C(=O)OCC)OCC)O
Canonical_SMILES	CCCC[C@H]([C@@H](C(=C(C(=O)OCC)C(=O)OCC)OCC)O)CC
InChI	1/C18H32O6/c1-6-11-12-13(7-2)15(19)16(22-8-3)14(17(20)23-9-4)18(21)24-10-5/h13,15,19H,6-12H2,1-5H3
InChI_3D	1S/C18H32O6/c1-6-11-12-13(7-2)15(19)16(22-8-3)14(17(20)23-9-4)18(21)24-10-5/h13,15,19H,6-12H2,1-5H3/t13-,15+/m1/s1
AuxInfo	1/0/N:4,5,8,6,7,9,10,15,13,14,11,12,16,18,1,17,2,3,19,20,21,24,22,23/E:(4,5)(9,10)(17,18)(20,21)(23,24)/rA:56cCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s4;s5;s9;s11;s6;s7;s8;s1s10s12;s1;s2s3d17;s1;d2;d3;s2s13;s3s14;s15s17;s1;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s19;/rC:;-2.5,-.866,0;-1,-1.7321,0;5,0,0;1,2,0;-5,-1.732,0;-.5,-4.3301,0;-.5,2.5981,0;4,0,0;1,1,0;3,0,0;2,0,0;-4,-1.732,0;-1,-3.4641,0;-1,1.7321,0;1,0,0;-1,0,0;-1.5,-.866,0;0,-1,0;-3,0,0;0,-1.7321,0;-3,-1.7321,0;-1.5,-2.5981,0;-1.5,.866,0;0,.5,0;5,-.5,0;5,.5,0;5.5,0,0;.5,2,0;1.5,2,0;1,2.5,0;-5,-2.232,0;-5,-1.232,0;-5.5,-1.732,0;-.067,-4.0801,0;-.933,-4.5801,0;-.25,-4.7631,0;-.933,2.8481,0;-.067,2.3481,0;-.25,3.0311,0;4,-.5,0;4,.5,0;1.5,1,0;.5,1,0;3,-.5,0;3,.5,0;2,-.5,0;2,.5,0;-4,-2.232,0;-4,-1.232,0;-1.433,-3.7141,0;-.567,-3.2141,0;-.567,1.4821,0;-1.433,1.9821,0;1,-.5,0;.433,-1.25,0;
Duplicates	ChEBI188760_s0_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188760_s0_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188760_s0_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188760_s0_t1.sdf