CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188760_s0_t0 (103053)

Formula C₁₈H₃₂O₆

MW 344.45

InChIKey VWLJMBDTFFGPSV-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 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.23

logP 2.9194

PSA 78.9

MR 92.495

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -293.84207

PM7_Total_Energy_ev -4415.56685

PM7_Electronic_Energy_ev -37827.5939

PM7_Dipole_Debye 5.33825

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.503

PM7_LUMO_Energy_ev 0.509

PM7_COSMO_Area_square_ang 368.22

PM7_COSMO_Volue_cubic_ang 466.35

PM7_Electron_Affinity_ev -0.509

PM7_Ionization_Energy_ev 9.503

PM7_Energy_Gap_ev 10.012

PM7_Global_Hardness_ev 5.006

PM7_Global_Softness_ev 0.1997602876548142

PM7_Chemical_Potential_ev -4.497

PM7_Electronigativity_ev 4.497

PM7_Back_Donation_Energy_ev -1.2515

PM7_Electrophilicity_ev 2.0198770475429484

OPENEYE_Name diethyl 2-[(1~{R},3~{R})-1-ethoxy-3-ethyl-2-oxo-heptyl]propanedioate

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

Canonical_SMILES CCCC[C@H](C(=O)[C@@H](C(C(=O)OCC)C(=O)OCC)OCC)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/h13-14,16H,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/h13-14,16H,6-12H2,1-5H3/t13-,16-/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;s2s3s17;d1;d2;d3;s2s13;s3s14;s15s17;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;s17;s18;/rC:;-1.5,2.5981,0;-.134,2.2321,0;-2.5,-4.3301,0;1.2321,-1.866,0;-3.5,4.3301,0;2.4641,2.7321,0;-3.0981,-.634,0;-2,-3.4641,0;.366,-1.366,0;-1.5,-2.5981,0;-1,-1.7321,0;-3,3.4641,0;1.5981,2.2321,0;-2.2321,-.134,0;-.5,-.866,0;-.5,.866,0;-1,1.7321,0;1,0,0;-1,3.4641,0;-.134,3.2321,0;-2.5,2.5981,0;.7321,1.7321,0;-1.366,.366,0;-2.067,-4.5801,0;-2.933,-4.0801,0;-2.75,-4.7631,0;.9821,-2.299,0;1.4821,-1.433,0;1.6651,-2.116,0;-3.067,4.5801,0;-3.75,4.7631,0;-3.933,4.0801,0;2.7141,2.299,0;2.2141,3.1651,0;2.8971,2.9821,0;-3.3481,-.201,0;-2.8481,-1.067,0;-3.5311,-.884,0;-2.433,-3.2141,0;-1.567,-3.7141,0;.116,-1.799,0;.616,-.933,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-1.433,-1.4821,0;-.567,-1.9821,0;-2.567,3.7141,0;-3.433,3.2141,0;1.8481,1.799,0;1.3481,2.6651,0;-1.9821,-.567,0;-2.4821,.299,0;-.933,-.616,0;-.067,1.116,0;-1.433,1.4821,0;

Duplicates ChEBI188760_s0_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188760_s0_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188760_s0_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188760_s0_t0.sdf

Formula	C₁₈H₃₂O₆
MW	344.45
InChIKey	VWLJMBDTFFGPSV-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	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.23
logP	2.9194
PSA	78.9
MR	92.495
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-293.84207
PM7_Total_Energy_ev	-4415.56685
PM7_Electronic_Energy_ev	-37827.5939
PM7_Dipole_Debye	5.33825
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.503
PM7_LUMO_Energy_ev	0.509
PM7_COSMO_Area_square_ang	368.22
PM7_COSMO_Volue_cubic_ang	466.35
PM7_Electron_Affinity_ev	-0.509
PM7_Ionization_Energy_ev	9.503
PM7_Energy_Gap_ev	10.012
PM7_Global_Hardness_ev	5.006
PM7_Global_Softness_ev	0.1997602876548142
PM7_Chemical_Potential_ev	-4.497
PM7_Electronigativity_ev	4.497
PM7_Back_Donation_Energy_ev	-1.2515
PM7_Electrophilicity_ev	2.0198770475429484
OPENEYE_Name	diethyl 2-[(1~{R},3~{R})-1-ethoxy-3-ethyl-2-oxo-heptyl]propanedioate
SMILES	C(=O)(C(CC)CCCC)C(C(C(=O)OCC)C(=O)OCC)OCC
Canonical_SMILES	CCCC[C@H](C(=O)[C@@H](C(C(=O)OCC)C(=O)OCC)OCC)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/h13-14,16H,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/h13-14,16H,6-12H2,1-5H3/t13-,16-/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;s2s3s17;d1;d2;d3;s2s13;s3s14;s15s17;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;s17;s18;/rC:;-1.5,2.5981,0;-.134,2.2321,0;-2.5,-4.3301,0;1.2321,-1.866,0;-3.5,4.3301,0;2.4641,2.7321,0;-3.0981,-.634,0;-2,-3.4641,0;.366,-1.366,0;-1.5,-2.5981,0;-1,-1.7321,0;-3,3.4641,0;1.5981,2.2321,0;-2.2321,-.134,0;-.5,-.866,0;-.5,.866,0;-1,1.7321,0;1,0,0;-1,3.4641,0;-.134,3.2321,0;-2.5,2.5981,0;.7321,1.7321,0;-1.366,.366,0;-2.067,-4.5801,0;-2.933,-4.0801,0;-2.75,-4.7631,0;.9821,-2.299,0;1.4821,-1.433,0;1.6651,-2.116,0;-3.067,4.5801,0;-3.75,4.7631,0;-3.933,4.0801,0;2.7141,2.299,0;2.2141,3.1651,0;2.8971,2.9821,0;-3.3481,-.201,0;-2.8481,-1.067,0;-3.5311,-.884,0;-2.433,-3.2141,0;-1.567,-3.7141,0;.116,-1.799,0;.616,-.933,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-1.433,-1.4821,0;-.567,-1.9821,0;-2.567,3.7141,0;-3.433,3.2141,0;1.8481,1.799,0;1.3481,2.6651,0;-1.9821,-.567,0;-2.4821,.299,0;-.933,-.616,0;-.067,1.116,0;-1.433,1.4821,0;
Duplicates	ChEBI188760_s0_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188760_s0_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188760_s0_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188750-0000188999/ChEBI188760_s0_t0.sdf