CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI6048_s0 (2648)

Formula C₁₂H₁₈O₅S₂

MW 306.39

InChIKey ZFQQZUBSEINSSR-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 19

Number_Rings 1

Number_Bonds 37

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 0.99

logP 2.4624

PSA 114.18

MR 75.6485

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -198.02716

PM7_Total_Energy_ev -3547.04212

PM7_Electronic_Energy_ev -24492.56508

PM7_Dipole_Debye 2.99027

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.879

PM7_LUMO_Energy_ev -1.087

PM7_COSMO_Area_square_ang 307.88

PM7_COSMO_Volue_cubic_ang 354.82

PM7_Electron_Affinity_ev 1.087

PM7_Ionization_Energy_ev 8.879

PM7_Energy_Gap_ev 7.792

PM7_Global_Hardness_ev 3.896

PM7_Global_Softness_ev 0.25667351129363447

PM7_Chemical_Potential_ev -4.983

PM7_Electronigativity_ev 4.983

PM7_Back_Donation_Energy_ev -0.974

PM7_Electrophilicity_ev 3.186638732032854

OPENEYE_Name diisopropyl 2-[(1~{R})-1-oxo-1,3-dithiolan-2-ylidene]propanedioate

SMILES C1(=C(C(=O)OC(C)C)C(=O)OC(C)C)SCCS1=O

Canonical_SMILES CC(OC(=O)C(=C1SCC[S@]1=O)C(=O)OC(C)C)C

InChI 1/C12H18O5S2/c1-7(2)16-10(13)9(11(14)17-8(3)4)12-18-5-6-19(12)15/h7-8H,5-6H2,1-4H3

InChI_3D 1S/C12H18O5S2/c1-7(2)16-10(13)9(11(14)17-8(3)4)12-18-5-6-19(12)15/h7-8H,5-6H2,1-4H3/t19-/m1/s1

AuxInfo 1/0/N:7,8,9,10,5,6,11,12,2,3,4,1,13,14,15,16,17,18,19/E:(1,2,3,4)(7,8)(10,11)(13,14)(16,17)/rA:37cCCCCCCCCCCCCOOOOOSSHHHHHHHHHHHHHHHHHH/rB:d1;s2;s2;;s5;;;;;s7s8;s9s10;d3;d4;;s3s11;s4s12;s1s5;s1s6d15;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s12;/rC:1.3131,.9519,0;2.2646,1.2597,0;3.0068,.5895,0;2.4738,2.2375,0;;-.3065,.9519,0;4.21,-.3162,0;2.8698,-1.8007,0;4.6123,3.3139,0;2.6566,3.7324,0;3.5399,-1.0584,0;3.6345,3.5232,0;3.9583,.8973,0;1.7315,2.9076,0;.4992,2.5426,0;2.7976,-.3883,0;3.4252,2.5453,0;1.0014,0,0;.5007,1.5426,0;.0518,-.4973,0;-.4893,-.1031,0;-.7634,.7488,0;-.5571,1.3846,0;4.5811,-.6513,0;3.8389,.0189,0;4.545,.0549,0;2.4986,-1.4656,0;3.2409,-2.1358,0;2.5347,-2.1718,0;4.5077,2.825,0;4.7169,3.8029,0;5.1013,3.2093,0;2.552,3.2434,0;2.7612,4.2213,0;2.1676,3.837,0;3.911,-1.3935,0;3.7391,4.0121,0;

Duplicates ChEBI6048_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6048_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6048_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6048_s0.sdf

Formula	C₁₂H₁₈O₅S₂
MW	306.39
InChIKey	ZFQQZUBSEINSSR-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	19
Number_Rings	1
Number_Bonds	37
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	0.99
logP	2.4624
PSA	114.18
MR	75.6485
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-198.02716
PM7_Total_Energy_ev	-3547.04212
PM7_Electronic_Energy_ev	-24492.56508
PM7_Dipole_Debye	2.99027
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.879
PM7_LUMO_Energy_ev	-1.087
PM7_COSMO_Area_square_ang	307.88
PM7_COSMO_Volue_cubic_ang	354.82
PM7_Electron_Affinity_ev	1.087
PM7_Ionization_Energy_ev	8.879
PM7_Energy_Gap_ev	7.792
PM7_Global_Hardness_ev	3.896
PM7_Global_Softness_ev	0.25667351129363447
PM7_Chemical_Potential_ev	-4.983
PM7_Electronigativity_ev	4.983
PM7_Back_Donation_Energy_ev	-0.974
PM7_Electrophilicity_ev	3.186638732032854
OPENEYE_Name	diisopropyl 2-[(1~{R})-1-oxo-1,3-dithiolan-2-ylidene]propanedioate
SMILES	C1(=C(C(=O)OC(C)C)C(=O)OC(C)C)SCCS1=O
Canonical_SMILES	CC(OC(=O)C(=C1SCC[S@]1=O)C(=O)OC(C)C)C
InChI	1/C12H18O5S2/c1-7(2)16-10(13)9(11(14)17-8(3)4)12-18-5-6-19(12)15/h7-8H,5-6H2,1-4H3
InChI_3D	1S/C12H18O5S2/c1-7(2)16-10(13)9(11(14)17-8(3)4)12-18-5-6-19(12)15/h7-8H,5-6H2,1-4H3/t19-/m1/s1
AuxInfo	1/0/N:7,8,9,10,5,6,11,12,2,3,4,1,13,14,15,16,17,18,19/E:(1,2,3,4)(7,8)(10,11)(13,14)(16,17)/rA:37cCCCCCCCCCCCCOOOOOSSHHHHHHHHHHHHHHHHHH/rB:d1;s2;s2;;s5;;;;;s7s8;s9s10;d3;d4;;s3s11;s4s12;s1s5;s1s6d15;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s12;/rC:1.3131,.9519,0;2.2646,1.2597,0;3.0068,.5895,0;2.4738,2.2375,0;;-.3065,.9519,0;4.21,-.3162,0;2.8698,-1.8007,0;4.6123,3.3139,0;2.6566,3.7324,0;3.5399,-1.0584,0;3.6345,3.5232,0;3.9583,.8973,0;1.7315,2.9076,0;.4992,2.5426,0;2.7976,-.3883,0;3.4252,2.5453,0;1.0014,0,0;.5007,1.5426,0;.0518,-.4973,0;-.4893,-.1031,0;-.7634,.7488,0;-.5571,1.3846,0;4.5811,-.6513,0;3.8389,.0189,0;4.545,.0549,0;2.4986,-1.4656,0;3.2409,-2.1358,0;2.5347,-2.1718,0;4.5077,2.825,0;4.7169,3.8029,0;5.1013,3.2093,0;2.552,3.2434,0;2.7612,4.2213,0;2.1676,3.837,0;3.911,-1.3935,0;3.7391,4.0121,0;
Duplicates	ChEBI6048_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6048_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6048_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6048_s0.sdf