CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI31798 (9787)

Formula C₁₂H₁₆O₄S₂

MW 288.38

InChIKey YPIQVCUJEKAZCP-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 18

Number_Rings 1

Number_Bonds 34

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.9

logP 3.0524

PSA 103.2

MR 74.488

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -154.94917

PM7_Total_Energy_ev -3225.03508

PM7_Electronic_Energy_ev -21439.24987

PM7_Dipole_Debye 1.07769

PM7_Point_Group C2

PM7_HOMO_Energy_ev -8.498

PM7_LUMO_Energy_ev -0.955

PM7_COSMO_Area_square_ang 298.93

PM7_COSMO_Volue_cubic_ang 338.14

PM7_Electron_Affinity_ev 0.955

PM7_Ionization_Energy_ev 8.498

PM7_Energy_Gap_ev 7.543

PM7_Global_Hardness_ev 3.7715

PM7_Global_Softness_ev 0.2651464934376243

PM7_Chemical_Potential_ev -4.7265

PM7_Electronigativity_ev 4.7265

PM7_Back_Donation_Energy_ev -0.942875

PM7_Electrophilicity_ev 2.9616601153387245

OPENEYE_Name diisopropyl 2-(1,3-dithiol-2-ylidene)propanedioate

SMILES C1=CSC(=C(C(=O)OC(C)C)C(=O)OC(C)C)S1

Canonical_SMILES CC(OC(=O)C(=C1SC=CS1)C(=O)OC(C)C)C

InChI 1/C12H16O4S2/c1-7(2)15-10(13)9(11(14)16-8(3)4)12-17-5-6-18-12/h5-8H,1-4H3

InChI_3D 1S/C12H16O4S2/c1-7(2)15-10(13)9(11(14)16-8(3)4)12-17-5-6-18-12/h5-8H,1-4H3

AuxInfo 1/0/N:7,8,9,10,1,2,11,12,4,5,6,3,13,14,15,16,17,18/E:(1,2,3,4)(5,6)(7,8)(10,11)(13,14)(15,16)(17,18)/rA:34nCCCCCCCCCCCCOOOOSSHHHHHHHHHHHHHHHH/rB:d1;;d3;s4;s4;;;;;s7s8;s9s10;d5;d6;s5s11;s6s12;s1s3;s2s3;s1;s2;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s12;/rC:;-.3065,.9519,0;1.3131,.9519,0;2.2646,1.2597,0;2.4738,2.2375,0;3.0068,.5895,0;2.9186,3.6763,0;.9629,4.0947,0;5.3707,.9694,0;4.0304,-.5151,0;1.9407,3.8855,0;4.7005,.2272,0;3.4252,2.5453,0;2.7976,-.3883,0;1.7315,2.9076,0;3.9583,.8973,0;1.0014,0,0;.5007,1.5426,0;-.2944,-.4041,0;-.7821,1.1062,0;3.0232,4.1652,0;2.814,3.1874,0;3.4075,3.5717,0;.8583,3.6058,0;1.0675,4.5837,0;.4739,4.1993,0;5.7418,.6344,0;4.9995,1.3045,0;5.7057,1.3406,0;3.6593,-.18,0;4.4016,-.8501,0;3.6954,-.8862,0;2.0453,4.3744,0;5.0717,-.1079,0;

Duplicates ChEBI31798

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31798.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31798.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31798.sdf

Formula	C₁₂H₁₆O₄S₂
MW	288.38
InChIKey	YPIQVCUJEKAZCP-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	18
Number_Rings	1
Number_Bonds	34
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.9
logP	3.0524
PSA	103.2
MR	74.488
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-154.94917
PM7_Total_Energy_ev	-3225.03508
PM7_Electronic_Energy_ev	-21439.24987
PM7_Dipole_Debye	1.07769
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-8.498
PM7_LUMO_Energy_ev	-0.955
PM7_COSMO_Area_square_ang	298.93
PM7_COSMO_Volue_cubic_ang	338.14
PM7_Electron_Affinity_ev	0.955
PM7_Ionization_Energy_ev	8.498
PM7_Energy_Gap_ev	7.543
PM7_Global_Hardness_ev	3.7715
PM7_Global_Softness_ev	0.2651464934376243
PM7_Chemical_Potential_ev	-4.7265
PM7_Electronigativity_ev	4.7265
PM7_Back_Donation_Energy_ev	-0.942875
PM7_Electrophilicity_ev	2.9616601153387245
OPENEYE_Name	diisopropyl 2-(1,3-dithiol-2-ylidene)propanedioate
SMILES	C1=CSC(=C(C(=O)OC(C)C)C(=O)OC(C)C)S1
Canonical_SMILES	CC(OC(=O)C(=C1SC=CS1)C(=O)OC(C)C)C
InChI	1/C12H16O4S2/c1-7(2)15-10(13)9(11(14)16-8(3)4)12-17-5-6-18-12/h5-8H,1-4H3
InChI_3D	1S/C12H16O4S2/c1-7(2)15-10(13)9(11(14)16-8(3)4)12-17-5-6-18-12/h5-8H,1-4H3
AuxInfo	1/0/N:7,8,9,10,1,2,11,12,4,5,6,3,13,14,15,16,17,18/E:(1,2,3,4)(5,6)(7,8)(10,11)(13,14)(15,16)(17,18)/rA:34nCCCCCCCCCCCCOOOOSSHHHHHHHHHHHHHHHH/rB:d1;;d3;s4;s4;;;;;s7s8;s9s10;d5;d6;s5s11;s6s12;s1s3;s2s3;s1;s2;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s12;/rC:;-.3065,.9519,0;1.3131,.9519,0;2.2646,1.2597,0;2.4738,2.2375,0;3.0068,.5895,0;2.9186,3.6763,0;.9629,4.0947,0;5.3707,.9694,0;4.0304,-.5151,0;1.9407,3.8855,0;4.7005,.2272,0;3.4252,2.5453,0;2.7976,-.3883,0;1.7315,2.9076,0;3.9583,.8973,0;1.0014,0,0;.5007,1.5426,0;-.2944,-.4041,0;-.7821,1.1062,0;3.0232,4.1652,0;2.814,3.1874,0;3.4075,3.5717,0;.8583,3.6058,0;1.0675,4.5837,0;.4739,4.1993,0;5.7418,.6344,0;4.9995,1.3045,0;5.7057,1.3406,0;3.6593,-.18,0;4.4016,-.8501,0;3.6954,-.8862,0;2.0453,4.3744,0;5.0717,-.1079,0;
Duplicates	ChEBI31798
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31798.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31798.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031750-0000031999/ChEBI31798.sdf