CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI6047 (2647)

Formula C₁₂H₁₈O₄S₂

MW 290.39

InChIKey UFHLMYOGRXOCSL-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 18

Number_Rings 1

Number_Bonds 36

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 2.99

logP 2.5812

PSA 103.2

MR 74.962

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -172.62336

PM7_Total_Energy_ev -3252.45927

PM7_Electronic_Energy_ev -22047.62871

PM7_Dipole_Debye 1.8863

PM7_Point_Group C2

PM7_HOMO_Energy_ev -8.921

PM7_LUMO_Energy_ev -0.88

PM7_COSMO_Area_square_ang 299.36

PM7_COSMO_Volue_cubic_ang 342.66

PM7_Electron_Affinity_ev 0.88

PM7_Ionization_Energy_ev 8.921

PM7_Energy_Gap_ev 8.041

PM7_Global_Hardness_ev 4.0205

PM7_Global_Softness_ev 0.24872528292500934

PM7_Chemical_Potential_ev -4.9005

PM7_Electronigativity_ev 4.9005

PM7_Back_Donation_Energy_ev -1.005125

PM7_Electrophilicity_ev 2.9865564295485636

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

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

Canonical_SMILES CC(OC(=O)C(=C1SCCS1)C(=O)OC(C)C)C

InChI 1/C12H18O4S2/c1-7(2)15-10(13)9(11(14)16-8(3)4)12-17-5-6-18-12/h7-8H,5-6H2,1-4H3

InChI_3D 1S/C12H18O4S2/c1-7(2)15-10(13)9(11(14)16-8(3)4)12-17-5-6-18-12/h7-8H,5-6H2,1-4H3

AuxInfo 1/0/N:7,8,9,10,5,6,11,12,2,3,4,1,13,14,15,16,17,18/E:(1,2,3,4)(5,6)(7,8)(10,11)(13,14)(15,16)(17,18)/rA:36nCCCCCCCCCCCCOOOOSSHHHHHHHHHHHHHHHHHH/rB:d1;s2;s2;;s5;;;;;s7s8;s9s10;d3;d4;s3s11;s4s12;s1s5;s1s6;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;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 ChEBI6047

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6047.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6047.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6047.sdf

Formula	C₁₂H₁₈O₄S₂
MW	290.39
InChIKey	UFHLMYOGRXOCSL-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	18
Number_Rings	1
Number_Bonds	36
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	2.99
logP	2.5812
PSA	103.2
MR	74.962
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-172.62336
PM7_Total_Energy_ev	-3252.45927
PM7_Electronic_Energy_ev	-22047.62871
PM7_Dipole_Debye	1.8863
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-8.921
PM7_LUMO_Energy_ev	-0.88
PM7_COSMO_Area_square_ang	299.36
PM7_COSMO_Volue_cubic_ang	342.66
PM7_Electron_Affinity_ev	0.88
PM7_Ionization_Energy_ev	8.921
PM7_Energy_Gap_ev	8.041
PM7_Global_Hardness_ev	4.0205
PM7_Global_Softness_ev	0.24872528292500934
PM7_Chemical_Potential_ev	-4.9005
PM7_Electronigativity_ev	4.9005
PM7_Back_Donation_Energy_ev	-1.005125
PM7_Electrophilicity_ev	2.9865564295485636
OPENEYE_Name	diisopropyl 2-(1,3-dithiolan-2-ylidene)propanedioate
SMILES	C1(=C(C(=O)OC(C)C)C(=O)OC(C)C)SCCS1
Canonical_SMILES	CC(OC(=O)C(=C1SCCS1)C(=O)OC(C)C)C
InChI	1/C12H18O4S2/c1-7(2)15-10(13)9(11(14)16-8(3)4)12-17-5-6-18-12/h7-8H,5-6H2,1-4H3
InChI_3D	1S/C12H18O4S2/c1-7(2)15-10(13)9(11(14)16-8(3)4)12-17-5-6-18-12/h7-8H,5-6H2,1-4H3
AuxInfo	1/0/N:7,8,9,10,5,6,11,12,2,3,4,1,13,14,15,16,17,18/E:(1,2,3,4)(5,6)(7,8)(10,11)(13,14)(15,16)(17,18)/rA:36nCCCCCCCCCCCCOOOOSSHHHHHHHHHHHHHHHHHH/rB:d1;s2;s2;;s5;;;;;s7s8;s9s10;d3;d4;s3s11;s4s12;s1s5;s1s6;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;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	ChEBI6047
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6047.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6047.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/ChEBI6047.sdf