CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188697 (102998)

Formula C₉H₁₂O₄S₂

MW 248.31

InChIKey OCIGQKNRHXFMQJ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 15

Number_Rings 1

Number_Bonds 27

Rotat_Bonds 2

Unbranched_Chain 2

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 2.58

logP 1.7601

PSA 103.2

MR 60.579

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -143.31578

PM7_Total_Energy_ev -2801.97048

PM7_Electronic_Energy_ev -16943.92701

PM7_Dipole_Debye 3.9223

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.66

PM7_LUMO_Energy_ev -1.718

PM7_COSMO_Area_square_ang 241.63

PM7_COSMO_Volue_cubic_ang 275.66

PM7_Electron_Affinity_ev 1.718

PM7_Ionization_Energy_ev 8.66

PM7_Energy_Gap_ev 6.942

PM7_Global_Hardness_ev 3.471

PM7_Global_Softness_ev 0.28810141169691733

PM7_Chemical_Potential_ev -5.189

PM7_Electronigativity_ev 5.189

PM7_Back_Donation_Energy_ev -0.86775

PM7_Electrophilicity_ev 3.878669115528666

OPENEYE_Name 5-[bis(methylsulfanyl)methylene]-2,2-dimethyl-1,3-dioxane-4,6-dione

SMILES C1(=C(SC)SC)C(=O)OC(OC1=O)(C)C

Canonical_SMILES CSC(=C1C(=O)OC(OC1=O)(C)C)SC

InChI 1/C9H12O4S2/c1-9(2)12-6(10)5(7(11)13-9)8(14-3)15-4/h1-4H3

InChI_3D 1S/C9H12O4S2/c1-9(2)12-6(10)5(7(11)13-9)8(14-3)15-4/h1-4H3

AuxInfo 1/0/N:6,7,8,9,1,2,3,4,5,10,11,12,13,14,15/E:(1,2)(3,4)(6,7)(10,11)(12,13)(14,15)/rA:27nCCCCCCCCCOOOOSSHHHHHHHHHHHH/rB:s1;s1;d1;;s5;s5;;;d2;d3;s2s5;s3s5;s4s8;s4s9;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;0,1.0051,0;.8674,-.4976,0;-.8653,-.5012,0;1.7348,1.0051,0;2.3397,2.6472,0;3.4576,.6979,0;-1.7293,-2.0024,0;-2.5974,-.5036,0;-.8675,1.5026,0;.8674,-1.4976,0;.8674,1.5126,0;1.7348,0,0;-.864,-1.5012,0;-1.732,-.0024,0;1.8705,2.8201,0;2.8089,2.4744,0;2.5125,3.1164,0;3.5454,1.1901,0;3.9499,.6101,0;3.3699,.2057,0;-1.9799,-1.5697,0;-1.4787,-2.4351,0;-2.162,-2.253,0;-2.848,-.0709,0;-2.3468,-.9363,0;-3.03,-.7542,0;

Duplicates ChEBI188697

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188697.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188697.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188697.sdf

Formula	C₉H₁₂O₄S₂
MW	248.31
InChIKey	OCIGQKNRHXFMQJ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	15
Number_Rings	1
Number_Bonds	27
Rotat_Bonds	2
Unbranched_Chain	2
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	2.58
logP	1.7601
PSA	103.2
MR	60.579
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-143.31578
PM7_Total_Energy_ev	-2801.97048
PM7_Electronic_Energy_ev	-16943.92701
PM7_Dipole_Debye	3.9223
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.66
PM7_LUMO_Energy_ev	-1.718
PM7_COSMO_Area_square_ang	241.63
PM7_COSMO_Volue_cubic_ang	275.66
PM7_Electron_Affinity_ev	1.718
PM7_Ionization_Energy_ev	8.66
PM7_Energy_Gap_ev	6.942
PM7_Global_Hardness_ev	3.471
PM7_Global_Softness_ev	0.28810141169691733
PM7_Chemical_Potential_ev	-5.189
PM7_Electronigativity_ev	5.189
PM7_Back_Donation_Energy_ev	-0.86775
PM7_Electrophilicity_ev	3.878669115528666
OPENEYE_Name	5-[bis(methylsulfanyl)methylene]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILES	C1(=C(SC)SC)C(=O)OC(OC1=O)(C)C
Canonical_SMILES	CSC(=C1C(=O)OC(OC1=O)(C)C)SC
InChI	1/C9H12O4S2/c1-9(2)12-6(10)5(7(11)13-9)8(14-3)15-4/h1-4H3
InChI_3D	1S/C9H12O4S2/c1-9(2)12-6(10)5(7(11)13-9)8(14-3)15-4/h1-4H3
AuxInfo	1/0/N:6,7,8,9,1,2,3,4,5,10,11,12,13,14,15/E:(1,2)(3,4)(6,7)(10,11)(12,13)(14,15)/rA:27nCCCCCCCCCOOOOSSHHHHHHHHHHHH/rB:s1;s1;d1;;s5;s5;;;d2;d3;s2s5;s3s5;s4s8;s4s9;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;0,1.0051,0;.8674,-.4976,0;-.8653,-.5012,0;1.7348,1.0051,0;2.3397,2.6472,0;3.4576,.6979,0;-1.7293,-2.0024,0;-2.5974,-.5036,0;-.8675,1.5026,0;.8674,-1.4976,0;.8674,1.5126,0;1.7348,0,0;-.864,-1.5012,0;-1.732,-.0024,0;1.8705,2.8201,0;2.8089,2.4744,0;2.5125,3.1164,0;3.5454,1.1901,0;3.9499,.6101,0;3.3699,.2057,0;-1.9799,-1.5697,0;-1.4787,-2.4351,0;-2.162,-2.253,0;-2.848,-.0709,0;-2.3468,-.9363,0;-3.03,-.7542,0;
Duplicates	ChEBI188697
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188697.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188697.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188697.sdf