CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193740 (107051)

Formula C₆H₁₀OS₂

MW 162.26

InChIKey MDLUYFYDCNUJHX-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 19

Number_Heavy_Atoms 9

Number_Rings 2

Number_Bonds 20

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 4

ONatoms 1

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 0.66

logP 2.2856

PSA 61.58

MR 42.5965

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -2.99756

PM7_Total_Energy_ev -1519.53701

PM7_Electronic_Energy_ev -7727.05045

PM7_Dipole_Debye 2.20758

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.026

PM7_LUMO_Energy_ev -0.828

PM7_COSMO_Area_square_ang 172.76

PM7_COSMO_Volue_cubic_ang 185.13

PM7_Electron_Affinity_ev 0.828

PM7_Ionization_Energy_ev 9.026

PM7_Energy_Gap_ev 8.198

PM7_Global_Hardness_ev 4.099

PM7_Global_Softness_ev 0.2439619419370578

PM7_Chemical_Potential_ev -4.927

PM7_Electronigativity_ev 4.927

PM7_Back_Donation_Energy_ev -1.02475

PM7_Electrophilicity_ev 2.961128202000488

OPENEYE_Name (1~{S},2~{R},3~{R},4~{R})-2,3-dimethyl-5$l^{4},6-dithiabicyclo[2.1.1]hexane 5-oxide

SMILES C1(C(C2SC1S2=O)C)C

Canonical_SMILES C[C@H]1[C@@H]2S[C@H]([C@@H]1C)[S@@]2=O

InChI 1/C6H10OS2/c1-3-4(2)6-8-5(3)9(6)7/h3-6H,1-2H3

InChI_3D 1S/C6H10OS2/c1-3-4(2)6-8-5(3)9(6)7/h3-6H,1-2H3/t3-,4-,5-,6+,9-/m1/s1

AuxInfo 1/0/N:5,6,1,2,3,4,7,8,9/E:(1,2)(3,4)(5,6)/rA:19cCCCCCCOSSHHHHHHHHHH/rB:s1;s1;s2;s1;s2;;s3s4;s3s4d7;s1;s2;s3;s4;s5;s5;s5;s6;s6;s6;/rC:;-.0057,1.1117,0;-1.0556,-.3487,0;-1.0647,1.4499,0;.2128,-.9771,0;.3495,2.8253,0;-2.6009,.458,0;-.5167,.4936,0;-1.6014,.491,0;.497,.0548,0;.4918,1.062,0;-1.2213,-.8205,0;-1.2482,1.915,0;.7013,-.8707,0;.3192,-1.4657,0;-.2758,-1.0835,0;.8391,2.7238,0;-.1401,2.9268,0;.4509,3.3149,0;

Duplicates ChEBI193740

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193740.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193740.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193740.sdf

Formula	C₆H₁₀OS₂
MW	162.26
InChIKey	MDLUYFYDCNUJHX-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	19
Number_Heavy_Atoms	9
Number_Rings	2
Number_Bonds	20
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	4
ONatoms	1
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	0.66
logP	2.2856
PSA	61.58
MR	42.5965
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-2.99756
PM7_Total_Energy_ev	-1519.53701
PM7_Electronic_Energy_ev	-7727.05045
PM7_Dipole_Debye	2.20758
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.026
PM7_LUMO_Energy_ev	-0.828
PM7_COSMO_Area_square_ang	172.76
PM7_COSMO_Volue_cubic_ang	185.13
PM7_Electron_Affinity_ev	0.828
PM7_Ionization_Energy_ev	9.026
PM7_Energy_Gap_ev	8.198
PM7_Global_Hardness_ev	4.099
PM7_Global_Softness_ev	0.2439619419370578
PM7_Chemical_Potential_ev	-4.927
PM7_Electronigativity_ev	4.927
PM7_Back_Donation_Energy_ev	-1.02475
PM7_Electrophilicity_ev	2.961128202000488
OPENEYE_Name	(1~{S},2~{R},3~{R},4~{R})-2,3-dimethyl-5$l^{4},6-dithiabicyclo[2.1.1]hexane 5-oxide
SMILES	C1(C(C2SC1S2=O)C)C
Canonical_SMILES	C[C@H]1[C@@H]2S[C@H]([C@@H]1C)[S@@]2=O
InChI	1/C6H10OS2/c1-3-4(2)6-8-5(3)9(6)7/h3-6H,1-2H3
InChI_3D	1S/C6H10OS2/c1-3-4(2)6-8-5(3)9(6)7/h3-6H,1-2H3/t3-,4-,5-,6+,9-/m1/s1
AuxInfo	1/0/N:5,6,1,2,3,4,7,8,9/E:(1,2)(3,4)(5,6)/rA:19cCCCCCCOSSHHHHHHHHHH/rB:s1;s1;s2;s1;s2;;s3s4;s3s4d7;s1;s2;s3;s4;s5;s5;s5;s6;s6;s6;/rC:;-.0057,1.1117,0;-1.0556,-.3487,0;-1.0647,1.4499,0;.2128,-.9771,0;.3495,2.8253,0;-2.6009,.458,0;-.5167,.4936,0;-1.6014,.491,0;.497,.0548,0;.4918,1.062,0;-1.2213,-.8205,0;-1.2482,1.915,0;.7013,-.8707,0;.3192,-1.4657,0;-.2758,-1.0835,0;.8391,2.7238,0;-.1401,2.9268,0;.4509,3.3149,0;
Duplicates	ChEBI193740
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193740.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193740.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193740.sdf