CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189168_s0 (103420)

Formula C₆H₁₂O₂S₂

MW 180.28

InChIKey NXXCPZRGYCJCAS-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 22

Number_Heavy_Atoms 10

Number_Rings 1

Number_Bonds 22

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 2

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 1.97

logP 1.5786

PSA 91.06

MR 46.3476

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -84.25134

PM7_Total_Energy_ev -1843.19829

PM7_Electronic_Energy_ev -9656.51439

PM7_Dipole_Debye 4.24

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.155

PM7_LUMO_Energy_ev -1.181

PM7_COSMO_Area_square_ang 184.6

PM7_COSMO_Volue_cubic_ang 203.79

PM7_Electron_Affinity_ev 1.181

PM7_Ionization_Energy_ev 9.155

PM7_Energy_Gap_ev 7.974

PM7_Global_Hardness_ev 3.987

PM7_Global_Softness_ev 0.2508151492350138

PM7_Chemical_Potential_ev -5.168

PM7_Electronigativity_ev 5.168

PM7_Back_Donation_Energy_ev -0.99675

PM7_Electrophilicity_ev 3.3494135941810885

OPENEYE_Name (3~{R},8~{R})-dithiocane-3,8-diol

SMILES C1CCC(SSC(C1)O)O

Canonical_SMILES O[C@H]1CCCC[C@@H](SS1)O

InChI 1/C6H12O2S2/c7-5-3-1-2-4-6(8)10-9-5/h5-8H,1-4H2

InChI_3D 1S/C6H12O2S2/c7-5-3-1-2-4-6(8)10-9-5/h5-8H,1-4H2/t5-,6-/m1/s1

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10/E:(1,2)(3,4)(5,6)(7,8)(9,10)/rA:22cCCCCCCOOSSHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4;s5;s6;s5;s6s9;s1;s1;s2;s2;s3;s3;s4;s4;s5;s6;s7;s8;/rC:;.7108,-.7106,0;-1.005,0,0;.7005,-1.7105,0;-1.7208,-.7106,0;-.0101,-2.4262,0;-2.6879,-.965,0;1.5075,-3.2976,0;-1.7258,-1.7156,0;-1.0151,-2.4262,0;-.1294,.483,0;.433,.25,0;.9622,-.2784,0;1.1929,-.8433,0;-1.4374,.2511,0;-.875,.4828,0;1.1842,-1.5838,0;.95,-2.1438,0;-1.969,-.2766,0;-.1389,-2.9093,0;-2.8195,-1.4474,0;1.5087,-3.7976,0;

Duplicates ChEBI189168_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189168_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189168_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189168_s0.sdf

Formula	C₆H₁₂O₂S₂
MW	180.28
InChIKey	NXXCPZRGYCJCAS-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	22
Number_Heavy_Atoms	10
Number_Rings	1
Number_Bonds	22
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	2
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	1.97
logP	1.5786
PSA	91.06
MR	46.3476
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-84.25134
PM7_Total_Energy_ev	-1843.19829
PM7_Electronic_Energy_ev	-9656.51439
PM7_Dipole_Debye	4.24
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.155
PM7_LUMO_Energy_ev	-1.181
PM7_COSMO_Area_square_ang	184.6
PM7_COSMO_Volue_cubic_ang	203.79
PM7_Electron_Affinity_ev	1.181
PM7_Ionization_Energy_ev	9.155
PM7_Energy_Gap_ev	7.974
PM7_Global_Hardness_ev	3.987
PM7_Global_Softness_ev	0.2508151492350138
PM7_Chemical_Potential_ev	-5.168
PM7_Electronigativity_ev	5.168
PM7_Back_Donation_Energy_ev	-0.99675
PM7_Electrophilicity_ev	3.3494135941810885
OPENEYE_Name	(3~{R},8~{R})-dithiocane-3,8-diol
SMILES	C1CCC(SSC(C1)O)O
Canonical_SMILES	O[C@H]1CCCC[C@@H](SS1)O
InChI	1/C6H12O2S2/c7-5-3-1-2-4-6(8)10-9-5/h5-8H,1-4H2
InChI_3D	1S/C6H12O2S2/c7-5-3-1-2-4-6(8)10-9-5/h5-8H,1-4H2/t5-,6-/m1/s1
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10/E:(1,2)(3,4)(5,6)(7,8)(9,10)/rA:22cCCCCCCOOSSHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4;s5;s6;s5;s6s9;s1;s1;s2;s2;s3;s3;s4;s4;s5;s6;s7;s8;/rC:;.7108,-.7106,0;-1.005,0,0;.7005,-1.7105,0;-1.7208,-.7106,0;-.0101,-2.4262,0;-2.6879,-.965,0;1.5075,-3.2976,0;-1.7258,-1.7156,0;-1.0151,-2.4262,0;-.1294,.483,0;.433,.25,0;.9622,-.2784,0;1.1929,-.8433,0;-1.4374,.2511,0;-.875,.4828,0;1.1842,-1.5838,0;.95,-2.1438,0;-1.969,-.2766,0;-.1389,-2.9093,0;-2.8195,-1.4474,0;1.5087,-3.7976,0;
Duplicates	ChEBI189168_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189168_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189168_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189168_s0.sdf