CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179054_s0_p0 (95109)

Formula C₆H₁₃NS₂

MW 163.3

InChIKey FBMVFHKKLDGLJA-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 22

Number_Heavy_Atoms 9

Number_Rings 1

Number_Bonds 22

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 1

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 2.99

logP 2.4228

PSA 62.63

MR 50.7407

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -0.23882

PM7_Total_Energy_ev -1452.45073

PM7_Electronic_Energy_ev -7900.27449

PM7_Dipole_Debye 3.97311

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.385

PM7_LUMO_Energy_ev -0.009

PM7_COSMO_Area_square_ang 187.47

PM7_COSMO_Volue_cubic_ang 198.78

PM7_Electron_Affinity_ev 0.009

PM7_Ionization_Energy_ev 8.385

PM7_Energy_Gap_ev 8.376

PM7_Global_Hardness_ev 4.188

PM7_Global_Softness_ev 0.2387774594078319

PM7_Chemical_Potential_ev -4.197

PM7_Electronigativity_ev 4.197

PM7_Back_Donation_Energy_ev -1.047

PM7_Electrophilicity_ev 2.103009670487106

OPENEYE_Name (4~{R},6~{S})-2,4,6-trimethyl-1,3,5-dithiazinane

SMILES C1(NC(SC(S1)C)C)C

Canonical_SMILES C[C@@H]1N[C@H](C)S[C@H](S1)C

InChI 1/C6H13NS2/c1-4-7-5(2)9-6(3)8-4/h4-7H,1-3H3

InChI_3D 1S/C6H13NS2/c1-4-7-5(2)9-6(3)8-4/h4-7H,1-3H3/t4-,5+,6+

AuxInfo 1/0/N:4,5,6,1,2,3,7,8,9/E:(1,2)(4,5)(8,9)/rA:22cCCCCCCNSSHHHHHHHHHHHHH/rB:;;s1;s2;s3;s1s2;s1s3;s2s3;s1;s2;s3;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;/rC:0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;-.9845,.8296,0;1.5095,-1.2642,0;2.3397,2.6472,0;;.8674,1.5126,0;1.7348,0,0;-.1728,1.4743,0;.5464,-.8809,0;2.227,.9173,0;-.8967,.3373,0;-1.0722,1.3218,0;-1.4767,.7418,0;1.1262,-1.5853,0;1.8928,-.9432,0;1.8305,-1.6476,0;1.8705,2.8201,0;2.8089,2.4744,0;2.5125,3.1164,0;-.4327,-.2506,0;

Duplicates ChEBI179054_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179054_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179054_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179054_s0_p0.sdf

Formula	C₆H₁₃NS₂
MW	163.3
InChIKey	FBMVFHKKLDGLJA-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	22
Number_Heavy_Atoms	9
Number_Rings	1
Number_Bonds	22
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	1
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	2.99
logP	2.4228
PSA	62.63
MR	50.7407
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-0.23882
PM7_Total_Energy_ev	-1452.45073
PM7_Electronic_Energy_ev	-7900.27449
PM7_Dipole_Debye	3.97311
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.385
PM7_LUMO_Energy_ev	-0.009
PM7_COSMO_Area_square_ang	187.47
PM7_COSMO_Volue_cubic_ang	198.78
PM7_Electron_Affinity_ev	0.009
PM7_Ionization_Energy_ev	8.385
PM7_Energy_Gap_ev	8.376
PM7_Global_Hardness_ev	4.188
PM7_Global_Softness_ev	0.2387774594078319
PM7_Chemical_Potential_ev	-4.197
PM7_Electronigativity_ev	4.197
PM7_Back_Donation_Energy_ev	-1.047
PM7_Electrophilicity_ev	2.103009670487106
OPENEYE_Name	(4~{R},6~{S})-2,4,6-trimethyl-1,3,5-dithiazinane
SMILES	C1(NC(SC(S1)C)C)C
Canonical_SMILES	C[C@@H]1N[C@H](C)S[C@H](S1)C
InChI	1/C6H13NS2/c1-4-7-5(2)9-6(3)8-4/h4-7H,1-3H3
InChI_3D	1S/C6H13NS2/c1-4-7-5(2)9-6(3)8-4/h4-7H,1-3H3/t4-,5+,6+
AuxInfo	1/0/N:4,5,6,1,2,3,7,8,9/E:(1,2)(4,5)(8,9)/rA:22cCCCCCCNSSHHHHHHHHHHHHH/rB:;;s1;s2;s3;s1s2;s1s3;s2s3;s1;s2;s3;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;/rC:0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;-.9845,.8296,0;1.5095,-1.2642,0;2.3397,2.6472,0;;.8674,1.5126,0;1.7348,0,0;-.1728,1.4743,0;.5464,-.8809,0;2.227,.9173,0;-.8967,.3373,0;-1.0722,1.3218,0;-1.4767,.7418,0;1.1262,-1.5853,0;1.8928,-.9432,0;1.8305,-1.6476,0;1.8705,2.8201,0;2.8089,2.4744,0;2.5125,3.1164,0;-.4327,-.2506,0;
Duplicates	ChEBI179054_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179054_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179054_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179054_s0_p0.sdf