CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179054_s0_p7 (95110)

Formula C₆H₁₄NS₂

MW 164.3

InChIKey FBMVFHKKLDGLJA-SCOTUWPANA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 23

Number_Heavy_Atoms 9

Number_Rings 1

Number_Bonds 23

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 1

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 2.99

logP 2.637

PSA 67.21

MR 51.7034

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 149.46621

PM7_Total_Energy_ev -1459.28229

PM7_Electronic_Energy_ev -8201.85154

PM7_Dipole_Debye 5.28881

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -12.904

PM7_LUMO_Energy_ev -4.533

PM7_COSMO_Area_square_ang 187.64

PM7_COSMO_Volue_cubic_ang 200.24

PM7_Electron_Affinity_ev 4.533

PM7_Ionization_Energy_ev 12.904

PM7_Energy_Gap_ev 8.371

PM7_Global_Hardness_ev 4.1855

PM7_Global_Softness_ev 0.23892008123282762

PM7_Chemical_Potential_ev -8.7185

PM7_Electronigativity_ev 8.7185

PM7_Back_Donation_Energy_ev -1.046375

PM7_Electrophilicity_ev 9.080425546529685

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

SMILES C1([NH2+]C(SC(S1)C)C)C

Canonical_SMILES C[C@@H]1S[C@@H](C)[NH2+][C@H](S1)C

InChI 1/C6H13NS2/c1-4-7-5(2)9-6(3)8-4/h4-7H,1-3H3/p+1/fC6H14NS2/h7H/q+1

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

AuxInfo 1/1/N:4,5,6,1,2,3,7,8,9/E:(1,2)(4,5)(8,9)/F:m/E:m/rA:23cCCCCCCN+SSHHHHHHHHHHHHHH/rB:;;s1;s2;s3;s1s2;s1s3;s2s3;s1;s2;s3;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;/rC:0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;-.3456,1.9435,0;1.5095,-1.2642,0;2.3397,2.6472,0;;.8674,1.5126,0;1.7348,0,0;-.4922,.9173,0;.5464,-.8809,0;2.227,.9173,0;.1235,2.1163,0;-.8148,1.7706,0;-.5185,2.4127,0;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;-.1701,-.4702,0;-.4925,.0864,0;

Duplicates ChEBI179054_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179054_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179054_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179054_s0_p7.sdf

Formula	C₆H₁₄NS₂
MW	164.3
InChIKey	FBMVFHKKLDGLJA-SCOTUWPANA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	23
Number_Heavy_Atoms	9
Number_Rings	1
Number_Bonds	23
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	1
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	2.99
logP	2.637
PSA	67.21
MR	51.7034
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	149.46621
PM7_Total_Energy_ev	-1459.28229
PM7_Electronic_Energy_ev	-8201.85154
PM7_Dipole_Debye	5.28881
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-12.904
PM7_LUMO_Energy_ev	-4.533
PM7_COSMO_Area_square_ang	187.64
PM7_COSMO_Volue_cubic_ang	200.24
PM7_Electron_Affinity_ev	4.533
PM7_Ionization_Energy_ev	12.904
PM7_Energy_Gap_ev	8.371
PM7_Global_Hardness_ev	4.1855
PM7_Global_Softness_ev	0.23892008123282762
PM7_Chemical_Potential_ev	-8.7185
PM7_Electronigativity_ev	8.7185
PM7_Back_Donation_Energy_ev	-1.046375
PM7_Electrophilicity_ev	9.080425546529685
OPENEYE_Name	(4~{R},6~{S})-2,4,6-trimethyl-1,3,5-dithiazinan-5-ium
SMILES	C1([NH2+]C(SC(S1)C)C)C
Canonical_SMILES	C[C@@H]1S[C@@H](C)[NH2+][C@H](S1)C
InChI	1/C6H13NS2/c1-4-7-5(2)9-6(3)8-4/h4-7H,1-3H3/p+1/fC6H14NS2/h7H/q+1
InChI_3D	1S/C6H13NS2/c1-4-7-5(2)9-6(3)8-4/h4-7H,1-3H3/p+1/t4-,5+,6+
AuxInfo	1/1/N:4,5,6,1,2,3,7,8,9/E:(1,2)(4,5)(8,9)/F:m/E:m/rA:23cCCCCCCN+SSHHHHHHHHHHHHHH/rB:;;s1;s2;s3;s1s2;s1s3;s2s3;s1;s2;s3;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;/rC:0,1.0051,0;.8674,-.4976,0;1.7348,1.0051,0;-.3456,1.9435,0;1.5095,-1.2642,0;2.3397,2.6472,0;;.8674,1.5126,0;1.7348,0,0;-.4922,.9173,0;.5464,-.8809,0;2.227,.9173,0;.1235,2.1163,0;-.8148,1.7706,0;-.5185,2.4127,0;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;-.1701,-.4702,0;-.4925,.0864,0;
Duplicates	ChEBI179054_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179054_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179054_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179054_s0_p7.sdf