CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI7521_p7 (3363)

Formula C₅H₁₂NS₂

MW 150.28

InChIKey DSOOGBGKEWZRIH-VSEMORBUNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 20

Number_Heavy_Atoms 8

Number_Rings 1

Number_Bonds 20

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 1

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 1.22

logP -0.1055

PSA 55.04

MR 43.3707

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 162.21899

PM7_Total_Energy_ev -1308.99093

PM7_Electronic_Energy_ev -6758.93622

PM7_Dipole_Debye 10.79276

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -11.653

PM7_LUMO_Energy_ev -4.735

PM7_COSMO_Area_square_ang 177.52

PM7_COSMO_Volue_cubic_ang 187.26

PM7_Electron_Affinity_ev 4.735

PM7_Ionization_Energy_ev 11.653

PM7_Energy_Gap_ev 6.918

PM7_Global_Hardness_ev 3.459

PM7_Global_Softness_ev 0.28910089621277824

PM7_Chemical_Potential_ev -8.194

PM7_Electronigativity_ev 8.194

PM7_Back_Donation_Energy_ev -0.86475

PM7_Electrophilicity_ev 9.705353570396069

OPENEYE_Name dithiolan-4-yl(dimethyl)ammonium

SMILES C1C(CSS1)[NH+](C)C

Canonical_SMILES C[NH+](C1CSSC1)C

InChI 1/C5H11NS2/c1-6(2)5-3-7-8-4-5/h5H,3-4H2,1-2H3/p+1/fC5H12NS2/h6H/q+1

InChI_3D 1S/C5H11NS2/c1-6(2)5-3-7-8-4-5/h5H,3-4H2,1-2H3/p+1

AuxInfo 1/1/N:4,5,1,2,3,6,7,8/E:(1,2)(3,4)(7,8)/F:m/E:m/rA:20nCCCCCN+SSHHHHHHHHHHHH/rB:;s1s2;;;s3s4s5;s1;s2s7;s1;s1;s2;s2;s3;s4;s4;s4;s5;s5;s5;s6;/rC:1.0015,0,0;-.3065,.9518,0;;-.8132,-1.8442,0;.2851,-2.7352,0;.1814,-1.7406,0;1.3133,.9518,0;.5008,1.5426,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;-.4893,-.1031,0;-.865,-1.3469,0;-1.3105,-1.8961,0;-.7614,-2.3415,0;-.2122,-2.787,0;.7824,-2.6834,0;.3369,-3.2325,0;.6787,-1.6887,0;

Duplicates ChEBI7521_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/ChEBI7521_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/ChEBI7521_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/ChEBI7521_p7.sdf

Formula	C₅H₁₂NS₂
MW	150.28
InChIKey	DSOOGBGKEWZRIH-VSEMORBUNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	20
Number_Heavy_Atoms	8
Number_Rings	1
Number_Bonds	20
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	1
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	1.22
logP	-0.1055
PSA	55.04
MR	43.3707
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	162.21899
PM7_Total_Energy_ev	-1308.99093
PM7_Electronic_Energy_ev	-6758.93622
PM7_Dipole_Debye	10.79276
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-11.653
PM7_LUMO_Energy_ev	-4.735
PM7_COSMO_Area_square_ang	177.52
PM7_COSMO_Volue_cubic_ang	187.26
PM7_Electron_Affinity_ev	4.735
PM7_Ionization_Energy_ev	11.653
PM7_Energy_Gap_ev	6.918
PM7_Global_Hardness_ev	3.459
PM7_Global_Softness_ev	0.28910089621277824
PM7_Chemical_Potential_ev	-8.194
PM7_Electronigativity_ev	8.194
PM7_Back_Donation_Energy_ev	-0.86475
PM7_Electrophilicity_ev	9.705353570396069
OPENEYE_Name	dithiolan-4-yl(dimethyl)ammonium
SMILES	C1C(CSS1)[NH+](C)C
Canonical_SMILES	C[NH+](C1CSSC1)C
InChI	1/C5H11NS2/c1-6(2)5-3-7-8-4-5/h5H,3-4H2,1-2H3/p+1/fC5H12NS2/h6H/q+1
InChI_3D	1S/C5H11NS2/c1-6(2)5-3-7-8-4-5/h5H,3-4H2,1-2H3/p+1
AuxInfo	1/1/N:4,5,1,2,3,6,7,8/E:(1,2)(3,4)(7,8)/F:m/E:m/rA:20nCCCCCN+SSHHHHHHHHHHHH/rB:;s1s2;;;s3s4s5;s1;s2s7;s1;s1;s2;s2;s3;s4;s4;s4;s5;s5;s5;s6;/rC:1.0015,0,0;-.3065,.9518,0;;-.8132,-1.8442,0;.2851,-2.7352,0;.1814,-1.7406,0;1.3133,.9518,0;.5008,1.5426,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;-.4893,-.1031,0;-.865,-1.3469,0;-1.3105,-1.8961,0;-.7614,-2.3415,0;-.2122,-2.787,0;.7824,-2.6834,0;.3369,-3.2325,0;.6787,-1.6887,0;
Duplicates	ChEBI7521_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/ChEBI7521_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/ChEBI7521_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/ChEBI7521_p7.sdf