CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI32670_p7 (10376)

Formula C₂H₈NS₂

MW 110.21

InChIKey UQYHHBYNPBMDEF-DISLSCRXNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 13

Number_Heavy_Atoms 5

Number_Rings 0

Number_Bonds 12

Rotat_Bonds 4

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 1

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 1.15

logP -0.6756

PSA 94.21

MR 31.6454

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 175.98191

PM7_Total_Energy_ev -885.83399

PM7_Electronic_Energy_ev -3422.47228

PM7_Dipole_Debye 3.20792

PM7_Point_Group C2v

PM7_HOMO_Energy_ev -13.539

PM7_LUMO_Energy_ev -5.385

PM7_COSMO_Area_square_ang 142.44

PM7_COSMO_Volue_cubic_ang 132.66

PM7_Electron_Affinity_ev 5.385

PM7_Ionization_Energy_ev 13.539

PM7_Energy_Gap_ev 8.154

PM7_Global_Hardness_ev 4.077

PM7_Global_Softness_ev 0.2452783909737552

PM7_Chemical_Potential_ev -9.462

PM7_Electronigativity_ev 9.462

PM7_Back_Donation_Energy_ev -1.01925

PM7_Electrophilicity_ev 10.979818984547462

OPENEYE_Name bis(sulfanylmethyl)ammonium

SMILES C([NH2+]CS)S

Canonical_SMILES SC[NH2+]CS

InChI 1/C2H7NS2/c4-1-3-2-5/h3-5H,1-2H2/p+1/fC2H8NS2/h3H/q+1

InChI_3D 1S/C2H7NS2/c4-1-3-2-5/h3-5H,1-2H2/p+1

AuxInfo 1/1/N:1,2,3,4,5/E:(1,2)(4,5)/F:m/E:m/rA:13nCCN+SSHHHHHHHH/rB:;s1s2;s1;s2;s1;s1;s2;s2;s3;s4;s5;s3;/rC:;2,0,0;1,0,0;-1,0,0;3,0,0;0,-.5,0;0,.5,0;2,.5,0;2,-.5,0;1,.5,0;-1.25,-.433,0;3.25,.433,0;1,-.5,0;

Duplicates ChEBI32670_p7;ChEBI32671_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032500-0000032749/ChEBI32670_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032500-0000032749/ChEBI32670_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032500-0000032749/ChEBI32670_p7.sdf

Formula	C₂H₈NS₂
MW	110.21
InChIKey	UQYHHBYNPBMDEF-DISLSCRXNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	13
Number_Heavy_Atoms	5
Number_Rings	0
Number_Bonds	12
Rotat_Bonds	4
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	1
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	1.15
logP	-0.6756
PSA	94.21
MR	31.6454
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	175.98191
PM7_Total_Energy_ev	-885.83399
PM7_Electronic_Energy_ev	-3422.47228
PM7_Dipole_Debye	3.20792
PM7_Point_Group	C2v
PM7_HOMO_Energy_ev	-13.539
PM7_LUMO_Energy_ev	-5.385
PM7_COSMO_Area_square_ang	142.44
PM7_COSMO_Volue_cubic_ang	132.66
PM7_Electron_Affinity_ev	5.385
PM7_Ionization_Energy_ev	13.539
PM7_Energy_Gap_ev	8.154
PM7_Global_Hardness_ev	4.077
PM7_Global_Softness_ev	0.2452783909737552
PM7_Chemical_Potential_ev	-9.462
PM7_Electronigativity_ev	9.462
PM7_Back_Donation_Energy_ev	-1.01925
PM7_Electrophilicity_ev	10.979818984547462
OPENEYE_Name	bis(sulfanylmethyl)ammonium
SMILES	C([NH2+]CS)S
Canonical_SMILES	SC[NH2+]CS
InChI	1/C2H7NS2/c4-1-3-2-5/h3-5H,1-2H2/p+1/fC2H8NS2/h3H/q+1
InChI_3D	1S/C2H7NS2/c4-1-3-2-5/h3-5H,1-2H2/p+1
AuxInfo	1/1/N:1,2,3,4,5/E:(1,2)(4,5)/F:m/E:m/rA:13nCCN+SSHHHHHHHH/rB:;s1s2;s1;s2;s1;s1;s2;s2;s3;s4;s5;s3;/rC:;2,0,0;1,0,0;-1,0,0;3,0,0;0,-.5,0;0,.5,0;2,.5,0;2,-.5,0;1,.5,0;-1.25,-.433,0;3.25,.433,0;1,-.5,0;
Duplicates	ChEBI32670_p7;ChEBI32671_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032500-0000032749/ChEBI32670_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032500-0000032749/ChEBI32670_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032500-0000032749/ChEBI32670_p7.sdf