CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101771_p0 (1904)

Formula C₅H₁₃NS₂

MW 151.28

InChIKey NUHAHVGCDPBTJI-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 21

Number_Heavy_Atoms 8

Number_Rings 0

Number_Bonds 20

Rotat_Bonds 6

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 1

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 1.05

logP 1.6538

PSA 103.62

MR 44.7144

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -7.99594

PM7_Total_Energy_ev -1329.69738

PM7_Electronic_Energy_ev -6650.15942

PM7_Dipole_Debye 1.50913

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.907

PM7_LUMO_Energy_ev -0.368

PM7_COSMO_Area_square_ang 192.84

PM7_COSMO_Volue_cubic_ang 197.26

PM7_Electron_Affinity_ev 0.368

PM7_Ionization_Energy_ev 8.907

PM7_Energy_Gap_ev 8.539

PM7_Global_Hardness_ev 4.2695

PM7_Global_Softness_ev 0.23421946363742827

PM7_Chemical_Potential_ev -4.6375

PM7_Electronigativity_ev 4.6375

PM7_Back_Donation_Energy_ev -1.067375

PM7_Electrophilicity_ev 2.5186094683218174

OPENEYE_Name (2~{S})-2-aminopentane-1,5-dithiol

SMILES C(CC(CS)N)CS

Canonical_SMILES SCCC[C@@H](CS)N

InChI 1/C5H13NS2/c6-5(4-8)2-1-3-7/h5,7-8H,1-4,6H2

InChI_3D 1S/C5H13NS2/c6-5(4-8)2-1-3-7/h5,7-8H,1-4,6H2/t5-/m0/s1

AuxInfo 1/0/N:1,2,3,4,5,6,7,8/rA:21cCCCCCNSSHHHHHHHHHHHHH/rB:s1;s1;;s2s4;s5;s3;s4;s1;s1;s2;s2;s3;s3;s4;s4;s5;s6;s6;s7;s8;/rC:;1,0,0;-1,0,0;3,0,0;2,0,0;2,1,0;-2,0,0;4,0,0;0,-.5,0;0,.5,0;1,.5,0;1,-.5,0;-1,-.5,0;-1,.5,0;3,.5,0;3,-.5,0;2,-.5,0;1.567,1.25,0;2.433,1.25,0;-2.25,-.433,0;4.25,.433,0;

Duplicates CHEMBL101771_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101771_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101771_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101771_p0.sdf

Formula	C₅H₁₃NS₂
MW	151.28
InChIKey	NUHAHVGCDPBTJI-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	21
Number_Heavy_Atoms	8
Number_Rings	0
Number_Bonds	20
Rotat_Bonds	6
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	1
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	1.05
logP	1.6538
PSA	103.62
MR	44.7144
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-7.99594
PM7_Total_Energy_ev	-1329.69738
PM7_Electronic_Energy_ev	-6650.15942
PM7_Dipole_Debye	1.50913
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.907
PM7_LUMO_Energy_ev	-0.368
PM7_COSMO_Area_square_ang	192.84
PM7_COSMO_Volue_cubic_ang	197.26
PM7_Electron_Affinity_ev	0.368
PM7_Ionization_Energy_ev	8.907
PM7_Energy_Gap_ev	8.539
PM7_Global_Hardness_ev	4.2695
PM7_Global_Softness_ev	0.23421946363742827
PM7_Chemical_Potential_ev	-4.6375
PM7_Electronigativity_ev	4.6375
PM7_Back_Donation_Energy_ev	-1.067375
PM7_Electrophilicity_ev	2.5186094683218174
OPENEYE_Name	(2~{S})-2-aminopentane-1,5-dithiol
SMILES	C(CC(CS)N)CS
Canonical_SMILES	SCCC[C@@H](CS)N
InChI	1/C5H13NS2/c6-5(4-8)2-1-3-7/h5,7-8H,1-4,6H2
InChI_3D	1S/C5H13NS2/c6-5(4-8)2-1-3-7/h5,7-8H,1-4,6H2/t5-/m0/s1
AuxInfo	1/0/N:1,2,3,4,5,6,7,8/rA:21cCCCCCNSSHHHHHHHHHHHHH/rB:s1;s1;;s2s4;s5;s3;s4;s1;s1;s2;s2;s3;s3;s4;s4;s5;s6;s6;s7;s8;/rC:;1,0,0;-1,0,0;3,0,0;2,0,0;2,1,0;-2,0,0;4,0,0;0,-.5,0;0,.5,0;1,.5,0;1,-.5,0;-1,-.5,0;-1,.5,0;3,.5,0;3,-.5,0;2,-.5,0;1.567,1.25,0;2.433,1.25,0;-2.25,-.433,0;4.25,.433,0;
Duplicates	CHEMBL101771_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101771_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101771_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101771_p0.sdf