CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01803 (2029)

Formula C₅H₁₄NS

MW 120.23

InChIKey VFUGTBZQGUVGEX-HCVUKKTPNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 21

Number_Heavy_Atoms 7

Number_Rings 0

Number_Bonds 20

Rotat_Bonds 3

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 1

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 0.78

logP 0.6224

PSA 38.8

MR 36.4524

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 143.02278

PM7_Total_Energy_ev -1159.45305

PM7_Electronic_Energy_ev -5933.65321

PM7_Dipole_Debye 6.46362

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -12.263

PM7_LUMO_Energy_ev -4.372

PM7_COSMO_Area_square_ang 170.06

PM7_COSMO_Volue_cubic_ang 174.91

PM7_Electron_Affinity_ev 4.372

PM7_Ionization_Energy_ev 12.263

PM7_Energy_Gap_ev 7.891

PM7_Global_Hardness_ev 3.9455

PM7_Global_Softness_ev 0.25345330122924853

PM7_Chemical_Potential_ev -8.3175

PM7_Electronigativity_ev 8.3175

PM7_Back_Donation_Energy_ev -0.986375

PM7_Electrophilicity_ev 8.767051862881765

OPENEYE_Name trimethyl(2-sulfanylethyl)ammonium

SMILES C[N+](C)(C)CCS

Canonical_SMILES SCC[N+](C)(C)C

InChI 1/C5H13NS/c1-6(2,3)4-5-7/h4-5H2,1-3H3/p+1/fC5H14NS/h7H/q+1

InChI_3D 1S/C5H13NS/c1-6(2,3)4-5-7/h4-5H2,1-3H3/p+1

AuxInfo 1/1/N:1,2,3,4,5,6,7/E:(1,2,3)/F:m/E:m/CRV:6+1,7-1/rA:21nCCCCCN+SHHHHHHHHHHHHHH/rB:;;;s4;s1s2s3s4;s5;s1;s1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s5;s5;s7;/rC:;-1,1,0;1,1,0;0,2,0;0,3,0;0,1,0;0,4,0;.5,0,0;0,-.5,0;-.5,0,0;-1,1.5,0;-1,.5,0;-1.5,1,0;1,.5,0;1,1.5,0;1.5,1,0;.5,2,0;-.5,2,0;-.5,3,0;.5,3,0;-.433,4.25,0;

Duplicates DB01803

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01803.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01803.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01803.sdf

Formula	C₅H₁₄NS
MW	120.23
InChIKey	VFUGTBZQGUVGEX-HCVUKKTPNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	21
Number_Heavy_Atoms	7
Number_Rings	0
Number_Bonds	20
Rotat_Bonds	3
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	1
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	0.78
logP	0.6224
PSA	38.8
MR	36.4524
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	143.02278
PM7_Total_Energy_ev	-1159.45305
PM7_Electronic_Energy_ev	-5933.65321
PM7_Dipole_Debye	6.46362
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-12.263
PM7_LUMO_Energy_ev	-4.372
PM7_COSMO_Area_square_ang	170.06
PM7_COSMO_Volue_cubic_ang	174.91
PM7_Electron_Affinity_ev	4.372
PM7_Ionization_Energy_ev	12.263
PM7_Energy_Gap_ev	7.891
PM7_Global_Hardness_ev	3.9455
PM7_Global_Softness_ev	0.25345330122924853
PM7_Chemical_Potential_ev	-8.3175
PM7_Electronigativity_ev	8.3175
PM7_Back_Donation_Energy_ev	-0.986375
PM7_Electrophilicity_ev	8.767051862881765
OPENEYE_Name	trimethyl(2-sulfanylethyl)ammonium
SMILES	C[N+](C)(C)CCS
Canonical_SMILES	SCC[N+](C)(C)C
InChI	1/C5H13NS/c1-6(2,3)4-5-7/h4-5H2,1-3H3/p+1/fC5H14NS/h7H/q+1
InChI_3D	1S/C5H13NS/c1-6(2,3)4-5-7/h4-5H2,1-3H3/p+1
AuxInfo	1/1/N:1,2,3,4,5,6,7/E:(1,2,3)/F:m/E:m/CRV:6+1,7-1/rA:21nCCCCCN+SHHHHHHHHHHHHHH/rB:;;;s4;s1s2s3s4;s5;s1;s1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s5;s5;s7;/rC:;-1,1,0;1,1,0;0,2,0;0,3,0;0,1,0;0,4,0;.5,0,0;0,-.5,0;-.5,0,0;-1,1.5,0;-1,.5,0;-1.5,1,0;1,.5,0;1,1.5,0;1.5,1,0;.5,2,0;-.5,2,0;-.5,3,0;.5,3,0;-.433,4.25,0;
Duplicates	DB01803
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01803.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01803.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01803.sdf