CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03654_p7 (3938)

Formula C₆H₁₄NOS₂

MW 180.3

InChIKey JOUZYBMKOXDVCY-SWSWQZLYNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 24

Number_Heavy_Atoms 10

Number_Rings 0

Number_Bonds 23

Rotat_Bonds 6

Unbranched_Chain 6

Chiral_Centers 1

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 1.29

logP 0.5872

PSA 95.31

MR 50.3031

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 113.94673

PM7_Total_Energy_ev -1754.3368

PM7_Electronic_Energy_ev -8948.47494

PM7_Dipole_Debye 11.37797

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.506

PM7_LUMO_Energy_ev -4.513

PM7_COSMO_Area_square_ang 216.47

PM7_COSMO_Volue_cubic_ang 224.42

PM7_Electron_Affinity_ev 4.513

PM7_Ionization_Energy_ev 12.506

PM7_Energy_Gap_ev 7.993

PM7_Global_Hardness_ev 3.9965

PM7_Global_Softness_ev 0.25021894157387714

PM7_Chemical_Potential_ev -8.5095

PM7_Electronigativity_ev 8.5095

PM7_Back_Donation_Energy_ev -0.999125

PM7_Electrophilicity_ev 9.059375735018142

OPENEYE_Name [(1~{R})-1-formyl-2-(propyldisulfanyl)ethyl]ammonium

SMILES C(=O)C(CSSCCC)[NH3+]

Canonical_SMILES CCCSSC[C@H]([NH3+])C=O

InChI 1/C6H13NOS2/c1-2-3-9-10-5-6(7)4-8/h4,6H,2-3,5,7H2,1H3/p+1/fC6H14NOS2/h7H/q+1

InChI_3D 1S/C6H13NOS2/c1-2-3-9-10-5-6(7)4-8/h4,6H,2-3,5,7H2,1H3/p+1/t6-/m1/s1

AuxInfo 1/1/N:2,3,4,1,5,6,7,8,9,10/F:m/rA:24cCCCCCCN+OSSHHHHHHHHHHHHHH/rB:;s2;s3;;s1s5;s6;d1;s4;s5s9;s1;s2;s2;s2;s3;s3;s4;s4;s5;s5;s6;s7;s7;s7;/rC:;4.6962,-2.866,0;3.8301,-2.366,0;2.9641,-1.866,0;.366,-1.366,0;-.5,-.866,0;-1.366,-.366,0;1,0,0;2.0981,-1.366,0;1.2321,-1.866,0;-.25,.433,0;4.9462,-2.433,0;4.4462,-3.299,0;5.1292,-3.116,0;3.5801,-2.799,0;4.0801,-1.933,0;2.7141,-2.299,0;3.2141,-1.433,0;.616,-.933,0;.116,-1.799,0;-.75,-1.299,0;-1.616,-.799,0;-1.116,.067,0;-1.799,-.116,0;

Duplicates DB03654_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03654_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03654_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03654_p7.sdf

Formula	C₆H₁₄NOS₂
MW	180.3
InChIKey	JOUZYBMKOXDVCY-SWSWQZLYNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	24
Number_Heavy_Atoms	10
Number_Rings	0
Number_Bonds	23
Rotat_Bonds	6
Unbranched_Chain	6
Chiral_Centers	1
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	1.29
logP	0.5872
PSA	95.31
MR	50.3031
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	113.94673
PM7_Total_Energy_ev	-1754.3368
PM7_Electronic_Energy_ev	-8948.47494
PM7_Dipole_Debye	11.37797
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.506
PM7_LUMO_Energy_ev	-4.513
PM7_COSMO_Area_square_ang	216.47
PM7_COSMO_Volue_cubic_ang	224.42
PM7_Electron_Affinity_ev	4.513
PM7_Ionization_Energy_ev	12.506
PM7_Energy_Gap_ev	7.993
PM7_Global_Hardness_ev	3.9965
PM7_Global_Softness_ev	0.25021894157387714
PM7_Chemical_Potential_ev	-8.5095
PM7_Electronigativity_ev	8.5095
PM7_Back_Donation_Energy_ev	-0.999125
PM7_Electrophilicity_ev	9.059375735018142
OPENEYE_Name	[(1~{R})-1-formyl-2-(propyldisulfanyl)ethyl]ammonium
SMILES	C(=O)C(CSSCCC)[NH3+]
Canonical_SMILES	CCCSSC[C@H]([NH3+])C=O
InChI	1/C6H13NOS2/c1-2-3-9-10-5-6(7)4-8/h4,6H,2-3,5,7H2,1H3/p+1/fC6H14NOS2/h7H/q+1
InChI_3D	1S/C6H13NOS2/c1-2-3-9-10-5-6(7)4-8/h4,6H,2-3,5,7H2,1H3/p+1/t6-/m1/s1
AuxInfo	1/1/N:2,3,4,1,5,6,7,8,9,10/F:m/rA:24cCCCCCCN+OSSHHHHHHHHHHHHHH/rB:;s2;s3;;s1s5;s6;d1;s4;s5s9;s1;s2;s2;s2;s3;s3;s4;s4;s5;s5;s6;s7;s7;s7;/rC:;4.6962,-2.866,0;3.8301,-2.366,0;2.9641,-1.866,0;.366,-1.366,0;-.5,-.866,0;-1.366,-.366,0;1,0,0;2.0981,-1.366,0;1.2321,-1.866,0;-.25,.433,0;4.9462,-2.433,0;4.4462,-3.299,0;5.1292,-3.116,0;3.5801,-2.799,0;4.0801,-1.933,0;2.7141,-2.299,0;3.2141,-1.433,0;.616,-.933,0;.116,-1.799,0;-.75,-1.299,0;-1.616,-.799,0;-1.116,.067,0;-1.799,-.116,0;
Duplicates	DB03654_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03654_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03654_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03654_p7.sdf