CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04648_p7 (4963)

Formula C₆H₁₈N₂OS

MW 166.28

InChIKey RYOVYWMBACBGOD-QWRJANQKNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 28

Number_Heavy_Atoms 10

Number_Rings 0

Number_Bonds 27

Rotat_Bonds 7

Unbranched_Chain 6

Chiral_Centers 1

ONatoms 3

HB_Donor 3

HB_Acceptor 1

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -1.22

logP -2.0456

PSA 100.81

MR 47.639

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 294.87043

PM7_Total_Energy_ev -1809.32697

PM7_Electronic_Energy_ev -9717.84219

PM7_Dipole_Debye 8.72086

PM7_Point_Group C1

PM7_HOMO_Energy_ev -14.817

PM7_LUMO_Energy_ev -6.339

PM7_COSMO_Area_square_ang 220.01

PM7_COSMO_Volue_cubic_ang 219.49

PM7_Electron_Affinity_ev 6.339

PM7_Ionization_Energy_ev 14.817

PM7_Energy_Gap_ev 8.478

PM7_Global_Hardness_ev 4.239

PM7_Global_Softness_ev 0.2359046945034206

PM7_Chemical_Potential_ev -10.578

PM7_Electronigativity_ev 10.578

PM7_Back_Donation_Energy_ev -1.05975

PM7_Electrophilicity_ev 13.198169851380042

OPENEYE_Name 3-[(2~{R})-2-azaniumyl-3-hydroxy-propyl]sulfanylpropylammonium

SMILES C(C[NH3+])CSCC(CO)[NH3+]

Canonical_SMILES OC[C@H](CSCCC[NH3+])[NH3+]

InChI 1/C6H16N2OS/c7-2-1-3-10-5-6(8)4-9/h6,9H,1-5,7-8H2/p+2/fC6H18N2OS/h7-8H/q+2

InChI_3D 1S/C6H16N2OS/c7-2-1-3-10-5-6(8)4-9/h6,9H,1-5,7-8H2/p+2/t6-/m1/s1

AuxInfo 1/1/N:1,2,4,3,5,6,7,8,9,10/F:m/rA:28cCCCCCCN+N+OSHHHHHHHHHHHHHHHHHH/rB:s1;;s1;;s3s5;s2;s6;s3;s4s5;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s7;s7;s8;s8;s9;s7;s8;/rC:;1,0,0;-5,0,0;-1,0,0;-3,0,0;-4,0,0;1,-1,0;-4,-1,0;-6,0,0;-2,0,0;0,-.5,0;0,.5,0;1.5,0,0;1,.5,0;-5,.5,0;-5,-.5,0;-1,.5,0;-1,-.5,0;-3,-.5,0;-3,.5,0;-4,.5,0;1.5,-1,0;.5,-1,0;-4.5,-1,0;-3.5,-1,0;-6.25,.433,0;1,-1.5,0;-4,-1.5,0;

Duplicates DB04648_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04648_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04648_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04648_p7.sdf

Formula	C₆H₁₈N₂OS
MW	166.28
InChIKey	RYOVYWMBACBGOD-QWRJANQKNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	28
Number_Heavy_Atoms	10
Number_Rings	0
Number_Bonds	27
Rotat_Bonds	7
Unbranched_Chain	6
Chiral_Centers	1
ONatoms	3
HB_Donor	3
HB_Acceptor	1
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-1.22
logP	-2.0456
PSA	100.81
MR	47.639
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	294.87043
PM7_Total_Energy_ev	-1809.32697
PM7_Electronic_Energy_ev	-9717.84219
PM7_Dipole_Debye	8.72086
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-14.817
PM7_LUMO_Energy_ev	-6.339
PM7_COSMO_Area_square_ang	220.01
PM7_COSMO_Volue_cubic_ang	219.49
PM7_Electron_Affinity_ev	6.339
PM7_Ionization_Energy_ev	14.817
PM7_Energy_Gap_ev	8.478
PM7_Global_Hardness_ev	4.239
PM7_Global_Softness_ev	0.2359046945034206
PM7_Chemical_Potential_ev	-10.578
PM7_Electronigativity_ev	10.578
PM7_Back_Donation_Energy_ev	-1.05975
PM7_Electrophilicity_ev	13.198169851380042
OPENEYE_Name	3-[(2~{R})-2-azaniumyl-3-hydroxy-propyl]sulfanylpropylammonium
SMILES	C(C[NH3+])CSCC(CO)[NH3+]
Canonical_SMILES	OC[C@H](CSCCC[NH3+])[NH3+]
InChI	1/C6H16N2OS/c7-2-1-3-10-5-6(8)4-9/h6,9H,1-5,7-8H2/p+2/fC6H18N2OS/h7-8H/q+2
InChI_3D	1S/C6H16N2OS/c7-2-1-3-10-5-6(8)4-9/h6,9H,1-5,7-8H2/p+2/t6-/m1/s1
AuxInfo	1/1/N:1,2,4,3,5,6,7,8,9,10/F:m/rA:28cCCCCCCN+N+OSHHHHHHHHHHHHHHHHHH/rB:s1;;s1;;s3s5;s2;s6;s3;s4s5;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s7;s7;s8;s8;s9;s7;s8;/rC:;1,0,0;-5,0,0;-1,0,0;-3,0,0;-4,0,0;1,-1,0;-4,-1,0;-6,0,0;-2,0,0;0,-.5,0;0,.5,0;1.5,0,0;1,.5,0;-5,.5,0;-5,-.5,0;-1,.5,0;-1,-.5,0;-3,-.5,0;-3,.5,0;-4,.5,0;1.5,-1,0;.5,-1,0;-4.5,-1,0;-3.5,-1,0;-6.25,.433,0;1,-1.5,0;-4,-1.5,0;
Duplicates	DB04648_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04648_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04648_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04648_p7.sdf