CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04648_p0 (4962)

Formula C₆H₁₆N₂OS

MW 164.27

InChIKey RYOVYWMBACBGOD-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 26

Number_Heavy_Atoms 10

Number_Rings 0

Number_Bonds 25

Rotat_Bonds 7

Unbranched_Chain 6

Chiral_Centers 1

ONatoms 3

HB_Donor 3

HB_Acceptor 1

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -1.22

logP 0.7886

PSA 97.57

MR 45.1236

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -48.82566

PM7_Total_Energy_ev -1797.5784

PM7_Electronic_Energy_ev -9389.72616

PM7_Dipole_Debye 1.32128

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.714

PM7_LUMO_Energy_ev -0.055

PM7_COSMO_Area_square_ang 212.94

PM7_COSMO_Volue_cubic_ang 215.75

PM7_Electron_Affinity_ev 0.055

PM7_Ionization_Energy_ev 8.714

PM7_Energy_Gap_ev 8.659

PM7_Global_Hardness_ev 4.3295

PM7_Global_Softness_ev 0.23097355352812102

PM7_Chemical_Potential_ev -4.3845

PM7_Electronigativity_ev 4.3845

PM7_Back_Donation_Energy_ev -1.082375

PM7_Electrophilicity_ev 2.2200993474997115

OPENEYE_Name (2~{R})-2-amino-3-(3-aminopropylsulfanyl)propan-1-ol

SMILES C(CN)CSCC(CO)N

Canonical_SMILES NCCCSC[C@@H](CO)N

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

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

AuxInfo 1/0/N:1,2,4,3,5,6,7,8,9,10/rA:26cCCCCCCNNOSHHHHHHHHHHHHHHHH/rB:s1;;s1;;s3s5;s2;s6;s3;s4s5;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s7;s7;s8;s8;s9;/rC:;1,0,0;-5,0,0;-1,0,0;-3,0,0;-4,0,0;2,0,0;-4,1,0;-6,0,0;-2,0,0;0,-.5,0;0,.5,0;1,.5,0;1,-.5,0;-5,-.5,0;-5,.5,0;-1,-.5,0;-1,.5,0;-3,.5,0;-3,-.5,0;-4,-.5,0;2.25,.433,0;2.25,-.433,0;-4.433,1.25,0;-3.567,1.25,0;-6.25,-.433,0;

Duplicates DB04648_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04648_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04648_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04648_p0.sdf

Formula	C₆H₁₆N₂OS
MW	164.27
InChIKey	RYOVYWMBACBGOD-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	26
Number_Heavy_Atoms	10
Number_Rings	0
Number_Bonds	25
Rotat_Bonds	7
Unbranched_Chain	6
Chiral_Centers	1
ONatoms	3
HB_Donor	3
HB_Acceptor	1
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-1.22
logP	0.7886
PSA	97.57
MR	45.1236
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-48.82566
PM7_Total_Energy_ev	-1797.5784
PM7_Electronic_Energy_ev	-9389.72616
PM7_Dipole_Debye	1.32128
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.714
PM7_LUMO_Energy_ev	-0.055
PM7_COSMO_Area_square_ang	212.94
PM7_COSMO_Volue_cubic_ang	215.75
PM7_Electron_Affinity_ev	0.055
PM7_Ionization_Energy_ev	8.714
PM7_Energy_Gap_ev	8.659
PM7_Global_Hardness_ev	4.3295
PM7_Global_Softness_ev	0.23097355352812102
PM7_Chemical_Potential_ev	-4.3845
PM7_Electronigativity_ev	4.3845
PM7_Back_Donation_Energy_ev	-1.082375
PM7_Electrophilicity_ev	2.2200993474997115
OPENEYE_Name	(2~{R})-2-amino-3-(3-aminopropylsulfanyl)propan-1-ol
SMILES	C(CN)CSCC(CO)N
Canonical_SMILES	NCCCSC[C@@H](CO)N
InChI	1/C6H16N2OS/c7-2-1-3-10-5-6(8)4-9/h6,9H,1-5,7-8H2
InChI_3D	1S/C6H16N2OS/c7-2-1-3-10-5-6(8)4-9/h6,9H,1-5,7-8H2/t6-/m1/s1
AuxInfo	1/0/N:1,2,4,3,5,6,7,8,9,10/rA:26cCCCCCCNNOSHHHHHHHHHHHHHHHH/rB:s1;;s1;;s3s5;s2;s6;s3;s4s5;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s7;s7;s8;s8;s9;/rC:;1,0,0;-5,0,0;-1,0,0;-3,0,0;-4,0,0;2,0,0;-4,1,0;-6,0,0;-2,0,0;0,-.5,0;0,.5,0;1,.5,0;1,-.5,0;-5,-.5,0;-5,.5,0;-1,-.5,0;-1,.5,0;-3,.5,0;-3,-.5,0;-4,-.5,0;2.25,.433,0;2.25,-.433,0;-4.433,1.25,0;-3.567,1.25,0;-6.25,-.433,0;
Duplicates	DB04648_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04648_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04648_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004500-0000004749/DB04648_p0.sdf