CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03654_p0 (3937)

Formula C₆H₁₃NOS₂

MW 179.29

InChIKey JOUZYBMKOXDVCY-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 23

Number_Heavy_Atoms 10

Number_Rings 0

Number_Bonds 22

Rotat_Bonds 6

Unbranched_Chain 6

Chiral_Centers 1

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 1.29

logP 2.0043

PSA 93.69

MR 49.0454

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -38.58473

PM7_Total_Energy_ev -1747.62695

PM7_Electronic_Energy_ev -8731.03573

PM7_Dipole_Debye 2.58893

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.236

PM7_LUMO_Energy_ev -1.223

PM7_COSMO_Area_square_ang 214.27

PM7_COSMO_Volue_cubic_ang 222.62

PM7_Electron_Affinity_ev 1.223

PM7_Ionization_Energy_ev 9.236

PM7_Energy_Gap_ev 8.013

PM7_Global_Hardness_ev 4.0065

PM7_Global_Softness_ev 0.2495944090852365

PM7_Chemical_Potential_ev -5.2295

PM7_Electronigativity_ev 5.2295

PM7_Back_Donation_Energy_ev -1.001625

PM7_Electrophilicity_ev 3.412912797953326

OPENEYE_Name (2~{R})-2-amino-3-(propyldisulfanyl)propanal

SMILES C(=O)C(CSSCCC)N

Canonical_SMILES CCCSSC[C@@H](C=O)N

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

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

AuxInfo 1/0/N:2,3,4,1,5,6,7,8,9,10/rA:23cCCCCCCNOSSHHHHHHHHHHHHH/rB:;s2;s3;;s1s5;s6;d1;s4;s5s9;s1;s2;s2;s2;s3;s3;s4;s4;s5;s5;s6;s7;s7;/rC:;-2.5,-6.0622,0;-2,-5.1962,0;-1.5,-4.3301,0;-1,-1.7321,0;-.5,-.866,0;.366,-1.366,0;1,0,0;-1,-3.4641,0;-1.5,-2.5981,0;-.25,.433,0;-2.933,-5.8122,0;-2.067,-6.3122,0;-2.75,-6.4952,0;-2.433,-4.9462,0;-1.567,-5.4462,0;-1.933,-4.0801,0;-1.067,-4.5801,0;-.567,-1.9821,0;-1.433,-1.4821,0;-.933,-.616,0;.799,-1.116,0;.366,-1.866,0;

Duplicates DB03654_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03654_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03654_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03654_p0.sdf

Formula	C₆H₁₃NOS₂
MW	179.29
InChIKey	JOUZYBMKOXDVCY-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	23
Number_Heavy_Atoms	10
Number_Rings	0
Number_Bonds	22
Rotat_Bonds	6
Unbranched_Chain	6
Chiral_Centers	1
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	1.29
logP	2.0043
PSA	93.69
MR	49.0454
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-38.58473
PM7_Total_Energy_ev	-1747.62695
PM7_Electronic_Energy_ev	-8731.03573
PM7_Dipole_Debye	2.58893
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.236
PM7_LUMO_Energy_ev	-1.223
PM7_COSMO_Area_square_ang	214.27
PM7_COSMO_Volue_cubic_ang	222.62
PM7_Electron_Affinity_ev	1.223
PM7_Ionization_Energy_ev	9.236
PM7_Energy_Gap_ev	8.013
PM7_Global_Hardness_ev	4.0065
PM7_Global_Softness_ev	0.2495944090852365
PM7_Chemical_Potential_ev	-5.2295
PM7_Electronigativity_ev	5.2295
PM7_Back_Donation_Energy_ev	-1.001625
PM7_Electrophilicity_ev	3.412912797953326
OPENEYE_Name	(2~{R})-2-amino-3-(propyldisulfanyl)propanal
SMILES	C(=O)C(CSSCCC)N
Canonical_SMILES	CCCSSC[C@@H](C=O)N
InChI	1/C6H13NOS2/c1-2-3-9-10-5-6(7)4-8/h4,6H,2-3,5,7H2,1H3
InChI_3D	1S/C6H13NOS2/c1-2-3-9-10-5-6(7)4-8/h4,6H,2-3,5,7H2,1H3/t6-/m1/s1
AuxInfo	1/0/N:2,3,4,1,5,6,7,8,9,10/rA:23cCCCCCCNOSSHHHHHHHHHHHHH/rB:;s2;s3;;s1s5;s6;d1;s4;s5s9;s1;s2;s2;s2;s3;s3;s4;s4;s5;s5;s6;s7;s7;/rC:;-2.5,-6.0622,0;-2,-5.1962,0;-1.5,-4.3301,0;-1,-1.7321,0;-.5,-.866,0;.366,-1.366,0;1,0,0;-1,-3.4641,0;-1.5,-2.5981,0;-.25,.433,0;-2.933,-5.8122,0;-2.067,-6.3122,0;-2.75,-6.4952,0;-2.433,-4.9462,0;-1.567,-5.4462,0;-1.933,-4.0801,0;-1.067,-4.5801,0;-.567,-1.9821,0;-1.433,-1.4821,0;-.933,-.616,0;.799,-1.116,0;.366,-1.866,0;
Duplicates	DB03654_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03654_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03654_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03654_p0.sdf