CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08160_p7 (7727)

Formula C₈H₁₅N₂O₂S₂

MW 235.34

InChIKey NPPGNJAWTLSRQG-WSOBUDDZNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 29

Number_Heavy_Atoms 14

Number_Rings 1

Number_Bonds 29

Rotat_Bonds 7

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 4

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.04

logP -0.3559

PSA 134.53

MR 60.0707

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 85.31237

PM7_Total_Energy_ev -2495.04934

PM7_Electronic_Energy_ev -15342.06922

PM7_Dipole_Debye 5.9554

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.5

PM7_LUMO_Energy_ev -4.555

PM7_COSMO_Area_square_ang 245.6

PM7_COSMO_Volue_cubic_ang 272.39

PM7_Electron_Affinity_ev 4.555

PM7_Ionization_Energy_ev 11.5

PM7_Energy_Gap_ev 6.945

PM7_Global_Hardness_ev 3.4725

PM7_Global_Softness_ev 0.28797696184305255

PM7_Chemical_Potential_ev -8.0275

PM7_Electronigativity_ev 8.0275

PM7_Back_Donation_Energy_ev -0.868125

PM7_Electrophilicity_ev 9.27872660187185

OPENEYE_Name [(1~{S})-1-[dihydroxy(thiazol-2-yl)methyl]-3-methylsulfanyl-propyl]ammonium

SMILES c1csc(n1)C(C(CCSC)[NH3+])(O)O

Canonical_SMILES CSCC[C@@H](C(c1nccs1)(O)O)[NH3+]

InChI 1/C8H14N2O2S2/c1-13-4-2-6(9)8(11,12)7-10-3-5-14-7/h3,5-6,11-12H,2,4,9H2,1H3/p+1/fC8H15N2O2S2/h9H/q+1

InChI_3D 1S/C8H14N2O2S2/c1-13-4-2-6(9)8(11,12)7-10-3-5-14-7/h3,5-6,11-12H,2,4,9H2,1H3/p+1/t6-/m0/s1

AuxInfo 1/1/N:4,5,1,6,2,7,3,8,10,9,11,12,14,13/E:(11,12)/F:m/E:m/rA:29cCCCCCCCCNN+OOSSHHHHHHHHHHHHHHH/rB:d1;;;;s5;s5;s3s7;s1d3;s7;s8;s8;s2s3;s4s6;s1;s2;s4;s4;s4;s5;s5;s6;s6;s7;s10;s10;s11;s12;s10;/rC:;-.3065,.9519,0;1.3131,.9519,0;7.7355,3.0292,0;4.8811,2.106,0;5.8326,2.4137,0;3.9296,1.7982,0;2.9782,1.4905,0;1.0014,0,0;4.2374,.8468,0;3.2859,.539,0;2.6704,2.4419,0;.5007,1.5426,0;6.784,2.7215,0;-.2944,-.4041,0;-.7821,1.1062,0;7.5816,3.505,0;7.8894,2.5535,0;8.2112,3.1831,0;5.035,1.6302,0;4.7272,2.5817,0;5.6787,2.8895,0;5.9864,1.938,0;3.7758,2.274,0;4.7131,1.0006,0;3.7617,.6929,0;2.9509,.1679,0;2.1815,2.5465,0;4.3913,.371,0;

Duplicates DB08160_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08160_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08160_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08160_p7.sdf

Formula	C₈H₁₅N₂O₂S₂
MW	235.34
InChIKey	NPPGNJAWTLSRQG-WSOBUDDZNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	29
Number_Heavy_Atoms	14
Number_Rings	1
Number_Bonds	29
Rotat_Bonds	7
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	4
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.04
logP	-0.3559
PSA	134.53
MR	60.0707
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	85.31237
PM7_Total_Energy_ev	-2495.04934
PM7_Electronic_Energy_ev	-15342.06922
PM7_Dipole_Debye	5.9554
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.5
PM7_LUMO_Energy_ev	-4.555
PM7_COSMO_Area_square_ang	245.6
PM7_COSMO_Volue_cubic_ang	272.39
PM7_Electron_Affinity_ev	4.555
PM7_Ionization_Energy_ev	11.5
PM7_Energy_Gap_ev	6.945
PM7_Global_Hardness_ev	3.4725
PM7_Global_Softness_ev	0.28797696184305255
PM7_Chemical_Potential_ev	-8.0275
PM7_Electronigativity_ev	8.0275
PM7_Back_Donation_Energy_ev	-0.868125
PM7_Electrophilicity_ev	9.27872660187185
OPENEYE_Name	[(1~{S})-1-[dihydroxy(thiazol-2-yl)methyl]-3-methylsulfanyl-propyl]ammonium
SMILES	c1csc(n1)C(C(CCSC)[NH3+])(O)O
Canonical_SMILES	CSCC[C@@H](C(c1nccs1)(O)O)[NH3+]
InChI	1/C8H14N2O2S2/c1-13-4-2-6(9)8(11,12)7-10-3-5-14-7/h3,5-6,11-12H,2,4,9H2,1H3/p+1/fC8H15N2O2S2/h9H/q+1
InChI_3D	1S/C8H14N2O2S2/c1-13-4-2-6(9)8(11,12)7-10-3-5-14-7/h3,5-6,11-12H,2,4,9H2,1H3/p+1/t6-/m0/s1
AuxInfo	1/1/N:4,5,1,6,2,7,3,8,10,9,11,12,14,13/E:(11,12)/F:m/E:m/rA:29cCCCCCCCCNN+OOSSHHHHHHHHHHHHHHH/rB:d1;;;;s5;s5;s3s7;s1d3;s7;s8;s8;s2s3;s4s6;s1;s2;s4;s4;s4;s5;s5;s6;s6;s7;s10;s10;s11;s12;s10;/rC:;-.3065,.9519,0;1.3131,.9519,0;7.7355,3.0292,0;4.8811,2.106,0;5.8326,2.4137,0;3.9296,1.7982,0;2.9782,1.4905,0;1.0014,0,0;4.2374,.8468,0;3.2859,.539,0;2.6704,2.4419,0;.5007,1.5426,0;6.784,2.7215,0;-.2944,-.4041,0;-.7821,1.1062,0;7.5816,3.505,0;7.8894,2.5535,0;8.2112,3.1831,0;5.035,1.6302,0;4.7272,2.5817,0;5.6787,2.8895,0;5.9864,1.938,0;3.7758,2.274,0;4.7131,1.0006,0;3.7617,.6929,0;2.9509,.1679,0;2.1815,2.5465,0;4.3913,.371,0;
Duplicates	DB08160_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08160_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08160_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008000-0000008249/DB08160_p7.sdf