CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13243 (10971)

Formula C₉H₁₂N₂O₅S

MW 260.26

InChIKey FVRDYQYEVDDKCR-GIMVELNWNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 30

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 7

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -1.85

logP -0.9037

PSA 154.14

MR 56.8593

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -167.34016

PM7_Total_Energy_ev -3292.57492

PM7_Electronic_Energy_ev -20151.20828

PM7_Dipole_Debye 4.50679

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.851

PM7_LUMO_Energy_ev -1.245

PM7_COSMO_Area_square_ang 254.25

PM7_COSMO_Volue_cubic_ang 278.57

PM7_Electron_Affinity_ev 1.245

PM7_Ionization_Energy_ev 9.851

PM7_Energy_Gap_ev 8.606

PM7_Global_Hardness_ev 4.303

PM7_Global_Softness_ev 0.23239600278875203

PM7_Chemical_Potential_ev -5.548

PM7_Electronigativity_ev 5.548

PM7_Back_Donation_Energy_ev -1.07575

PM7_Electrophilicity_ev 3.5766098071113177

OPENEYE_Name 2-[(2~{R},3~{R},4~{S},5~{R})-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]thiazole-4-carboxamide

SMILES c1c(nc(s1)C2C(C(C(O2)CO)O)O)C(=O)N

Canonical_SMILES OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)c1scc(n1)C(=O)N

InChI 1/C9H12N2O5S/c10-8(15)3-2-17-9(11-3)7-6(14)5(13)4(1-12)16-7/h2,4-7,12-14H,1H2,(H2,10,15)/f/h10H2

InChI_3D 1S/C9H12N2O5S/c10-8(15)3-2-17-9(11-3)7-6(14)5(13)4(1-12)16-7/h2,4-7,12-14H,1H2,(H2,10,15)/t4-,5-,6-,7-/m1/s1

AuxInfo 1/1/N:9,1,2,8,7,6,5,4,3,11,10,16,15,14,12,13,17/F:m/rA:29cCCCCCCCCCNNOOOOOSHHHHHHHHHHHH/rB:d1;;s2;s3;s5;s6;s7;s8;s2d3;s4;d4;s5s8;s6;s7;s9;s1s3;s1;s5;s6;s7;s8;s9;s9;s11;s11;s14;s15;s16;/rC:-.3065,.9519,0;;1.3131,.9519,0;-.5889,-.8082,0;2.9782,1.4905,0;3.1828,.5117,0;4.1787,.4063,0;4.589,1.32,0;5.6201,2.7339,0;1.0014,0,0;-.1833,-1.7223,0;-1.5832,-.7024,0;3.8432,1.993,0;3.18,-1.2383,0;5.8418,-.1384,0;6.2094,3.5419,0;.5007,1.5426,0;-.7821,1.1062,0;2.7745,1.9471,0;2.6854,.4607,0;4.074,-.0826,0;5.0214,1.0689,0;5.2161,3.0285,0;6.0241,2.4393,0;.3139,-1.7752,0;-.4778,-2.1264,0;2.7466,-1.4876,0;5.9446,-.6277,0;6.0068,3.999,0;

Duplicates DB13243

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13243.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13243.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13243.sdf

Formula	C₉H₁₂N₂O₅S
MW	260.26
InChIKey	FVRDYQYEVDDKCR-GIMVELNWNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	30
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	7
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-1.85
logP	-0.9037
PSA	154.14
MR	56.8593
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-167.34016
PM7_Total_Energy_ev	-3292.57492
PM7_Electronic_Energy_ev	-20151.20828
PM7_Dipole_Debye	4.50679
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.851
PM7_LUMO_Energy_ev	-1.245
PM7_COSMO_Area_square_ang	254.25
PM7_COSMO_Volue_cubic_ang	278.57
PM7_Electron_Affinity_ev	1.245
PM7_Ionization_Energy_ev	9.851
PM7_Energy_Gap_ev	8.606
PM7_Global_Hardness_ev	4.303
PM7_Global_Softness_ev	0.23239600278875203
PM7_Chemical_Potential_ev	-5.548
PM7_Electronigativity_ev	5.548
PM7_Back_Donation_Energy_ev	-1.07575
PM7_Electrophilicity_ev	3.5766098071113177
OPENEYE_Name	2-[(2~{R},3~{R},4~{S},5~{R})-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]thiazole-4-carboxamide
SMILES	c1c(nc(s1)C2C(C(C(O2)CO)O)O)C(=O)N
Canonical_SMILES	OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)c1scc(n1)C(=O)N
InChI	1/C9H12N2O5S/c10-8(15)3-2-17-9(11-3)7-6(14)5(13)4(1-12)16-7/h2,4-7,12-14H,1H2,(H2,10,15)/f/h10H2
InChI_3D	1S/C9H12N2O5S/c10-8(15)3-2-17-9(11-3)7-6(14)5(13)4(1-12)16-7/h2,4-7,12-14H,1H2,(H2,10,15)/t4-,5-,6-,7-/m1/s1
AuxInfo	1/1/N:9,1,2,8,7,6,5,4,3,11,10,16,15,14,12,13,17/F:m/rA:29cCCCCCCCCCNNOOOOOSHHHHHHHHHHHH/rB:d1;;s2;s3;s5;s6;s7;s8;s2d3;s4;d4;s5s8;s6;s7;s9;s1s3;s1;s5;s6;s7;s8;s9;s9;s11;s11;s14;s15;s16;/rC:-.3065,.9519,0;;1.3131,.9519,0;-.5889,-.8082,0;2.9782,1.4905,0;3.1828,.5117,0;4.1787,.4063,0;4.589,1.32,0;5.6201,2.7339,0;1.0014,0,0;-.1833,-1.7223,0;-1.5832,-.7024,0;3.8432,1.993,0;3.18,-1.2383,0;5.8418,-.1384,0;6.2094,3.5419,0;.5007,1.5426,0;-.7821,1.1062,0;2.7745,1.9471,0;2.6854,.4607,0;4.074,-.0826,0;5.0214,1.0689,0;5.2161,3.0285,0;6.0241,2.4393,0;.3139,-1.7752,0;-.4778,-2.1264,0;2.7466,-1.4876,0;5.9446,-.6277,0;6.0068,3.999,0;
Duplicates	DB13243
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13243.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13243.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13243.sdf