CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03747 (4033)

Formula C₈H₁₃NO₄S

MW 219.26

InChIKey DRHXTSWSUAJOJZ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 14

Number_Rings 2

Number_Bonds 28

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 5

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -1.17

logP -1.6052

PSA 107.58

MR 55.5144

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -143.16734

PM7_Total_Energy_ev -2701.76821

PM7_Electronic_Energy_ev -15880.49527

PM7_Dipole_Debye 1.03254

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.351

PM7_LUMO_Energy_ev -0.996

PM7_COSMO_Area_square_ang 219.11

PM7_COSMO_Volue_cubic_ang 238.32

PM7_Electron_Affinity_ev 0.996

PM7_Ionization_Energy_ev 9.351

PM7_Energy_Gap_ev 8.355

PM7_Global_Hardness_ev 4.1775

PM7_Global_Softness_ev 0.23937761819269898

PM7_Chemical_Potential_ev -5.1735

PM7_Electronigativity_ev 5.1735

PM7_Back_Donation_Energy_ev -1.044375

PM7_Electrophilicity_ev 3.203483213644524

OPENEYE_Name (3~{a}~{R},5~{R},6~{S},7~{R},7~{a}~{R})-5-(hydroxymethyl)-2-methyl-5,6,7,7~{a}-tetrahydro-3~{a}~{H}-pyrano[3,2-d]thiazole-6,7-diol

SMILES C1(=NC2C(C(C(OC2S1)CO)O)O)C

Canonical_SMILES OC[C@H]1O[C@@H]2SC(=N[C@@H]2[C@H]([C@@H]1O)O)C

InChI 1/C8H13NO4S/c1-3-9-5-7(12)6(11)4(2-10)13-8(5)14-3/h4-8,10-12H,2H2,1H3

InChI_3D 1S/C8H13NO4S/c1-3-9-5-7(12)6(11)4(2-10)13-8(5)14-3/h4-8,10-12H,2H2,1H3/t4-,5-,6-,7-,8-/m1/s1

AuxInfo 1/0/N:7,8,1,5,2,4,3,6,9,13,12,11,10,14/rA:27cCCCCCCCCNOOOOSHHHHHHHHHHHHH/rB:;s2;s3;s4;s2;s1;s5;d1s2;s5s6;s3;s4;s8;s1s6;s2;s3;s4;s5;s6;s7;s7;s7;s8;s8;s11;s12;s13;/rC:3.2858,-.5036,0;1.736,0,0;.868,.5079,0;;0,-1.0058,0;1.736,-1.0071,0;4.2858,-.5035,0;-.5955,-2.6514,0;2.6938,.311,0;.868,-1.5037,0;-.2595,1.8463,0;-1.7228,-.3072,0;-.9357,-3.5917,0;2.6938,-1.3184,0;1.3023,-.2487,0;1.1901,.8903,0;-.1728,.4692,0;-.4925,-.9194,0;1.7873,-1.5045,0;4.2858,-.0035,0;4.2858,-1.0035,0;4.7858,-.5035,0;-.1253,-2.8215,0;-1.0656,-2.4812,0;-.0894,2.3165,0;-2.045,.0752,0;-.6136,-3.9741,0;

Duplicates DB03747

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03747.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03747.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03747.sdf

Formula	C₈H₁₃NO₄S
MW	219.26
InChIKey	DRHXTSWSUAJOJZ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	14
Number_Rings	2
Number_Bonds	28
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	5
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-1.17
logP	-1.6052
PSA	107.58
MR	55.5144
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-143.16734
PM7_Total_Energy_ev	-2701.76821
PM7_Electronic_Energy_ev	-15880.49527
PM7_Dipole_Debye	1.03254
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.351
PM7_LUMO_Energy_ev	-0.996
PM7_COSMO_Area_square_ang	219.11
PM7_COSMO_Volue_cubic_ang	238.32
PM7_Electron_Affinity_ev	0.996
PM7_Ionization_Energy_ev	9.351
PM7_Energy_Gap_ev	8.355
PM7_Global_Hardness_ev	4.1775
PM7_Global_Softness_ev	0.23937761819269898
PM7_Chemical_Potential_ev	-5.1735
PM7_Electronigativity_ev	5.1735
PM7_Back_Donation_Energy_ev	-1.044375
PM7_Electrophilicity_ev	3.203483213644524
OPENEYE_Name	(3~{a}~{R},5~{R},6~{S},7~{R},7~{a}~{R})-5-(hydroxymethyl)-2-methyl-5,6,7,7~{a}-tetrahydro-3~{a}~{H}-pyrano[3,2-d]thiazole-6,7-diol
SMILES	C1(=NC2C(C(C(OC2S1)CO)O)O)C
Canonical_SMILES	OC[C@H]1O[C@@H]2SC(=N[C@@H]2[C@H]([C@@H]1O)O)C
InChI	1/C8H13NO4S/c1-3-9-5-7(12)6(11)4(2-10)13-8(5)14-3/h4-8,10-12H,2H2,1H3
InChI_3D	1S/C8H13NO4S/c1-3-9-5-7(12)6(11)4(2-10)13-8(5)14-3/h4-8,10-12H,2H2,1H3/t4-,5-,6-,7-,8-/m1/s1
AuxInfo	1/0/N:7,8,1,5,2,4,3,6,9,13,12,11,10,14/rA:27cCCCCCCCCNOOOOSHHHHHHHHHHHHH/rB:;s2;s3;s4;s2;s1;s5;d1s2;s5s6;s3;s4;s8;s1s6;s2;s3;s4;s5;s6;s7;s7;s7;s8;s8;s11;s12;s13;/rC:3.2858,-.5036,0;1.736,0,0;.868,.5079,0;;0,-1.0058,0;1.736,-1.0071,0;4.2858,-.5035,0;-.5955,-2.6514,0;2.6938,.311,0;.868,-1.5037,0;-.2595,1.8463,0;-1.7228,-.3072,0;-.9357,-3.5917,0;2.6938,-1.3184,0;1.3023,-.2487,0;1.1901,.8903,0;-.1728,.4692,0;-.4925,-.9194,0;1.7873,-1.5045,0;4.2858,-.0035,0;4.2858,-1.0035,0;4.7858,-.5035,0;-.1253,-2.8215,0;-1.0656,-2.4812,0;-.0894,2.3165,0;-2.045,.0752,0;-.6136,-3.9741,0;
Duplicates	DB03747
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03747.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03747.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03747.sdf