CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03414_p0 (3694)

Formula C₆H₁₃NO₄S

MW 195.23

InChIKey FGVRMLQUWLZGLJ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 12

Number_Rings 1

Number_Bonds 25

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 5

HB_Donor 5

HB_Acceptor 4

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -2.75

logP -1.8381

PSA 132.24

MR 43.7876

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -167.80334

PM7_Total_Energy_ev -2456.6362

PM7_Electronic_Energy_ev -13618.89215

PM7_Dipole_Debye 2.4419

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.033

PM7_LUMO_Energy_ev -0.505

PM7_COSMO_Area_square_ang 195.38

PM7_COSMO_Volue_cubic_ang 214.77

PM7_Electron_Affinity_ev 0.505

PM7_Ionization_Energy_ev 9.033

PM7_Energy_Gap_ev 8.528

PM7_Global_Hardness_ev 4.264

PM7_Global_Softness_ev 0.23452157598499063

PM7_Chemical_Potential_ev -4.769

PM7_Electronigativity_ev 4.769

PM7_Back_Donation_Energy_ev -1.066

PM7_Electrophilicity_ev 2.666904432457786

OPENEYE_Name (2~{S},3~{S},4~{S},5~{S},6~{R})-2-amino-6-(hydroxymethyl)tetrahydrothiopyran-3,4,5-triol

SMILES C1(C(C(SC(C1O)N)CO)O)O

Canonical_SMILES OC[C@H]1S[C@H](N)[C@H]([C@H]([C@@H]1O)O)O

InChI 1/C6H13NO4S/c7-6-5(11)4(10)3(9)2(1-8)12-6/h2-6,8-11H,1,7H2

InChI_3D 1S/C6H13NO4S/c7-6-5(11)4(10)3(9)2(1-8)12-6/h2-6,8-11H,1,7H2/t2-,3-,4+,5+,6+/m1/s1

AuxInfo 1/0/N:6,4,2,1,3,5,7,11,9,8,10,12/rA:25cCCCCCCNOOOOSHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4;s5;s1;s2;s3;s6;s4s5;s1;s2;s3;s4;s5;s6;s6;s7;s7;s8;s9;s10;s11;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.4725,3.1448,0;1.2132,2.441,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;-1.8182,4.0831,0;0,2.0104,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;1.3597,1.4149,0;-1.9417,2.9719,0;-1.0033,3.3177,0;.8933,2.8253,0;1.706,2.5259,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;-2.311,4.168,0;

Duplicates DB03414_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03414_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03414_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03414_p0.sdf

Formula	C₆H₁₃NO₄S
MW	195.23
InChIKey	FGVRMLQUWLZGLJ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	12
Number_Rings	1
Number_Bonds	25
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	5
HB_Donor	5
HB_Acceptor	4
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-2.75
logP	-1.8381
PSA	132.24
MR	43.7876
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-167.80334
PM7_Total_Energy_ev	-2456.6362
PM7_Electronic_Energy_ev	-13618.89215
PM7_Dipole_Debye	2.4419
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.033
PM7_LUMO_Energy_ev	-0.505
PM7_COSMO_Area_square_ang	195.38
PM7_COSMO_Volue_cubic_ang	214.77
PM7_Electron_Affinity_ev	0.505
PM7_Ionization_Energy_ev	9.033
PM7_Energy_Gap_ev	8.528
PM7_Global_Hardness_ev	4.264
PM7_Global_Softness_ev	0.23452157598499063
PM7_Chemical_Potential_ev	-4.769
PM7_Electronigativity_ev	4.769
PM7_Back_Donation_Energy_ev	-1.066
PM7_Electrophilicity_ev	2.666904432457786
OPENEYE_Name	(2~{S},3~{S},4~{S},5~{S},6~{R})-2-amino-6-(hydroxymethyl)tetrahydrothiopyran-3,4,5-triol
SMILES	C1(C(C(SC(C1O)N)CO)O)O
Canonical_SMILES	OC[C@H]1S[C@H](N)[C@H]([C@H]([C@@H]1O)O)O
InChI	1/C6H13NO4S/c7-6-5(11)4(10)3(9)2(1-8)12-6/h2-6,8-11H,1,7H2
InChI_3D	1S/C6H13NO4S/c7-6-5(11)4(10)3(9)2(1-8)12-6/h2-6,8-11H,1,7H2/t2-,3-,4+,5+,6+/m1/s1
AuxInfo	1/0/N:6,4,2,1,3,5,7,11,9,8,10,12/rA:25cCCCCCCNOOOOSHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4;s5;s1;s2;s3;s6;s4s5;s1;s2;s3;s4;s5;s6;s6;s7;s7;s8;s9;s10;s11;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.4725,3.1448,0;1.2132,2.441,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;-1.8182,4.0831,0;0,2.0104,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;1.3597,1.4149,0;-1.9417,2.9719,0;-1.0033,3.3177,0;.8933,2.8253,0;1.706,2.5259,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;-2.311,4.168,0;
Duplicates	DB03414_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03414_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03414_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03414_p0.sdf