CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03414_p7 (3695)

Formula C₆H₁₄NO₄S

MW 196.24

InChIKey FGVRMLQUWLZGLJ-BACUXYJGNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 26

Number_Heavy_Atoms 12

Number_Rings 1

Number_Bonds 26

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 5

HB_Donor 5

HB_Acceptor 4

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -2.75

logP -3.2552

PSA 133.86

MR 45.0453

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -8.50392

PM7_Total_Energy_ev -2463.07698

PM7_Electronic_Energy_ev -13903.90626

PM7_Dipole_Debye 10.24166

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.225

PM7_LUMO_Energy_ev -4.609

PM7_COSMO_Area_square_ang 199.14

PM7_COSMO_Volue_cubic_ang 219.2

PM7_Electron_Affinity_ev 4.609

PM7_Ionization_Energy_ev 13.225

PM7_Energy_Gap_ev 8.616

PM7_Global_Hardness_ev 4.308

PM7_Global_Softness_ev 0.23212627669452182

PM7_Chemical_Potential_ev -8.917

PM7_Electronigativity_ev 8.917

PM7_Back_Donation_Energy_ev -1.077

PM7_Electrophilicity_ev 9.2285154363974

OPENEYE_Name [(2~{S},3~{S},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydrothiopyran-2-yl]ammonium

SMILES C1(C(C(SC(C1O)[NH3+])CO)O)O

Canonical_SMILES OC[C@H]1S[C@H]([NH3+])[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/p+1/fC6H14NO4S/h7H/q+1

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

AuxInfo 1/1/N:6,4,2,1,3,5,7,11,9,8,10,12/F:m/rA:26cCCCCCCN+OOOOSHHHHHHHHHHHHHH/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;s7;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.4725,3.1448,0;1.4725,3.1448,0;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;1.9417,2.9719,0;1.0033,3.3177,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;-2.311,4.168,0;1.6454,3.614,0;

Duplicates DB03414_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03414_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03414_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03414_p7.sdf

Formula	C₆H₁₄NO₄S
MW	196.24
InChIKey	FGVRMLQUWLZGLJ-BACUXYJGNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	26
Number_Heavy_Atoms	12
Number_Rings	1
Number_Bonds	26
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	5
HB_Donor	5
HB_Acceptor	4
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-2.75
logP	-3.2552
PSA	133.86
MR	45.0453
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-8.50392
PM7_Total_Energy_ev	-2463.07698
PM7_Electronic_Energy_ev	-13903.90626
PM7_Dipole_Debye	10.24166
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.225
PM7_LUMO_Energy_ev	-4.609
PM7_COSMO_Area_square_ang	199.14
PM7_COSMO_Volue_cubic_ang	219.2
PM7_Electron_Affinity_ev	4.609
PM7_Ionization_Energy_ev	13.225
PM7_Energy_Gap_ev	8.616
PM7_Global_Hardness_ev	4.308
PM7_Global_Softness_ev	0.23212627669452182
PM7_Chemical_Potential_ev	-8.917
PM7_Electronigativity_ev	8.917
PM7_Back_Donation_Energy_ev	-1.077
PM7_Electrophilicity_ev	9.2285154363974
OPENEYE_Name	[(2~{S},3~{S},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydrothiopyran-2-yl]ammonium
SMILES	C1(C(C(SC(C1O)[NH3+])CO)O)O
Canonical_SMILES	OC[C@H]1S[C@H]([NH3+])[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/p+1/fC6H14NO4S/h7H/q+1
InChI_3D	1S/C6H13NO4S/c7-6-5(11)4(10)3(9)2(1-8)12-6/h2-6,8-11H,1,7H2/p+1/t2-,3-,4+,5+,6+/m1/s1
AuxInfo	1/1/N:6,4,2,1,3,5,7,11,9,8,10,12/F:m/rA:26cCCCCCCN+OOOOSHHHHHHHHHHHHHH/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;s7;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.4725,3.1448,0;1.4725,3.1448,0;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;1.9417,2.9719,0;1.0033,3.3177,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;-2.311,4.168,0;1.6454,3.614,0;
Duplicates	DB03414_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03414_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03414_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03414_p7.sdf