CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190364 (2532571)

Formula C₉H₁₉NO₇S

MW 285.31

InChIKey JIRJTFWMRNOCAG-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 18

Number_Rings 1

Number_Bonds 37

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 5

ONatoms 8

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -3.07

logP -1.405

PSA 147.69

MR 60.5898

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -292.48254

PM7_Total_Energy_ev -3791.73312

PM7_Electronic_Energy_ev -25217.26807

PM7_Dipole_Debye 1.21301

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.954

PM7_LUMO_Energy_ev 0.837

PM7_COSMO_Area_square_ang 279.66

PM7_COSMO_Volue_cubic_ang 315.23

PM7_Electron_Affinity_ev -0.837

PM7_Ionization_Energy_ev 9.954

PM7_Energy_Gap_ev 10.791

PM7_Global_Hardness_ev 5.3955

PM7_Global_Softness_ev 0.18533963488091929

PM7_Chemical_Potential_ev -4.5585

PM7_Electronigativity_ev 4.5585

PM7_Back_Donation_Energy_ev -1.348875

PM7_Electrophilicity_ev 1.9256716013344455

OPENEYE_Name (2~{S},3~{S},4~{S},5~{R},6~{S})-2-(2-aminoethylsulfonylmethyl)-6-methoxy-tetrahydropyran-3,4,5-triol

SMILES C1(C(C(OC(C1O)OC)CS(=O)(=O)CCN)O)O

Canonical_SMILES NCCS(=O)(=O)C[C@H]1O[C@H](OC)[C@@H]([C@H]([C@@H]1O)O)O

InChI 1/C9H19NO7S/c1-16-9-8(13)7(12)6(11)5(17-9)4-18(14,15)3-2-10/h5-9,11-13H,2-4,10H2,1H3

InChI_3D 1S/C9H19NO7S/c1-16-9-8(13)7(12)6(11)5(17-9)4-18(14,15)3-2-10/h5-9,11-13H,2-4,10H2,1H3/t5-,6-,7+,8-,9+/m1/s1

AuxInfo 1/0/N:6,8,9,7,4,2,1,3,5,10,15,14,16,11,12,17,13,18/E:(14,15)/CRV:18.6/rA:37cCCCCCCCCCNOOOOOOOSHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;;s4;;s8;s8;;;s4s5;s1;s2;s3;s5s6;s7s9d11d12;s1;s2;s3;s4;s5;s6;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s14;s15;s16;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;1.5589,3.3794,0;-1.4725,3.1448,0;-2.5096,5.9598,0;-2.1639,5.0215,0;-2.8554,6.8982,0;-2.7566,3.7374,0;-.8799,4.4288,0;0,2.0104,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;1.2132,2.441,0;-1.8182,4.0831,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;1.3597,1.4149,0;1.0898,3.5522,0;2.0281,3.2065,0;1.7318,3.8486,0;-1.9417,2.9719,0;-1.0033,3.3177,0;-2.9788,5.787,0;-2.0405,6.1327,0;-1.6948,5.1943,0;-2.6331,4.8486,0;-3.3481,6.983,0;-2.5355,7.2824,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;

Duplicates CHEMBL5190364

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190364.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190364.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190364.sdf

Formula	C₉H₁₉NO₇S
MW	285.31
InChIKey	JIRJTFWMRNOCAG-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	18
Number_Rings	1
Number_Bonds	37
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	5
ONatoms	8
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-3.07
logP	-1.405
PSA	147.69
MR	60.5898
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-292.48254
PM7_Total_Energy_ev	-3791.73312
PM7_Electronic_Energy_ev	-25217.26807
PM7_Dipole_Debye	1.21301
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.954
PM7_LUMO_Energy_ev	0.837
PM7_COSMO_Area_square_ang	279.66
PM7_COSMO_Volue_cubic_ang	315.23
PM7_Electron_Affinity_ev	-0.837
PM7_Ionization_Energy_ev	9.954
PM7_Energy_Gap_ev	10.791
PM7_Global_Hardness_ev	5.3955
PM7_Global_Softness_ev	0.18533963488091929
PM7_Chemical_Potential_ev	-4.5585
PM7_Electronigativity_ev	4.5585
PM7_Back_Donation_Energy_ev	-1.348875
PM7_Electrophilicity_ev	1.9256716013344455
OPENEYE_Name	(2~{S},3~{S},4~{S},5~{R},6~{S})-2-(2-aminoethylsulfonylmethyl)-6-methoxy-tetrahydropyran-3,4,5-triol
SMILES	C1(C(C(OC(C1O)OC)CS(=O)(=O)CCN)O)O
Canonical_SMILES	NCCS(=O)(=O)C[C@H]1O[C@H](OC)[C@@H]([C@H]([C@@H]1O)O)O
InChI	1/C9H19NO7S/c1-16-9-8(13)7(12)6(11)5(17-9)4-18(14,15)3-2-10/h5-9,11-13H,2-4,10H2,1H3
InChI_3D	1S/C9H19NO7S/c1-16-9-8(13)7(12)6(11)5(17-9)4-18(14,15)3-2-10/h5-9,11-13H,2-4,10H2,1H3/t5-,6-,7+,8-,9+/m1/s1
AuxInfo	1/0/N:6,8,9,7,4,2,1,3,5,10,15,14,16,11,12,17,13,18/E:(14,15)/CRV:18.6/rA:37cCCCCCCCCCNOOOOOOOSHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;;s4;;s8;s8;;;s4s5;s1;s2;s3;s5s6;s7s9d11d12;s1;s2;s3;s4;s5;s6;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s14;s15;s16;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;1.5589,3.3794,0;-1.4725,3.1448,0;-2.5096,5.9598,0;-2.1639,5.0215,0;-2.8554,6.8982,0;-2.7566,3.7374,0;-.8799,4.4288,0;0,2.0104,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;1.2132,2.441,0;-1.8182,4.0831,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;1.3597,1.4149,0;1.0898,3.5522,0;2.0281,3.2065,0;1.7318,3.8486,0;-1.9417,2.9719,0;-1.0033,3.3177,0;-2.9788,5.787,0;-2.0405,6.1327,0;-1.6948,5.1943,0;-2.6331,4.8486,0;-3.3481,6.983,0;-2.5355,7.2824,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;
Duplicates	CHEMBL5190364
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190364.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190364.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190364.sdf