CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI5395_s0 (2287)

Formula C₁₃H₂₅NO₁₀S₃

MW 451.52

InChIKey HUCGRJSHMZWRQQ-UYBDAZJANA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 27

Number_Rings 1

Number_Bonds 52

Rotat_Bonds 15

Unbranched_Chain 5

Chiral_Centers 5

ONatoms 11

HB_Donor 5

HB_Acceptor 8

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 9

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 11

Lipinski_Violations 1

XLogP3 0

XLogP -1.63

logP 0.5378

PSA 236.07

MR 99.3975

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -379.17694

PM7_Total_Energy_ev -5602.01213

PM7_Electronic_Energy_ev -46285.59391

PM7_Dipole_Debye 9.17631

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.317

PM7_LUMO_Energy_ev -1.146

PM7_COSMO_Area_square_ang 386.73

PM7_COSMO_Volue_cubic_ang 488.3

PM7_Electron_Affinity_ev 1.146

PM7_Ionization_Energy_ev 8.317

PM7_Energy_Gap_ev 7.171

PM7_Global_Hardness_ev 3.5855

PM7_Global_Softness_ev 0.2789011295495747

PM7_Chemical_Potential_ev -4.7315

PM7_Electronigativity_ev 4.7315

PM7_Back_Donation_Energy_ev -0.896375

PM7_Electrophilicity_ev 3.1218926579277646

OPENEYE_Name [(2~{S},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl] (1~{Z})-6-[(~{R})-methylsulfinyl]-~{N}-sulfooxy-hexanimidothioate

SMILES C(=NOS(=O)(=O)O)(CCCCCS(=O)C)SC1C(C(C(C(O1)CO)O)O)O

Canonical_SMILES OC[C@H]1O[C@@H](S/C(=NOS(=O)(=O)O)/CCCCC[S@](=O)C)[C@@H]([C@H]([C@@H]1O)O)O

InChI 1/C13H25NO10S3/c1-26(19)6-4-2-3-5-9(14-24-27(20,21)22)25-13-12(18)11(17)10(16)8(7-15)23-13/h8,10-13,15-18H,2-7H2,1H3,(H,20,21,22)/f/h20H

InChI_3D 1S/C13H25NO10S3/c1-26(19)6-4-2-3-5-9(14-24-27(20,21)22)25-13-12(18)11(17)10(16)8(7-15)23-13/h8,10-13,15-18H,2-7H2,1H3,(H,20,21,22)/b14-9-/t8-,10-,11+,12-,13+,26-/m1/s1

AuxInfo 1/1/N:7,11,10,12,8,13,9,5,1,3,2,4,6,14,22,20,19,21,15,16,17,23,18,24,25,26,27/E:(20,21,22)/F:7,11,10,12,8,13,9,5,1,3,2,4,6,14,22,20,19,21,15,23,16,17,18,24,25,26,27/E:(21,22)/CRV:27.6/rA:52cCCCCCCCCCCCCCNOOOOOOOOOOSSSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;;s1;s5;s8;s10;s11;s12;w1;;;;s5s6;s2;s3;s4;s9;;s14;s1s6;s7s13d15;d16d17s23s24;s2;s3;s4;s5;s6;s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s19;s20;s21;s22;s23;/rC:2.1987,2.6108,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;3.6332,9.0094,0;2.5444,3.5492,0;-1.4725,3.1448,0;2.8901,4.4875,0;3.2358,5.4258,0;3.5816,6.3642,0;3.9273,7.3025,0;2.8385,1.8422,0;5.2585,8.4106,0;5.2323,1.8832,0;3.6952,.6037,0;0,2.0104,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;1.8525,.6702,0;-1.8182,4.0831,0;5.1035,.4749,0;3.8239,2.012,0;1.2132,2.441,0;4.273,8.2409,0;4.4637,1.2435,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;1.3597,1.4149,0;4.0175,9.3293,0;3.2489,8.6895,0;3.3133,9.3937,0;2.0752,3.722,0;3.0136,3.3763,0;-1.9417,2.9719,0;-1.0033,3.3177,0;2.421,4.6603,0;3.3593,4.3146,0;2.7667,5.5987,0;3.705,5.253,0;4.0507,6.1913,0;3.1124,6.537,0;4.3964,7.1297,0;3.4581,7.4754,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.1735,.2869,0;-2.311,4.168,0;5.5962,.5598,0;

Duplicates ChEBI5395_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/ChEBI5395_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/ChEBI5395_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/ChEBI5395_s0.sdf

Formula	C₁₃H₂₅NO₁₀S₃
MW	451.52
InChIKey	HUCGRJSHMZWRQQ-UYBDAZJANA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	27
Number_Rings	1
Number_Bonds	52
Rotat_Bonds	15
Unbranched_Chain	5
Chiral_Centers	5
ONatoms	11
HB_Donor	5
HB_Acceptor	8
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	9
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	11
Lipinski_Violations	1
XLogP3	0
XLogP	-1.63
logP	0.5378
PSA	236.07
MR	99.3975
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-379.17694
PM7_Total_Energy_ev	-5602.01213
PM7_Electronic_Energy_ev	-46285.59391
PM7_Dipole_Debye	9.17631
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.317
PM7_LUMO_Energy_ev	-1.146
PM7_COSMO_Area_square_ang	386.73
PM7_COSMO_Volue_cubic_ang	488.3
PM7_Electron_Affinity_ev	1.146
PM7_Ionization_Energy_ev	8.317
PM7_Energy_Gap_ev	7.171
PM7_Global_Hardness_ev	3.5855
PM7_Global_Softness_ev	0.2789011295495747
PM7_Chemical_Potential_ev	-4.7315
PM7_Electronigativity_ev	4.7315
PM7_Back_Donation_Energy_ev	-0.896375
PM7_Electrophilicity_ev	3.1218926579277646
OPENEYE_Name	[(2~{S},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl] (1~{Z})-6-[(~{R})-methylsulfinyl]-~{N}-sulfooxy-hexanimidothioate
SMILES	C(=NOS(=O)(=O)O)(CCCCCS(=O)C)SC1C(C(C(C(O1)CO)O)O)O
Canonical_SMILES	OC[C@H]1O[C@@H](S/C(=NOS(=O)(=O)O)/CCCCC[S@](=O)C)[C@@H]([C@H]([C@@H]1O)O)O
InChI	1/C13H25NO10S3/c1-26(19)6-4-2-3-5-9(14-24-27(20,21)22)25-13-12(18)11(17)10(16)8(7-15)23-13/h8,10-13,15-18H,2-7H2,1H3,(H,20,21,22)/f/h20H
InChI_3D	1S/C13H25NO10S3/c1-26(19)6-4-2-3-5-9(14-24-27(20,21)22)25-13-12(18)11(17)10(16)8(7-15)23-13/h8,10-13,15-18H,2-7H2,1H3,(H,20,21,22)/b14-9-/t8-,10-,11+,12-,13+,26-/m1/s1
AuxInfo	1/1/N:7,11,10,12,8,13,9,5,1,3,2,4,6,14,22,20,19,21,15,16,17,23,18,24,25,26,27/E:(20,21,22)/F:7,11,10,12,8,13,9,5,1,3,2,4,6,14,22,20,19,21,15,23,16,17,18,24,25,26,27/E:(21,22)/CRV:27.6/rA:52cCCCCCCCCCCCCCNOOOOOOOOOOSSSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;;s1;s5;s8;s10;s11;s12;w1;;;;s5s6;s2;s3;s4;s9;;s14;s1s6;s7s13d15;d16d17s23s24;s2;s3;s4;s5;s6;s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s19;s20;s21;s22;s23;/rC:2.1987,2.6108,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;3.6332,9.0094,0;2.5444,3.5492,0;-1.4725,3.1448,0;2.8901,4.4875,0;3.2358,5.4258,0;3.5816,6.3642,0;3.9273,7.3025,0;2.8385,1.8422,0;5.2585,8.4106,0;5.2323,1.8832,0;3.6952,.6037,0;0,2.0104,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;1.8525,.6702,0;-1.8182,4.0831,0;5.1035,.4749,0;3.8239,2.012,0;1.2132,2.441,0;4.273,8.2409,0;4.4637,1.2435,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;1.3597,1.4149,0;4.0175,9.3293,0;3.2489,8.6895,0;3.3133,9.3937,0;2.0752,3.722,0;3.0136,3.3763,0;-1.9417,2.9719,0;-1.0033,3.3177,0;2.421,4.6603,0;3.3593,4.3146,0;2.7667,5.5987,0;3.705,5.253,0;4.0507,6.1913,0;3.1124,6.537,0;4.3964,7.1297,0;3.4581,7.4754,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.1735,.2869,0;-2.311,4.168,0;5.5962,.5598,0;
Duplicates	ChEBI5395_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/ChEBI5395_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/ChEBI5395_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/ChEBI5395_s0.sdf