CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI17127 (6155)

Formula C₁₄H₁₉NO₉S₂

MW 409.43

InChIKey QQGLQYQXUKHWPX-UYBDAZJANA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 26

Number_Rings 2

Number_Bonds 46

Rotat_Bonds 12

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 10

HB_Donor 5

HB_Acceptor 7

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP 0.09

logP -0.0241

PSA 199.79

MR 91.572

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -310.35142

PM7_Total_Energy_ev -5171.60254

PM7_Electronic_Energy_ev -41354.7091

PM7_Dipole_Debye 5.18153

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.228

PM7_LUMO_Energy_ev -1.045

PM7_COSMO_Area_square_ang 336.02

PM7_COSMO_Volue_cubic_ang 439.57

PM7_Electron_Affinity_ev 1.045

PM7_Ionization_Energy_ev 9.228

PM7_Energy_Gap_ev 8.183

PM7_Global_Hardness_ev 4.0915

PM7_Global_Softness_ev 0.24440914090186974

PM7_Chemical_Potential_ev -5.1365

PM7_Electronigativity_ev 5.1365

PM7_Back_Donation_Energy_ev -1.022875

PM7_Electrophilicity_ev 3.224200446046682

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

SMILES c1ccc(cc1)CC(=NOS(=O)(=O)O)SC2C(C(C(C(O2)CO)O)O)O

Canonical_SMILES OC[C@H]1O[C@@H](S/C(=NOS(=O)(=O)O)/Cc2ccccc2)[C@@H]([C@H]([C@@H]1O)O)O

InChI 1/C14H19NO9S2/c16-7-9-11(17)12(18)13(19)14(23-9)25-10(15-24-26(20,21)22)6-8-4-2-1-3-5-8/h1-5,9,11-14,16-19H,6-7H2,(H,20,21,22)/f/h20H

InChI_3D 1S/C14H19NO9S2/c16-7-9-11(17)12(18)13(19)14(23-9)25-10(15-24-26(20,21)22)6-8-4-2-1-3-5-8/h1-5,9,11-14,16-19H,6-7H2,(H,20,21,22)/b15-10-/t9-,11-,12+,13-,14+/m1/s1

AuxInfo 1/1/N:1,2,3,4,5,13,14,6,11,7,9,8,10,12,15,22,20,19,21,16,17,23,18,24,25,26/E:(2,3)(4,5)(20,21,22)/F:1,2,3,4,5,13,14,6,11,7,9,8,10,12,15,22,20,19,21,23,16,17,18,24,25,26/E:(2,3)(4,5)(21,22)/CRV:26.6/rA:45cCCCCCCCCCCCCCCNOOOOOOOOOSSHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s8;s8;s9;s10;s6s7;s11;w7;;;s11s12;s8;s9;s10;s14;;s15;s7s12;d16d17s23s24;s1;s2;s3;s4;s5;s8;s9;s10;s11;s12;s13;s13;s14;s14;s19;s20;s21;s22;s23;/rC:3.5851,6.3739,0;2.5991,6.207,0;4.2272,5.6072,0;2.2516,5.2638,0;3.8797,4.664,0;2.8901,4.4875,0;2.1987,2.6108,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;2.5444,3.5492,0;-1.4725,3.1448,0;2.8385,1.8422,0;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;4.4637,1.2435,0;3.758,6.8431,0;2.2798,6.5918,0;4.7198,5.6928,0;1.7586,5.1804,0;4.2007,4.2806,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;1.3597,1.4149,0;2.0752,3.722,0;3.0136,3.3763,0;-1.9417,2.9719,0;-1.0033,3.3177,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.1735,.2869,0;-2.311,4.168,0;5.5962,.5598,0;

Duplicates ChEBI17127

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17127.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17127.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17127.sdf

Formula	C₁₄H₁₉NO₉S₂
MW	409.43
InChIKey	QQGLQYQXUKHWPX-UYBDAZJANA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	26
Number_Rings	2
Number_Bonds	46
Rotat_Bonds	12
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	10
HB_Donor	5
HB_Acceptor	7
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	0.09
logP	-0.0241
PSA	199.79
MR	91.572
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-310.35142
PM7_Total_Energy_ev	-5171.60254
PM7_Electronic_Energy_ev	-41354.7091
PM7_Dipole_Debye	5.18153
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.228
PM7_LUMO_Energy_ev	-1.045
PM7_COSMO_Area_square_ang	336.02
PM7_COSMO_Volue_cubic_ang	439.57
PM7_Electron_Affinity_ev	1.045
PM7_Ionization_Energy_ev	9.228
PM7_Energy_Gap_ev	8.183
PM7_Global_Hardness_ev	4.0915
PM7_Global_Softness_ev	0.24440914090186974
PM7_Chemical_Potential_ev	-5.1365
PM7_Electronigativity_ev	5.1365
PM7_Back_Donation_Energy_ev	-1.022875
PM7_Electrophilicity_ev	3.224200446046682
OPENEYE_Name	[(2~{S},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl] (1~{Z})-2-phenyl-~{N}-sulfooxy-ethanimidothioate
SMILES	c1ccc(cc1)CC(=NOS(=O)(=O)O)SC2C(C(C(C(O2)CO)O)O)O
Canonical_SMILES	OC[C@H]1O[C@@H](S/C(=NOS(=O)(=O)O)/Cc2ccccc2)[C@@H]([C@H]([C@@H]1O)O)O
InChI	1/C14H19NO9S2/c16-7-9-11(17)12(18)13(19)14(23-9)25-10(15-24-26(20,21)22)6-8-4-2-1-3-5-8/h1-5,9,11-14,16-19H,6-7H2,(H,20,21,22)/f/h20H
InChI_3D	1S/C14H19NO9S2/c16-7-9-11(17)12(18)13(19)14(23-9)25-10(15-24-26(20,21)22)6-8-4-2-1-3-5-8/h1-5,9,11-14,16-19H,6-7H2,(H,20,21,22)/b15-10-/t9-,11-,12+,13-,14+/m1/s1
AuxInfo	1/1/N:1,2,3,4,5,13,14,6,11,7,9,8,10,12,15,22,20,19,21,16,17,23,18,24,25,26/E:(2,3)(4,5)(20,21,22)/F:1,2,3,4,5,13,14,6,11,7,9,8,10,12,15,22,20,19,21,23,16,17,18,24,25,26/E:(2,3)(4,5)(21,22)/CRV:26.6/rA:45cCCCCCCCCCCCCCCNOOOOOOOOOSSHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s8;s8;s9;s10;s6s7;s11;w7;;;s11s12;s8;s9;s10;s14;;s15;s7s12;d16d17s23s24;s1;s2;s3;s4;s5;s8;s9;s10;s11;s12;s13;s13;s14;s14;s19;s20;s21;s22;s23;/rC:3.5851,6.3739,0;2.5991,6.207,0;4.2272,5.6072,0;2.2516,5.2638,0;3.8797,4.664,0;2.8901,4.4875,0;2.1987,2.6108,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;2.5444,3.5492,0;-1.4725,3.1448,0;2.8385,1.8422,0;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;4.4637,1.2435,0;3.758,6.8431,0;2.2798,6.5918,0;4.7198,5.6928,0;1.7586,5.1804,0;4.2007,4.2806,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;1.3597,1.4149,0;2.0752,3.722,0;3.0136,3.3763,0;-1.9417,2.9719,0;-1.0033,3.3177,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.1735,.2869,0;-2.311,4.168,0;5.5962,.5598,0;
Duplicates	ChEBI17127
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17127.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17127.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17127.sdf