CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191822_s0 (105571)

Formula C₁₆H₂₃NO₉S₂

MW 437.48

InChIKey AAVHHGNQWFTUKS-QWOVJGMINA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 28

Number_Rings 2

Number_Bonds 52

Rotat_Bonds 14

Unbranched_Chain 3

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 0.67

logP 0.7561

PSA 199.79

MR 101.186

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -321.59086

PM7_Total_Energy_ev -5471.51048

PM7_Electronic_Energy_ev -46394.30075

PM7_Dipole_Debye 9.48938

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.238

PM7_LUMO_Energy_ev -0.871

PM7_COSMO_Area_square_ang 366.06

PM7_COSMO_Volue_cubic_ang 480.58

PM7_Electron_Affinity_ev 0.871

PM7_Ionization_Energy_ev 9.238

PM7_Energy_Gap_ev 8.367

PM7_Global_Hardness_ev 4.1835

PM7_Global_Softness_ev 0.2390343014222541

PM7_Chemical_Potential_ev -5.0545

PM7_Electronigativity_ev 5.0545

PM7_Back_Donation_Energy_ev -1.045875

PM7_Electrophilicity_ev 3.05342061073264

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

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

Canonical_SMILES OC[C@@H]1O[C@H](S/C(=N/OS(=O)(=O)O)/CCCc2ccccc2)[C@H]([C@H]([C@H]1O)O)O

InChI 1/C16H23NO9S2/c18-9-11-13(19)14(20)15(21)16(25-11)27-12(17-26-28(22,23)24)8-4-7-10-5-2-1-3-6-10/h1-3,5-6,11,13-16,18-21H,4,7-9H2,(H,22,23,24)/f/h22H

InChI_3D 1S/C16H23NO9S2/c18-9-11-13(19)14(20)15(21)16(25-11)27-12(17-26-28(22,23)24)8-4-7-10-5-2-1-3-6-10/h1-3,5-6,11,13-16,18-21H,4,7-9H2,(H,22,23,24)/b17-12+/t11-,13-,14-,15-,16+/m0/s1

AuxInfo 1/1/N:1,2,3,16,4,5,13,14,15,6,11,7,9,8,10,12,17,24,22,21,23,18,19,25,20,26,27,28/E:(2,3)(5,6)(22,23,24)/F:1,2,3,16,4,5,13,14,15,6,11,7,9,8,10,12,17,24,22,21,23,25,18,19,20,26,27,28/E:(2,3)(5,6)(23,24)/CRV:28.6/rA:51cCCCCCCCCCCCCCCCCNOOOOOOOOOSSHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s8;s8;s9;s10;s6;s7;s11;s13s14;w7;;;s11s12;s8;s9;s10;s15;;s17;s7s12;d18d19s25s26;s1;s2;s3;s4;s5;s8;s9;s10;s11;s12;s13;s13;s14;s14;s15;s15;s16;s16;s21;s22;s23;s24;s25;/rC:4.2766,8.2506,0;3.2906,8.0837,0;4.9186,7.4839,0;2.9431,7.1405,0;4.5711,6.5407,0;3.5816,6.3642,0;2.1987,2.6108,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;3.2358,5.4258,0;2.5444,3.5492,0;-1.4725,3.1448,0;2.8901,4.4875,0;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;4.4494,8.7198,0;2.9712,8.4684,0;5.4112,7.5695,0;2.4501,7.057,0;4.8921,6.1573,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;1.3597,1.4149,0;2.7667,5.5987,0;3.705,5.253,0;3.0136,3.3763,0;2.0752,3.722,0;-1.9417,2.9719,0;-1.0033,3.3177,0;2.421,4.6603,0;3.3593,4.3146,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.1735,.2869,0;-2.311,4.168,0;5.5962,.5598,0;

Duplicates ChEBI191822_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191822_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191822_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191822_s0.sdf

Formula	C₁₆H₂₃NO₉S₂
MW	437.48
InChIKey	AAVHHGNQWFTUKS-QWOVJGMINA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	28
Number_Rings	2
Number_Bonds	52
Rotat_Bonds	14
Unbranched_Chain	3
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	0.67
logP	0.7561
PSA	199.79
MR	101.186
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-321.59086
PM7_Total_Energy_ev	-5471.51048
PM7_Electronic_Energy_ev	-46394.30075
PM7_Dipole_Debye	9.48938
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.238
PM7_LUMO_Energy_ev	-0.871
PM7_COSMO_Area_square_ang	366.06
PM7_COSMO_Volue_cubic_ang	480.58
PM7_Electron_Affinity_ev	0.871
PM7_Ionization_Energy_ev	9.238
PM7_Energy_Gap_ev	8.367
PM7_Global_Hardness_ev	4.1835
PM7_Global_Softness_ev	0.2390343014222541
PM7_Chemical_Potential_ev	-5.0545
PM7_Electronigativity_ev	5.0545
PM7_Back_Donation_Energy_ev	-1.045875
PM7_Electrophilicity_ev	3.05342061073264
OPENEYE_Name	[(2~{R},3~{S},4~{S},5~{R},6~{S})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl] (1~{E})-4-phenyl-~{N}-sulfooxy-butanimidothioate
SMILES	c1ccc(cc1)CCCC(=NOS(=O)(=O)O)SC2C(C(C(C(O2)CO)O)O)O
Canonical_SMILES	OC[C@@H]1O[C@H](S/C(=N/OS(=O)(=O)O)/CCCc2ccccc2)[C@H]([C@H]([C@H]1O)O)O
InChI	1/C16H23NO9S2/c18-9-11-13(19)14(20)15(21)16(25-11)27-12(17-26-28(22,23)24)8-4-7-10-5-2-1-3-6-10/h1-3,5-6,11,13-16,18-21H,4,7-9H2,(H,22,23,24)/f/h22H
InChI_3D	1S/C16H23NO9S2/c18-9-11-13(19)14(20)15(21)16(25-11)27-12(17-26-28(22,23)24)8-4-7-10-5-2-1-3-6-10/h1-3,5-6,11,13-16,18-21H,4,7-9H2,(H,22,23,24)/b17-12+/t11-,13-,14-,15-,16+/m0/s1
AuxInfo	1/1/N:1,2,3,16,4,5,13,14,15,6,11,7,9,8,10,12,17,24,22,21,23,18,19,25,20,26,27,28/E:(2,3)(5,6)(22,23,24)/F:1,2,3,16,4,5,13,14,15,6,11,7,9,8,10,12,17,24,22,21,23,25,18,19,20,26,27,28/E:(2,3)(5,6)(23,24)/CRV:28.6/rA:51cCCCCCCCCCCCCCCCCNOOOOOOOOOSSHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s8;s8;s9;s10;s6;s7;s11;s13s14;w7;;;s11s12;s8;s9;s10;s15;;s17;s7s12;d18d19s25s26;s1;s2;s3;s4;s5;s8;s9;s10;s11;s12;s13;s13;s14;s14;s15;s15;s16;s16;s21;s22;s23;s24;s25;/rC:4.2766,8.2506,0;3.2906,8.0837,0;4.9186,7.4839,0;2.9431,7.1405,0;4.5711,6.5407,0;3.5816,6.3642,0;2.1987,2.6108,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;3.2358,5.4258,0;2.5444,3.5492,0;-1.4725,3.1448,0;2.8901,4.4875,0;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;4.4494,8.7198,0;2.9712,8.4684,0;5.4112,7.5695,0;2.4501,7.057,0;4.8921,6.1573,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;1.3597,1.4149,0;2.7667,5.5987,0;3.705,5.253,0;3.0136,3.3763,0;2.0752,3.722,0;-1.9417,2.9719,0;-1.0033,3.3177,0;2.421,4.6603,0;3.3593,4.3146,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.1735,.2869,0;-2.311,4.168,0;5.5962,.5598,0;
Duplicates	ChEBI191822_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191822_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191822_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191822_s0.sdf