CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI5408 (2299)

Formula C₉H₁₇NO₉S₂

MW 347.35

InChIKey ZPFWVYNZDHOONR-YAQRNVERNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 21

Number_Rings 1

Number_Bonds 38

Rotat_Bonds 11

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 -1.2

logP -0.8568

PSA 199.79

MR 71.892

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -338.0982

PM7_Total_Energy_ev -4530.88065

PM7_Electronic_Energy_ev -31533.61174

PM7_Dipole_Debye 5.69345

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.319

PM7_LUMO_Energy_ev -1.064

PM7_COSMO_Area_square_ang 304.73

PM7_COSMO_Volue_cubic_ang 357.22

PM7_Electron_Affinity_ev 1.064

PM7_Ionization_Energy_ev 9.319

PM7_Energy_Gap_ev 8.255

PM7_Global_Hardness_ev 4.1275

PM7_Global_Softness_ev 0.24227740763173833

PM7_Chemical_Potential_ev -5.1915

PM7_Electronigativity_ev 5.1915

PM7_Back_Donation_Energy_ev -1.031875

PM7_Electrophilicity_ev 3.2648906420351302

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

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

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

InChI 1/C9H17NO9S2/c1-2-5(10-19-21(15,16)17)20-9-8(14)7(13)6(12)4(3-11)18-9/h4,6-9,11-14H,2-3H2,1H3,(H,15,16,17)/f/h15H

InChI_3D 1S/C9H17NO9S2/c1-2-5(10-19-21(15,16)17)20-9-8(14)7(13)6(12)4(3-11)18-9/h4,6-9,11-14H,2-3H2,1H3,(H,15,16,17)/b10-5-/t4-,6-,7+,8-,9+/m1/s1

AuxInfo 1/1/N:7,8,9,5,1,3,2,4,6,10,17,15,14,16,11,12,18,13,19,20,21/E:(15,16,17)/F:7,8,9,5,1,3,2,4,6,10,17,15,14,16,18,11,12,13,19,20,21/E:(16,17)/CRV:21.6/rA:38cCCCCCCCCCNOOOOOOOOOSSHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;;s1s7;s5;w1;;;s5s6;s2;s3;s4;s9;;s10;s1s6;d11d12s18s19;s2;s3;s4;s5;s6;s7;s7;s7;s8;s8;s9;s9;s14;s15;s16;s17;s18;/rC:.5734,3.2096,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;1.2649,5.0863,0;.9192,4.1479,0;-2.5903,1.1954,0;-.412,3.0398,0;-2.2071,4.6241,0;-1.8675,2.6531,0;0,2.0104,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;-3.5748,1.0198,0;-3.0228,3.4689,0;-1.0518,3.8084,0;1.2132,2.441,0;-2.0373,3.6386,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.0404,1.9719,0;1.3597,1.4149,0;1.734,4.9134,0;.7957,5.2591,0;1.4377,5.5555,0;1.3883,3.9751,0;.45,4.3208,0;-2.5025,.7032,0;-2.6781,1.6877,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;-3.7449,.5497,0;-3.3427,3.8531,0;

Duplicates ChEBI5408

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/ChEBI5408.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/ChEBI5408.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/ChEBI5408.sdf

Formula	C₉H₁₇NO₉S₂
MW	347.35
InChIKey	ZPFWVYNZDHOONR-YAQRNVERNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	21
Number_Rings	1
Number_Bonds	38
Rotat_Bonds	11
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	-1.2
logP	-0.8568
PSA	199.79
MR	71.892
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-338.0982
PM7_Total_Energy_ev	-4530.88065
PM7_Electronic_Energy_ev	-31533.61174
PM7_Dipole_Debye	5.69345
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.319
PM7_LUMO_Energy_ev	-1.064
PM7_COSMO_Area_square_ang	304.73
PM7_COSMO_Volue_cubic_ang	357.22
PM7_Electron_Affinity_ev	1.064
PM7_Ionization_Energy_ev	9.319
PM7_Energy_Gap_ev	8.255
PM7_Global_Hardness_ev	4.1275
PM7_Global_Softness_ev	0.24227740763173833
PM7_Chemical_Potential_ev	-5.1915
PM7_Electronigativity_ev	5.1915
PM7_Back_Donation_Energy_ev	-1.031875
PM7_Electrophilicity_ev	3.2648906420351302
OPENEYE_Name	[(2~{S},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl] (1~{Z})-~{N}-sulfooxypropanimidothioate
SMILES	C(=NOS(=O)(=O)O)(CC)SC1C(C(C(C(O1)CO)O)O)O
Canonical_SMILES	OC[C@H]1O[C@@H](S/C(=NOS(=O)(=O)O)/CC)[C@@H]([C@H]([C@@H]1O)O)O
InChI	1/C9H17NO9S2/c1-2-5(10-19-21(15,16)17)20-9-8(14)7(13)6(12)4(3-11)18-9/h4,6-9,11-14H,2-3H2,1H3,(H,15,16,17)/f/h15H
InChI_3D	1S/C9H17NO9S2/c1-2-5(10-19-21(15,16)17)20-9-8(14)7(13)6(12)4(3-11)18-9/h4,6-9,11-14H,2-3H2,1H3,(H,15,16,17)/b10-5-/t4-,6-,7+,8-,9+/m1/s1
AuxInfo	1/1/N:7,8,9,5,1,3,2,4,6,10,17,15,14,16,11,12,18,13,19,20,21/E:(15,16,17)/F:7,8,9,5,1,3,2,4,6,10,17,15,14,16,18,11,12,13,19,20,21/E:(16,17)/CRV:21.6/rA:38cCCCCCCCCCNOOOOOOOOOSSHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;;s1s7;s5;w1;;;s5s6;s2;s3;s4;s9;;s10;s1s6;d11d12s18s19;s2;s3;s4;s5;s6;s7;s7;s7;s8;s8;s9;s9;s14;s15;s16;s17;s18;/rC:.5734,3.2096,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;1.2649,5.0863,0;.9192,4.1479,0;-2.5903,1.1954,0;-.412,3.0398,0;-2.2071,4.6241,0;-1.8675,2.6531,0;0,2.0104,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;-3.5748,1.0198,0;-3.0228,3.4689,0;-1.0518,3.8084,0;1.2132,2.441,0;-2.0373,3.6386,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.0404,1.9719,0;1.3597,1.4149,0;1.734,4.9134,0;.7957,5.2591,0;1.4377,5.5555,0;1.3883,3.9751,0;.45,4.3208,0;-2.5025,.7032,0;-2.6781,1.6877,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;-3.7449,.5497,0;-3.3427,3.8531,0;
Duplicates	ChEBI5408
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/ChEBI5408.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/ChEBI5408.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/ChEBI5408.sdf