CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187253_s0 (101691)

Formula C₁₃H₂₅NO₉S₂

MW 403.46

InChIKey ISQHSPNQOCVWOY-LILDFLRNNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 25

Number_Rings 1

Number_Bonds 50

Rotat_Bonds 14

Unbranched_Chain 2

Chiral_Centers 6

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 0.53

logP 0.5595

PSA 199.79

MR 91.12

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -361.03283

PM7_Total_Energy_ev -5130.755

PM7_Electronic_Energy_ev -40719.04091

PM7_Dipole_Debye 7.11416

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.574

PM7_LUMO_Energy_ev -1.303

PM7_COSMO_Area_square_ang 363.06

PM7_COSMO_Volue_cubic_ang 439.39

PM7_Electron_Affinity_ev 1.303

PM7_Ionization_Energy_ev 9.574

PM7_Energy_Gap_ev 8.271

PM7_Global_Hardness_ev 4.1355

PM7_Global_Softness_ev 0.24180872929512756

PM7_Chemical_Potential_ev -5.4385

PM7_Electronigativity_ev 5.4385

PM7_Back_Donation_Energy_ev -1.033875

PM7_Electrophilicity_ev 3.5760225184379157

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

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

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

InChI 1/C13H25NO9S2/c1-3-7(2)4-5-9(14-23-25(19,20)21)24-13-12(18)11(17)10(16)8(6-15)22-13/h7-8,10-13,15-18H,3-6H2,1-2H3,(H,19,20,21)/f/h19H

InChI_3D 1S/C13H25NO9S2/c1-3-7(2)4-5-9(14-23-25(19,20)21)24-13-12(18)11(17)10(16)8(6-15)22-13/h7-8,10-13,15-18H,3-6H2,1-2H3,(H,19,20,21)/b14-9+/t7-,8+,10+,11+,12+,13-/m1/s1

AuxInfo 1/1/N:7,8,11,12,9,10,13,5,1,3,2,4,6,14,21,19,18,20,15,16,22,17,23,24,25/E:(19,20,21)/F:7,8,11,12,9,10,13,5,1,3,2,4,6,14,21,19,18,20,22,15,16,17,23,24,25/E:(20,21)/CRV:25.6/rA:50cCCCCCCCCCCCCCNOOOOOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;;;s1;s5;s7;s9;s8s11s12;w1;;;s5s6;s2;s3;s4;s10;;s14;s1s6;d15d16s22s23;s2;s3;s4;s5;s6;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s18;s19;s20;s21;s22;/rC:.5734,3.2096,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;2.302,7.9013,0;2.5489,5.6789,0;.9192,4.1479,0;-2.5903,1.1954,0;1.9563,6.963,0;1.2649,5.0863,0;1.6106,6.0246,0;-.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;2.7712,7.7285,0;1.8328,8.0742,0;2.4749,8.3705,0;2.3761,5.2097,0;2.7218,6.1481,0;3.0181,5.5061,0;1.3883,3.9751,0;.45,4.3208,0;-2.5025,.7032,0;-2.6781,1.6877,0;2.4255,6.7901,0;1.4871,7.1358,0;1.734,4.9134,0;.7957,5.2591,0;1.1414,6.1975,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;-3.7449,.5497,0;-3.3427,3.8531,0;

Duplicates ChEBI187253_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187253_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187253_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187253_s0.sdf

Formula	C₁₃H₂₅NO₉S₂
MW	403.46
InChIKey	ISQHSPNQOCVWOY-LILDFLRNNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	25
Number_Rings	1
Number_Bonds	50
Rotat_Bonds	14
Unbranched_Chain	2
Chiral_Centers	6
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	0.53
logP	0.5595
PSA	199.79
MR	91.12
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-361.03283
PM7_Total_Energy_ev	-5130.755
PM7_Electronic_Energy_ev	-40719.04091
PM7_Dipole_Debye	7.11416
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.574
PM7_LUMO_Energy_ev	-1.303
PM7_COSMO_Area_square_ang	363.06
PM7_COSMO_Volue_cubic_ang	439.39
PM7_Electron_Affinity_ev	1.303
PM7_Ionization_Energy_ev	9.574
PM7_Energy_Gap_ev	8.271
PM7_Global_Hardness_ev	4.1355
PM7_Global_Softness_ev	0.24180872929512756
PM7_Chemical_Potential_ev	-5.4385
PM7_Electronigativity_ev	5.4385
PM7_Back_Donation_Energy_ev	-1.033875
PM7_Electrophilicity_ev	3.5760225184379157
OPENEYE_Name	[(2~{R},3~{S},4~{S},5~{R},6~{S})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl] (1~{E},4~{R})-4-methyl-~{N}-sulfooxy-hexanimidothioate
SMILES	C(=NOS(=O)(=O)O)(CCC(C)CC)SC1C(C(C(C(O1)CO)O)O)O
Canonical_SMILES	CC[C@H](CC/C(=NOS(=O)(=O)O)/S[C@H]1O[C@@H](CO)[C@@H]([C@@H]([C@@H]1O)O)O)C
InChI	1/C13H25NO9S2/c1-3-7(2)4-5-9(14-23-25(19,20)21)24-13-12(18)11(17)10(16)8(6-15)22-13/h7-8,10-13,15-18H,3-6H2,1-2H3,(H,19,20,21)/f/h19H
InChI_3D	1S/C13H25NO9S2/c1-3-7(2)4-5-9(14-23-25(19,20)21)24-13-12(18)11(17)10(16)8(6-15)22-13/h7-8,10-13,15-18H,3-6H2,1-2H3,(H,19,20,21)/b14-9+/t7-,8+,10+,11+,12+,13-/m1/s1
AuxInfo	1/1/N:7,8,11,12,9,10,13,5,1,3,2,4,6,14,21,19,18,20,15,16,22,17,23,24,25/E:(19,20,21)/F:7,8,11,12,9,10,13,5,1,3,2,4,6,14,21,19,18,20,22,15,16,17,23,24,25/E:(20,21)/CRV:25.6/rA:50cCCCCCCCCCCCCCNOOOOOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;;;s1;s5;s7;s9;s8s11s12;w1;;;s5s6;s2;s3;s4;s10;;s14;s1s6;d15d16s22s23;s2;s3;s4;s5;s6;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s18;s19;s20;s21;s22;/rC:.5734,3.2096,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;2.302,7.9013,0;2.5489,5.6789,0;.9192,4.1479,0;-2.5903,1.1954,0;1.9563,6.963,0;1.2649,5.0863,0;1.6106,6.0246,0;-.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;2.7712,7.7285,0;1.8328,8.0742,0;2.4749,8.3705,0;2.3761,5.2097,0;2.7218,6.1481,0;3.0181,5.5061,0;1.3883,3.9751,0;.45,4.3208,0;-2.5025,.7032,0;-2.6781,1.6877,0;2.4255,6.7901,0;1.4871,7.1358,0;1.734,4.9134,0;.7957,5.2591,0;1.1414,6.1975,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;-3.7449,.5497,0;-3.3427,3.8531,0;
Duplicates	ChEBI187253_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187253_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187253_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187253_s0.sdf