CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI5396 (2288)

Formula C₁₃H₂₄NO₉S₃

MW 434.51

InChIKey MEFPHTVXBPLRLX-MXDPNRRRNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 51

Number_Heavy_Atoms 26

Number_Rings 1

Number_Bonds 51

Rotat_Bonds 16

Unbranched_Chain 7

Chiral_Centers 5

ONatoms 10

HB_Donor 5

HB_Acceptor 7

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 9

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP -0.31

logP 0.6566

PSA 225.09

MR 98.711

ABS 0.11

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -413.4376

PM7_Total_Energy_ev -5296.5866

PM7_Electronic_Energy_ev -44615.64205

PM7_Dipole_Debye 12.04665

PM7_Point_Group C1

PM7_HOMO_Energy_ev -6.14

PM7_LUMO_Energy_ev 2.064

PM7_COSMO_Area_square_ang 350.97

PM7_COSMO_Volue_cubic_ang 469.45

PM7_Electron_Affinity_ev -2.064

PM7_Ionization_Energy_ev 6.14

PM7_Energy_Gap_ev 8.204

PM7_Global_Hardness_ev 4.102

PM7_Global_Softness_ev 0.24378352023403219

PM7_Chemical_Potential_ev -2.038

PM7_Electronigativity_ev 2.038

PM7_Back_Donation_Energy_ev -1.0255

PM7_Electrophilicity_ev 0.5062705997074598

OPENEYE_Name [(~{Z})-[6-methylsulfanyl-1-[(2~{S},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]sulfanyl-hexylidene]amino] sulfate

SMILES C(=NOS(=O)(=O)[O-])(CCCCCSC)SC1C(C(C(C(O1)CO)O)O)O

Canonical_SMILES CSCCCCC/C(=N/OS(=O)(=O)O)/S[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O

InChI 1/C13H25NO9S3/c1-24-6-4-2-3-5-9(14-23-26(19,20)21)25-13-12(18)11(17)10(16)8(7-15)22-13/h8,10-13,15-18H,2-7H2,1H3,(H,19,20,21)/p-1/fC13H24NO9S3/q-1

InChI_3D 1S/C13H25NO9S3/c1-24-6-4-2-3-5-9(14-23-26(19,20)21)25-13-12(18)11(17)10(16)8(7-15)22-13/h8,10-13,15-18H,2-7H2,1H3,(H,19,20,21)/b14-9-/t8-,10-,11+,12-,13+/m1/s1

AuxInfo 1/1/N:7,11,10,12,8,13,9,5,1,3,2,4,6,14,22,20,19,21,15,16,17,18,23,25,24,26/E:(19,20,21)/F:m/E:m/CRV:26.6/rA:50cCCCCCCCCCCCCCNO-OOOOOOOOSSSHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;;s1;s5;s8;s10;s11;s12;w1;;;;s5s6;s2;s3;s4;s9;s14;s1s6;s7s13;s15d16d17s23;s2;s3;s4;s5;s6;s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s19;s20;s21;s22;/rC:.5734,3.2096,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;2.9934,9.778,0;.9192,4.1479,0;-2.5903,1.1954,0;1.2649,5.0863,0;1.6106,6.0246,0;1.9563,6.963,0;2.302,7.9013,0;-.412,3.0398,0;-3.0228,3.4689,0;-1.8675,2.6531,0;-2.2071,4.6241,0;0,2.0104,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;-3.5748,1.0198,0;-1.0518,3.8084,0;1.2132,2.441,0;2.6477,8.8396,0;-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;3.4626,9.6051,0;2.5243,9.9508,0;3.1663,10.2472,0;1.3883,3.9751,0;.45,4.3208,0;-2.5025,.7032,0;-2.6781,1.6877,0;1.734,4.9134,0;.7957,5.2591,0;2.0798,5.8518,0;1.1414,6.1975,0;2.4255,6.7901,0;1.4871,7.1358,0;2.7712,7.7285,0;1.8328,8.0742,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;-3.7449,.5497,0;

Duplicates ChEBI5396

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/ChEBI5396.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/ChEBI5396.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/ChEBI5396.sdf

Formula	C₁₃H₂₄NO₉S₃
MW	434.51
InChIKey	MEFPHTVXBPLRLX-MXDPNRRRNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	51
Number_Heavy_Atoms	26
Number_Rings	1
Number_Bonds	51
Rotat_Bonds	16
Unbranched_Chain	7
Chiral_Centers	5
ONatoms	10
HB_Donor	5
HB_Acceptor	7
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	9
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	-0.31
logP	0.6566
PSA	225.09
MR	98.711
ABS	0.11
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-413.4376
PM7_Total_Energy_ev	-5296.5866
PM7_Electronic_Energy_ev	-44615.64205
PM7_Dipole_Debye	12.04665
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-6.14
PM7_LUMO_Energy_ev	2.064
PM7_COSMO_Area_square_ang	350.97
PM7_COSMO_Volue_cubic_ang	469.45
PM7_Electron_Affinity_ev	-2.064
PM7_Ionization_Energy_ev	6.14
PM7_Energy_Gap_ev	8.204
PM7_Global_Hardness_ev	4.102
PM7_Global_Softness_ev	0.24378352023403219
PM7_Chemical_Potential_ev	-2.038
PM7_Electronigativity_ev	2.038
PM7_Back_Donation_Energy_ev	-1.0255
PM7_Electrophilicity_ev	0.5062705997074598
OPENEYE_Name	[(~{Z})-[6-methylsulfanyl-1-[(2~{S},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]sulfanyl-hexylidene]amino] sulfate
SMILES	C(=NOS(=O)(=O)[O-])(CCCCCSC)SC1C(C(C(C(O1)CO)O)O)O
Canonical_SMILES	CSCCCCC/C(=N/OS(=O)(=O)O)/S[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O
InChI	1/C13H25NO9S3/c1-24-6-4-2-3-5-9(14-23-26(19,20)21)25-13-12(18)11(17)10(16)8(7-15)22-13/h8,10-13,15-18H,2-7H2,1H3,(H,19,20,21)/p-1/fC13H24NO9S3/q-1
InChI_3D	1S/C13H25NO9S3/c1-24-6-4-2-3-5-9(14-23-26(19,20)21)25-13-12(18)11(17)10(16)8(7-15)22-13/h8,10-13,15-18H,2-7H2,1H3,(H,19,20,21)/b14-9-/t8-,10-,11+,12-,13+/m1/s1
AuxInfo	1/1/N:7,11,10,12,8,13,9,5,1,3,2,4,6,14,22,20,19,21,15,16,17,18,23,25,24,26/E:(19,20,21)/F:m/E:m/CRV:26.6/rA:50cCCCCCCCCCCCCCNO-OOOOOOOOSSSHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;;s1;s5;s8;s10;s11;s12;w1;;;;s5s6;s2;s3;s4;s9;s14;s1s6;s7s13;s15d16d17s23;s2;s3;s4;s5;s6;s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s19;s20;s21;s22;/rC:.5734,3.2096,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;2.9934,9.778,0;.9192,4.1479,0;-2.5903,1.1954,0;1.2649,5.0863,0;1.6106,6.0246,0;1.9563,6.963,0;2.302,7.9013,0;-.412,3.0398,0;-3.0228,3.4689,0;-1.8675,2.6531,0;-2.2071,4.6241,0;0,2.0104,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;-3.5748,1.0198,0;-1.0518,3.8084,0;1.2132,2.441,0;2.6477,8.8396,0;-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;3.4626,9.6051,0;2.5243,9.9508,0;3.1663,10.2472,0;1.3883,3.9751,0;.45,4.3208,0;-2.5025,.7032,0;-2.6781,1.6877,0;1.734,4.9134,0;.7957,5.2591,0;2.0798,5.8518,0;1.1414,6.1975,0;2.4255,6.7901,0;1.4871,7.1358,0;2.7712,7.7285,0;1.8328,8.0742,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;-3.7449,.5497,0;
Duplicates	ChEBI5396
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/ChEBI5396.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/ChEBI5396.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/ChEBI5396.sdf