CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI5403 (2294)

Formula C₁₁H₂₀NO₁₀S₂

MW 390.4

InChIKey DYAQCRHEYVANDL-XWXVALNPNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 45

Number_Heavy_Atoms 24

Number_Rings 1

Number_Bonds 45

Rotat_Bonds 13

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 11

HB_Donor 6

HB_Acceptor 8

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 10

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 11

Lipinski_Violations 1

XLogP3 0

XLogP -2.34

logP -1.1058

PSA 220.02

MR 82.7058

ABS 0.11

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -466.27228

PM7_Total_Energy_ev -5115.77417

PM7_Electronic_Energy_ev -39379.20307

PM7_Dipole_Debye 9.02482

PM7_Point_Group C1

PM7_HOMO_Energy_ev -6.252

PM7_LUMO_Energy_ev 2.013

PM7_COSMO_Area_square_ang 327.37

PM7_COSMO_Volue_cubic_ang 400.63

PM7_Electron_Affinity_ev -2.013

PM7_Ionization_Energy_ev 6.252

PM7_Energy_Gap_ev 8.265

PM7_Global_Hardness_ev 4.1325

PM7_Global_Softness_ev 0.24198427102238354

PM7_Chemical_Potential_ev -2.1195

PM7_Electronigativity_ev 2.1195

PM7_Back_Donation_Energy_ev -1.033125

PM7_Electrophilicity_ev 0.5435305807622505

OPENEYE_Name [(~{E})-[3-hydroxy-3-methyl-1-[(2~{S},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]sulfanyl-butylidene]amino] sulfate

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

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

InChI 1/C11H21NO10S2/c1-11(2,17)3-6(12-22-24(18,19)20)23-10-9(16)8(15)7(14)5(4-13)21-10/h5,7-10,13-17H,3-4H2,1-2H3,(H,18,19,20)/p-1/fC11H20NO10S2/q-1

InChI_3D 1S/C11H21NO10S2/c1-11(2,17)3-6(12-22-24(18,19)20)23-10-9(16)8(15)7(14)5(4-13)21-10/h5,7-10,13-17H,3-4H2,1-2H3,(H,18,19,20)/b12-6+/t5-,7-,8+,9-,10+/m1/s1

AuxInfo 1/1/N:7,8,9,10,5,1,3,2,4,6,11,12,20,18,17,19,21,13,14,15,16,22,23,24/E:(1,2)(18,19,20)/F:m/E:m/CRV:24.6/rA:44cCCCCCCCCCCCNO-OOOOOOOOOSSHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;;;s1;s5;s7s8s9;w1;;;;s5s6;s2;s3;s4;s10;s11;s12;s1s6;s13d14d15s22;s2;s3;s4;s5;s6;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s17;s18;s19;s20;s21;/rC:.5734,3.2096,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.3265,5.432,0;1.6106,6.0246,0;.9192,4.1479,0;-2.5903,1.1954,0;1.2649,5.0863,0;-.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;2.2032,4.7406,0;-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;.4994,5.9012,0;.1537,4.9628,0;-.1426,5.6049,0;2.0798,5.8518,0;1.1414,6.1975,0;1.7834,6.4938,0;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;2.2881,4.2478,0;

Duplicates ChEBI5403

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/ChEBI5403.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/ChEBI5403.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/ChEBI5403.sdf

Formula	C₁₁H₂₀NO₁₀S₂
MW	390.4
InChIKey	DYAQCRHEYVANDL-XWXVALNPNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	45
Number_Heavy_Atoms	24
Number_Rings	1
Number_Bonds	45
Rotat_Bonds	13
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	11
HB_Donor	6
HB_Acceptor	8
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	10
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	11
Lipinski_Violations	1
XLogP3	0
XLogP	-2.34
logP	-1.1058
PSA	220.02
MR	82.7058
ABS	0.11
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-466.27228
PM7_Total_Energy_ev	-5115.77417
PM7_Electronic_Energy_ev	-39379.20307
PM7_Dipole_Debye	9.02482
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-6.252
PM7_LUMO_Energy_ev	2.013
PM7_COSMO_Area_square_ang	327.37
PM7_COSMO_Volue_cubic_ang	400.63
PM7_Electron_Affinity_ev	-2.013
PM7_Ionization_Energy_ev	6.252
PM7_Energy_Gap_ev	8.265
PM7_Global_Hardness_ev	4.1325
PM7_Global_Softness_ev	0.24198427102238354
PM7_Chemical_Potential_ev	-2.1195
PM7_Electronigativity_ev	2.1195
PM7_Back_Donation_Energy_ev	-1.033125
PM7_Electrophilicity_ev	0.5435305807622505
OPENEYE_Name	[(~{E})-[3-hydroxy-3-methyl-1-[(2~{S},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]sulfanyl-butylidene]amino] sulfate
SMILES	C(=NOS(=O)(=O)[O-])(CC(C)(C)O)SC1C(C(C(C(O1)CO)O)O)O
Canonical_SMILES	OC[C@H]1O[C@@H](S/C(=N/OS(=O)(=O)O)/CC(O)(C)C)[C@@H]([C@H]([C@@H]1O)O)O
InChI	1/C11H21NO10S2/c1-11(2,17)3-6(12-22-24(18,19)20)23-10-9(16)8(15)7(14)5(4-13)21-10/h5,7-10,13-17H,3-4H2,1-2H3,(H,18,19,20)/p-1/fC11H20NO10S2/q-1
InChI_3D	1S/C11H21NO10S2/c1-11(2,17)3-6(12-22-24(18,19)20)23-10-9(16)8(15)7(14)5(4-13)21-10/h5,7-10,13-17H,3-4H2,1-2H3,(H,18,19,20)/b12-6+/t5-,7-,8+,9-,10+/m1/s1
AuxInfo	1/1/N:7,8,9,10,5,1,3,2,4,6,11,12,20,18,17,19,21,13,14,15,16,22,23,24/E:(1,2)(18,19,20)/F:m/E:m/CRV:24.6/rA:44cCCCCCCCCCCCNO-OOOOOOOOOSSHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;;;s1;s5;s7s8s9;w1;;;;s5s6;s2;s3;s4;s10;s11;s12;s1s6;s13d14d15s22;s2;s3;s4;s5;s6;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s17;s18;s19;s20;s21;/rC:.5734,3.2096,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.3265,5.432,0;1.6106,6.0246,0;.9192,4.1479,0;-2.5903,1.1954,0;1.2649,5.0863,0;-.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;2.2032,4.7406,0;-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;.4994,5.9012,0;.1537,4.9628,0;-.1426,5.6049,0;2.0798,5.8518,0;1.1414,6.1975,0;1.7834,6.4938,0;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;2.2881,4.2478,0;
Duplicates	ChEBI5403
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/ChEBI5403.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/ChEBI5403.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/ChEBI5403.sdf