CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI5402_s0 (2293)

Formula C₁₁H₂₀NO₉S₂

MW 374.4

InChIKey TUSWQPFNQXCPGB-SAWJSVDONA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 44

Number_Heavy_Atoms 23

Number_Rings 1

Number_Bonds 44

Rotat_Bonds 12

Unbranched_Chain 2

Chiral_Centers 6

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 -0.95

logP -0.2207

PSA 199.79

MR 81.506

ABS 0.11

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -401.39855

PM7_Total_Energy_ev -4819.61937

PM7_Electronic_Energy_ev -36771.68075

PM7_Dipole_Debye 13.82421

PM7_Point_Group C1

PM7_HOMO_Energy_ev -6.436

PM7_LUMO_Energy_ev 1.87

PM7_COSMO_Area_square_ang 314.41

PM7_COSMO_Volue_cubic_ang 399.52

PM7_Electron_Affinity_ev -1.87

PM7_Ionization_Energy_ev 6.436

PM7_Energy_Gap_ev 8.306

PM7_Global_Hardness_ev 4.153

PM7_Global_Softness_ev 0.24078979051288224

PM7_Chemical_Potential_ev -2.283

PM7_Electronigativity_ev 2.283

PM7_Back_Donation_Energy_ev -1.03825

PM7_Electrophilicity_ev 0.627508909222249

OPENEYE_Name [(~{Z})-[(2~{R})-2-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-])(C(C)CC)SC1C(C(C(C(O1)CO)O)O)O

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

InChI 1/C11H21NO9S2/c1-3-5(2)10(12-21-23(17,18)19)22-11-9(16)8(15)7(14)6(4-13)20-11/h5-9,11,13-16H,3-4H2,1-2H3,(H,17,18,19)/p-1/fC11H20NO9S2/q-1

InChI_3D 1S/C11H21NO9S2/c1-3-5(2)10(12-21-23(17,18)19)22-11-9(16)8(15)7(14)6(4-13)20-11/h5-9,11,13-16H,3-4H2,1-2H3,(H,17,18,19)/b12-10-/t5-,6-,7-,8+,9-,11+/m1/s1

AuxInfo 1/1/N:7,8,10,9,11,5,3,2,4,1,6,12,20,18,17,19,13,14,15,16,21,22,23/E:(17,18,19)/F:m/E:m/CRV:23.6/rA:43cCCCCCCCCCCCNO-OOOOOOOOSSHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;;;s5;s7;s1s8s10;w1;;;;s5s6;s2;s3;s4;s9;s12;s1s6;s13d14d15s21;s2;s3;s4;s5;s6;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s17;s18;s19;s20;/rC:.5734,3.2096,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;2.7958,3.4565,0;-.0192,4.4937,0;-2.5903,1.1954,0;1.8575,3.8022,0;.9192,4.1479,0;-.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;-2.0373,3.6386,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.0404,1.9719,0;1.3597,1.4149,0;2.9687,3.9257,0;2.623,2.9873,0;3.265,3.2837,0;-.192,4.0245,0;.1537,4.9628,0;-.4884,4.6665,0;-2.5025,.7032,0;-2.6781,1.6877,0;1.6846,3.3331,0;2.0304,4.2714,0;1.092,4.6171,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;-3.7449,.5497,0;

Duplicates ChEBI5402_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/ChEBI5402_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/ChEBI5402_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/ChEBI5402_s0.sdf

Formula	C₁₁H₂₀NO₉S₂
MW	374.4
InChIKey	TUSWQPFNQXCPGB-SAWJSVDONA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	44
Number_Heavy_Atoms	23
Number_Rings	1
Number_Bonds	44
Rotat_Bonds	12
Unbranched_Chain	2
Chiral_Centers	6
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	-0.95
logP	-0.2207
PSA	199.79
MR	81.506
ABS	0.11
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-401.39855
PM7_Total_Energy_ev	-4819.61937
PM7_Electronic_Energy_ev	-36771.68075
PM7_Dipole_Debye	13.82421
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-6.436
PM7_LUMO_Energy_ev	1.87
PM7_COSMO_Area_square_ang	314.41
PM7_COSMO_Volue_cubic_ang	399.52
PM7_Electron_Affinity_ev	-1.87
PM7_Ionization_Energy_ev	6.436
PM7_Energy_Gap_ev	8.306
PM7_Global_Hardness_ev	4.153
PM7_Global_Softness_ev	0.24078979051288224
PM7_Chemical_Potential_ev	-2.283
PM7_Electronigativity_ev	2.283
PM7_Back_Donation_Energy_ev	-1.03825
PM7_Electrophilicity_ev	0.627508909222249
OPENEYE_Name	[(~{Z})-[(2~{R})-2-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-])(C(C)CC)SC1C(C(C(C(O1)CO)O)O)O
Canonical_SMILES	CC[C@H](/C(=N/OS(=O)(=O)O)/S[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)C
InChI	1/C11H21NO9S2/c1-3-5(2)10(12-21-23(17,18)19)22-11-9(16)8(15)7(14)6(4-13)20-11/h5-9,11,13-16H,3-4H2,1-2H3,(H,17,18,19)/p-1/fC11H20NO9S2/q-1
InChI_3D	1S/C11H21NO9S2/c1-3-5(2)10(12-21-23(17,18)19)22-11-9(16)8(15)7(14)6(4-13)20-11/h5-9,11,13-16H,3-4H2,1-2H3,(H,17,18,19)/b12-10-/t5-,6-,7-,8+,9-,11+/m1/s1
AuxInfo	1/1/N:7,8,10,9,11,5,3,2,4,1,6,12,20,18,17,19,13,14,15,16,21,22,23/E:(17,18,19)/F:m/E:m/CRV:23.6/rA:43cCCCCCCCCCCCNO-OOOOOOOOSSHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;;;s5;s7;s1s8s10;w1;;;;s5s6;s2;s3;s4;s9;s12;s1s6;s13d14d15s21;s2;s3;s4;s5;s6;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s17;s18;s19;s20;/rC:.5734,3.2096,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;2.7958,3.4565,0;-.0192,4.4937,0;-2.5903,1.1954,0;1.8575,3.8022,0;.9192,4.1479,0;-.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;-2.0373,3.6386,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.0404,1.9719,0;1.3597,1.4149,0;2.9687,3.9257,0;2.623,2.9873,0;3.265,3.2837,0;-.192,4.0245,0;.1537,4.9628,0;-.4884,4.6665,0;-2.5025,.7032,0;-2.6781,1.6877,0;1.6846,3.3331,0;2.0304,4.2714,0;1.092,4.6171,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;-3.7449,.5497,0;
Duplicates	ChEBI5402_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/ChEBI5402_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/ChEBI5402_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/ChEBI5402_s0.sdf