CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI36447 (11839)

Formula C₁₁H₂₀NO₉S₂

MW 374.4

InChIKey SKLKAEFXBVWMJP-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 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 -1.12

logP -0.2207

PSA 199.79

MR 81.506

ABS 0.11

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -413.58072

PM7_Total_Energy_ev -4820.15539

PM7_Electronic_Energy_ev -36838.08405

PM7_Dipole_Debye 9.28208

PM7_Point_Group C1

PM7_HOMO_Energy_ev -6.217

PM7_LUMO_Energy_ev 2.124

PM7_COSMO_Area_square_ang 319.78

PM7_COSMO_Volue_cubic_ang 397.61

PM7_Electron_Affinity_ev -2.124

PM7_Ionization_Energy_ev 6.217

PM7_Energy_Gap_ev 8.341

PM7_Global_Hardness_ev 4.1705

PM7_Global_Softness_ev 0.23977940294928665

PM7_Chemical_Potential_ev -2.0465

PM7_Electronigativity_ev 2.0465

PM7_Back_Donation_Energy_ev -1.042625

PM7_Electrophilicity_ev 0.5021175218798705

OPENEYE_Name [(~{Z})-[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)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)C)[C@@H]([C@H]([C@@H]1O)O)O

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

InChI_3D 1S/C11H21NO9S2/c1-5(2)3-7(12-21-23(17,18)19)22-11-10(16)9(15)8(14)6(4-13)20-11/h5-6,8-11,13-16H,3-4H2,1-2H3,(H,17,18,19)/b12-7-/t6-,8-,9+,10-,11+/m1/s1

AuxInfo 1/1/N:7,8,9,10,11,5,1,3,2,4,6,12,20,18,17,19,13,14,15,16,21,22,23/E:(1,2)(17,18,19)/F:m/E:m/CRV:23.6/rA:43cCCCCCCCCCCCNO-OOOOOOOOSSHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;;;s1;s5;s7s8s9;w1;;;;s5s6;s2;s3;s4;s10;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;.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;-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;1.734,4.9134,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;-3.7449,.5497,0;

Duplicates ChEBI36447

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036250-0000036499/ChEBI36447.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036250-0000036499/ChEBI36447.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036250-0000036499/ChEBI36447.sdf

Formula	C₁₁H₂₀NO₉S₂
MW	374.4
InChIKey	SKLKAEFXBVWMJP-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	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	-1.12
logP	-0.2207
PSA	199.79
MR	81.506
ABS	0.11
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-413.58072
PM7_Total_Energy_ev	-4820.15539
PM7_Electronic_Energy_ev	-36838.08405
PM7_Dipole_Debye	9.28208
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-6.217
PM7_LUMO_Energy_ev	2.124
PM7_COSMO_Area_square_ang	319.78
PM7_COSMO_Volue_cubic_ang	397.61
PM7_Electron_Affinity_ev	-2.124
PM7_Ionization_Energy_ev	6.217
PM7_Energy_Gap_ev	8.341
PM7_Global_Hardness_ev	4.1705
PM7_Global_Softness_ev	0.23977940294928665
PM7_Chemical_Potential_ev	-2.0465
PM7_Electronigativity_ev	2.0465
PM7_Back_Donation_Energy_ev	-1.042625
PM7_Electrophilicity_ev	0.5021175218798705
OPENEYE_Name	[(~{Z})-[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)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)C)[C@@H]([C@H]([C@@H]1O)O)O
InChI	1/C11H21NO9S2/c1-5(2)3-7(12-21-23(17,18)19)22-11-10(16)9(15)8(14)6(4-13)20-11/h5-6,8-11,13-16H,3-4H2,1-2H3,(H,17,18,19)/p-1/fC11H20NO9S2/q-1
InChI_3D	1S/C11H21NO9S2/c1-5(2)3-7(12-21-23(17,18)19)22-11-10(16)9(15)8(14)6(4-13)20-11/h5-6,8-11,13-16H,3-4H2,1-2H3,(H,17,18,19)/b12-7-/t6-,8-,9+,10-,11+/m1/s1
AuxInfo	1/1/N:7,8,9,10,11,5,1,3,2,4,6,12,20,18,17,19,13,14,15,16,21,22,23/E:(1,2)(17,18,19)/F:m/E:m/CRV:23.6/rA:43cCCCCCCCCCCCNO-OOOOOOOOSSHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;;;s1;s5;s7s8s9;w1;;;;s5s6;s2;s3;s4;s10;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;.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;-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;1.734,4.9134,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;-3.7449,.5497,0;
Duplicates	ChEBI36447
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036250-0000036499/ChEBI36447.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036250-0000036499/ChEBI36447.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036250-0000036499/ChEBI36447.sdf