CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI5414 (2304)

Formula C₁₀H₁₈NO₉S₂

MW 360.37

InChIKey WGIQZGDVCQDPTG-JKICKSETNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 41

Number_Heavy_Atoms 22

Number_Rings 1

Number_Bonds 41

Rotat_Bonds 11

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 -1.44

logP -0.6108

PSA 199.79

MR 76.699

ABS 0.11

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -408.66911

PM7_Total_Energy_ev -4670.18025

PM7_Electronic_Energy_ev -34965.84986

PM7_Dipole_Debye 8.56124

PM7_Point_Group C1

PM7_HOMO_Energy_ev -6.217

PM7_LUMO_Energy_ev 2.133

PM7_COSMO_Area_square_ang 293

PM7_COSMO_Volue_cubic_ang 366.97

PM7_Electron_Affinity_ev -2.133

PM7_Ionization_Energy_ev 6.217

PM7_Energy_Gap_ev 8.35

PM7_Global_Hardness_ev 4.175

PM7_Global_Softness_ev 0.23952095808383234

PM7_Chemical_Potential_ev -2.042

PM7_Electronigativity_ev 2.042

PM7_Back_Donation_Energy_ev -1.04375

PM7_Electrophilicity_ev 0.4993729341317365

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

SMILES C(=NOS(=O)(=O)[O-])(C(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)/C(C)C)[C@@H]([C@H]([C@@H]1O)O)O

InChI 1/C10H19NO9S2/c1-4(2)9(11-20-22(16,17)18)21-10-8(15)7(14)6(13)5(3-12)19-10/h4-8,10,12-15H,3H2,1-2H3,(H,16,17,18)/p-1/fC10H18NO9S2/q-1

InChI_3D 1S/C10H19NO9S2/c1-4(2)9(11-20-22(16,17)18)21-10-8(15)7(14)6(13)5(3-12)19-10/h4-8,10,12-15H,3H2,1-2H3,(H,16,17,18)/b11-9-/t5-,6-,7+,8-,10+/m1/s1

AuxInfo 1/1/N:7,8,9,10,5,3,2,4,1,6,11,19,17,16,18,12,13,14,15,20,21,22/E:(1,2)(16,17,18)/F:m/E:m/CRV:22.6/rA:40cCCCCCCCCCCNO-OOOOOOOOSSHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;;;s5;s1s7s8;w1;;;;s5s6;s2;s3;s4;s9;s11;s1s6;s12d13d14s20;s2;s3;s4;s5;s6;s7;s7;s7;s8;s8;s8;s9;s9;s10;s16;s17;s18;s19;/rC:.8327,3.9134,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;2.1168,4.506,0;.2401,5.1974,0;-2.5903,1.1954,0;1.1784,4.8517,0;-.1528,3.7436,0;-2.7635,4.1726,0;-1.6082,3.3569,0;-1.9478,5.3279,0;0,2.0104,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;-3.5748,1.0198,0;-.7925,4.5122,0;1.4725,3.1448,0;-1.778,4.3424,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.0404,1.9719,0;1.3597,1.4149,0;1.9439,4.0368,0;2.2896,4.9752,0;2.586,4.3331,0;.413,5.6666,0;-.2291,5.3703,0;.0672,4.7282,0;-2.5025,.7032,0;-2.6781,1.6877,0;1.3513,5.3209,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;-3.7449,.5497,0;

Duplicates ChEBI5414

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/ChEBI5414.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/ChEBI5414.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/ChEBI5414.sdf

Formula	C₁₀H₁₈NO₉S₂
MW	360.37
InChIKey	WGIQZGDVCQDPTG-JKICKSETNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	41
Number_Heavy_Atoms	22
Number_Rings	1
Number_Bonds	41
Rotat_Bonds	11
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	-1.44
logP	-0.6108
PSA	199.79
MR	76.699
ABS	0.11
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-408.66911
PM7_Total_Energy_ev	-4670.18025
PM7_Electronic_Energy_ev	-34965.84986
PM7_Dipole_Debye	8.56124
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-6.217
PM7_LUMO_Energy_ev	2.133
PM7_COSMO_Area_square_ang	293
PM7_COSMO_Volue_cubic_ang	366.97
PM7_Electron_Affinity_ev	-2.133
PM7_Ionization_Energy_ev	6.217
PM7_Energy_Gap_ev	8.35
PM7_Global_Hardness_ev	4.175
PM7_Global_Softness_ev	0.23952095808383234
PM7_Chemical_Potential_ev	-2.042
PM7_Electronigativity_ev	2.042
PM7_Back_Donation_Energy_ev	-1.04375
PM7_Electrophilicity_ev	0.4993729341317365
OPENEYE_Name	[(~{Z})-[2-methyl-1-[(2~{S},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]sulfanyl-propylidene]amino] sulfate
SMILES	C(=NOS(=O)(=O)[O-])(C(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)/C(C)C)[C@@H]([C@H]([C@@H]1O)O)O
InChI	1/C10H19NO9S2/c1-4(2)9(11-20-22(16,17)18)21-10-8(15)7(14)6(13)5(3-12)19-10/h4-8,10,12-15H,3H2,1-2H3,(H,16,17,18)/p-1/fC10H18NO9S2/q-1
InChI_3D	1S/C10H19NO9S2/c1-4(2)9(11-20-22(16,17)18)21-10-8(15)7(14)6(13)5(3-12)19-10/h4-8,10,12-15H,3H2,1-2H3,(H,16,17,18)/b11-9-/t5-,6-,7+,8-,10+/m1/s1
AuxInfo	1/1/N:7,8,9,10,5,3,2,4,1,6,11,19,17,16,18,12,13,14,15,20,21,22/E:(1,2)(16,17,18)/F:m/E:m/CRV:22.6/rA:40cCCCCCCCCCCNO-OOOOOOOOSSHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;;;s5;s1s7s8;w1;;;;s5s6;s2;s3;s4;s9;s11;s1s6;s12d13d14s20;s2;s3;s4;s5;s6;s7;s7;s7;s8;s8;s8;s9;s9;s10;s16;s17;s18;s19;/rC:.8327,3.9134,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;2.1168,4.506,0;.2401,5.1974,0;-2.5903,1.1954,0;1.1784,4.8517,0;-.1528,3.7436,0;-2.7635,4.1726,0;-1.6082,3.3569,0;-1.9478,5.3279,0;0,2.0104,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;-3.5748,1.0198,0;-.7925,4.5122,0;1.4725,3.1448,0;-1.778,4.3424,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.0404,1.9719,0;1.3597,1.4149,0;1.9439,4.0368,0;2.2896,4.9752,0;2.586,4.3331,0;.413,5.6666,0;-.2291,5.3703,0;.0672,4.7282,0;-2.5025,.7032,0;-2.6781,1.6877,0;1.3513,5.3209,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;-3.7449,.5497,0;
Duplicates	ChEBI5414
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/ChEBI5414.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/ChEBI5414.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/ChEBI5414.sdf