CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI5409 (2300)

Formula C₁₅H₂₀NO₁₀S₂

MW 438.44

InChIKey RYDIUEJGEAUJAI-DXVAFICJNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 49

Number_Heavy_Atoms 28

Number_Rings 2

Number_Bonds 50

Rotat_Bonds 13

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 11

HB_Donor 5

HB_Acceptor 7

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 9

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 11

Lipinski_Violations 1

XLogP3 0

XLogP -0.72

logP -0.0155

PSA 209.02

MR 98.064

ABS 0.11

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -402.90362

PM7_Total_Energy_ev -5605.49155

PM7_Electronic_Energy_ev -46924.83533

PM7_Dipole_Debye 12.6824

PM7_Point_Group C1

PM7_HOMO_Energy_ev -6.031

PM7_LUMO_Energy_ev 2.234

PM7_COSMO_Area_square_ang 350.2

PM7_COSMO_Volue_cubic_ang 456.45

PM7_Electron_Affinity_ev -2.234

PM7_Ionization_Energy_ev 6.031

PM7_Energy_Gap_ev 8.265

PM7_Global_Hardness_ev 4.1325

PM7_Global_Softness_ev 0.24198427102238354

PM7_Chemical_Potential_ev -1.8985

PM7_Electronigativity_ev 1.8985

PM7_Back_Donation_Energy_ev -1.033125

PM7_Electrophilicity_ev 0.4360922262552934

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

SMILES c1cc(cc(c1)OC)CC(=NOS(=O)(=O)[O-])SC2C(C(C(C(O2)CO)O)O)O

Canonical_SMILES OC[C@H]1O[C@@H](S/C(=NOS(=O)(=O)O)/Cc2cccc(c2)OC)[C@@H]([C@H]([C@@H]1O)O)O

InChI 1/C15H21NO10S2/c1-24-9-4-2-3-8(5-9)6-11(16-26-28(21,22)23)27-15-14(20)13(19)12(18)10(7-17)25-15/h2-5,10,12-15,17-20H,6-7H2,1H3,(H,21,22,23)/p-1/fC15H20NO10S2/q-1

InChI_3D 1S/C15H21NO10S2/c1-24-9-4-2-3-8(5-9)6-11(16-26-28(21,22)23)27-15-14(20)13(19)12(18)10(7-17)25-15/h2-5,10,12-15,17-20H,6-7H2,1H3,(H,21,22,23)/b16-11-/t10-,12-,13+,14-,15+/m1/s1

AuxInfo 1/1/N:13,1,2,3,4,14,15,5,6,11,7,9,8,10,12,16,24,22,21,23,17,18,19,25,20,26,27,28/E:(21,22,23)/F:m/E:m/CRV:28.6/rA:48cCCCCCCCCCCCCCCCNO-OOOOOOOOOSSHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;;s8;s8;s9;s10;;s5s7;s11;w7;;;;s11s12;s8;s9;s10;s15;s6s13;s16;s7s12;s17d18d19s26;s1;s2;s3;s4;s8;s9;s10;s11;s12;s13;s13;s13;s14;s14;s15;s15;s21;s22;s23;s24;/rC:.9678,6.7957,0;.6262,5.8558,0;1.9582,6.9678,0;2.2552,5.2584,0;1.2649,5.0863,0;2.6069,6.2,0;.5734,3.2096,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;3.9365,7.31,0;.9192,4.1479,0;-2.5903,1.1954,0;-.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;3.5922,6.3712,0;-1.0518,3.8084,0;1.2132,2.441,0;-2.0373,3.6386,0;.6468,7.179,0;.1336,5.7702,0;2.129,7.4377,0;2.5745,4.8736,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.0404,1.9719,0;1.3597,1.4149,0;3.4671,7.4822,0;4.4059,7.1379,0;4.1087,7.7795,0;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;

Duplicates ChEBI5409

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/ChEBI5409.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/ChEBI5409.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/ChEBI5409.sdf

Formula	C₁₅H₂₀NO₁₀S₂
MW	438.44
InChIKey	RYDIUEJGEAUJAI-DXVAFICJNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	49
Number_Heavy_Atoms	28
Number_Rings	2
Number_Bonds	50
Rotat_Bonds	13
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	11
HB_Donor	5
HB_Acceptor	7
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	9
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	11
Lipinski_Violations	1
XLogP3	0
XLogP	-0.72
logP	-0.0155
PSA	209.02
MR	98.064
ABS	0.11
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-402.90362
PM7_Total_Energy_ev	-5605.49155
PM7_Electronic_Energy_ev	-46924.83533
PM7_Dipole_Debye	12.6824
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-6.031
PM7_LUMO_Energy_ev	2.234
PM7_COSMO_Area_square_ang	350.2
PM7_COSMO_Volue_cubic_ang	456.45
PM7_Electron_Affinity_ev	-2.234
PM7_Ionization_Energy_ev	6.031
PM7_Energy_Gap_ev	8.265
PM7_Global_Hardness_ev	4.1325
PM7_Global_Softness_ev	0.24198427102238354
PM7_Chemical_Potential_ev	-1.8985
PM7_Electronigativity_ev	1.8985
PM7_Back_Donation_Energy_ev	-1.033125
PM7_Electrophilicity_ev	0.4360922262552934
OPENEYE_Name	[(~{Z})-[2-(3-methoxyphenyl)-1-[(2~{S},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]sulfanyl-ethylidene]amino] sulfate
SMILES	c1cc(cc(c1)OC)CC(=NOS(=O)(=O)[O-])SC2C(C(C(C(O2)CO)O)O)O
Canonical_SMILES	OC[C@H]1O[C@@H](S/C(=NOS(=O)(=O)O)/Cc2cccc(c2)OC)[C@@H]([C@H]([C@@H]1O)O)O
InChI	1/C15H21NO10S2/c1-24-9-4-2-3-8(5-9)6-11(16-26-28(21,22)23)27-15-14(20)13(19)12(18)10(7-17)25-15/h2-5,10,12-15,17-20H,6-7H2,1H3,(H,21,22,23)/p-1/fC15H20NO10S2/q-1
InChI_3D	1S/C15H21NO10S2/c1-24-9-4-2-3-8(5-9)6-11(16-26-28(21,22)23)27-15-14(20)13(19)12(18)10(7-17)25-15/h2-5,10,12-15,17-20H,6-7H2,1H3,(H,21,22,23)/b16-11-/t10-,12-,13+,14-,15+/m1/s1
AuxInfo	1/1/N:13,1,2,3,4,14,15,5,6,11,7,9,8,10,12,16,24,22,21,23,17,18,19,25,20,26,27,28/E:(21,22,23)/F:m/E:m/CRV:28.6/rA:48cCCCCCCCCCCCCCCCNO-OOOOOOOOOSSHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;;s8;s8;s9;s10;;s5s7;s11;w7;;;;s11s12;s8;s9;s10;s15;s6s13;s16;s7s12;s17d18d19s26;s1;s2;s3;s4;s8;s9;s10;s11;s12;s13;s13;s13;s14;s14;s15;s15;s21;s22;s23;s24;/rC:.9678,6.7957,0;.6262,5.8558,0;1.9582,6.9678,0;2.2552,5.2584,0;1.2649,5.0863,0;2.6069,6.2,0;.5734,3.2096,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;3.9365,7.31,0;.9192,4.1479,0;-2.5903,1.1954,0;-.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;3.5922,6.3712,0;-1.0518,3.8084,0;1.2132,2.441,0;-2.0373,3.6386,0;.6468,7.179,0;.1336,5.7702,0;2.129,7.4377,0;2.5745,4.8736,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.0404,1.9719,0;1.3597,1.4149,0;3.4671,7.4822,0;4.4059,7.1379,0;4.1087,7.7795,0;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;
Duplicates	ChEBI5409
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/ChEBI5409.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/ChEBI5409.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/ChEBI5409.sdf