CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184118 (98844)

Formula C₂₈H₄₈N₂O₂₄S

MW 828.75

InChIKey WCSZTUWAFANDSO-CNJFJGPENA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 103

Number_Heavy_Atoms 55

Number_Rings 4

Number_Bonds 106

Rotat_Bonds 28

Unbranched_Chain 2

Chiral_Centers 20

ONatoms 26

HB_Donor 14

HB_Acceptor 16

OpenEye_HB_Donors 14

OpenEye_HB_Acceptors 22

Lipinski_HB_Donors 14

Lipinski_HB_Acceptors 26

Lipinski_Violations 3

XLogP3 0

XLogP -9.9

logP -7.7715

PSA 417.32

MR 166.253

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -1006.95266

PM7_Total_Energy_ev -11722.84733

PM7_Electronic_Energy_ev -134339.92302

PM7_Dipole_Debye 3.19881

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.298

PM7_LUMO_Energy_ev -0.729

PM7_COSMO_Area_square_ang 687.24

PM7_COSMO_Volue_cubic_ang 892.92

PM7_Electron_Affinity_ev 0.729

PM7_Ionization_Energy_ev 9.298

PM7_Energy_Gap_ev 8.569

PM7_Global_Hardness_ev 4.2845

PM7_Global_Softness_ev 0.2333994631812347

PM7_Chemical_Potential_ev -5.0135

PM7_Electronigativity_ev 5.0135

PM7_Back_Donation_Energy_ev -1.071125

PM7_Electrophilicity_ev 2.9332690220562494

OPENEYE_Name [(2~{R},3~{R},4~{R},5~{R},6~{S})-6-[(2~{R},3~{S},4~{R},5~{R},6~{S})-5-acetamido-6-[(2~{S},3~{R},4~{S},5~{S},6~{R})-2-[(2~{R},3~{S},4~{R},5~{R},6~{R})-5-acetamido-4,6-dihydroxy-2-(hydroxymethyl)tetrahydropyran-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-4-yl]oxy-4-hydroxy-2-(hydroxymethyl)tetrahydropyran-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)tetrahydropyran-3-yl] hydrogen sulfate

SMILES C(=O)(C)NC1C(C(C(OC1O)CO)OC2C(C(C(C(O2)CO)O)OC3C(C(C(C(O3)CO)OC4C(C(C(C(O4)CO)OS(=O)(=O)O)O)O)O)NC(=O)C)O)O

Canonical_SMILES OC[C@H]1O[C@@H](O[C@H]2[C@@H](O)[C@@H](CO)O[C@H]([C@@H]2O)O[C@@H]2[C@@H](CO)O[C@H]([C@@H]([C@H]2O)NC(=O)C)O)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)OS(=O)(=O)O)O)NC(=O)C

InChI 1/C28H48N2O24S/c1-7(35)29-13-16(38)21(10(4-32)47-25(13)43)52-28-20(42)24(15(37)9(3-31)48-28)53-26-14(30-8(2)36)17(39)22(11(5-33)49-26)51-27-19(41)18(40)23(12(6-34)50-27)54-55(44,45)46/h9-28,31-34,37-43H,3-6H2,1-2H3,(H,29,35)(H,30,36)(H,44,45,46)/f/h29-30,44H

InChI_3D 1S/C28H48N2O24S/c1-7(35)29-13-16(38)21(10(4-32)47-25(13)43)52-28-20(42)24(15(37)9(3-31)48-28)53-26-14(30-8(2)36)17(39)22(11(5-33)49-26)51-27-19(41)18(40)23(12(6-34)50-27)54-55(44,45)46/h9-28,31-34,37-43H,3-6H2,1-2H3,(H,29,35)(H,30,36)(H,44,45,46)/t9-,10-,11-,12-,13-,14-,15+,16-,17-,18-,19-,20-,21-,22-,23+,24+,25-,26+,27+,28+/m1/s1

AuxInfo 1/1/N:23,24,25,26,27,28,1,2,15,16,17,18,3,4,9,5,6,7,13,14,10,11,12,8,19,20,21,22,29,30,46,47,48,49,31,32,42,39,40,41,43,44,45,33,34,50,36,35,37,38,53,52,51,54,55/E:(44,45,46)/F:23,24,25,26,27,28,1,2,15,16,17,18,3,4,9,5,6,7,13,14,10,11,12,8,19,20,21,22,29,30,46,47,48,49,31,32,42,39,40,41,43,44,45,50,33,34,36,35,37,38,53,52,51,54,55/E:(45,46)/CRV:55.6/rA:103cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOOOOOOOOOOOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4;;;s8;s5;s6;s7;s7;s8;s9;s10;s11;s12;s3;s4;s13;s14;s1;s2;s15;s16;s17;s18;s1s3;s2s4;d1;d2;;;s15s22;s16s19;s17s20;s18s21;s5;s6;s7;s9;s13;s14;s19;s25;s26;s27;s28;;s8s20;s10s22;s11s21;s12;d33d34s50s54;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s30;s39;s40;s41;s42;s43;s44;s45;s46;s47;s48;s49;s50;/rC:-2.4473,-1.3237,0;9.4843,2.6036,0;-.8675,.4975,0;7.3723,3.7664,0;;8.2369,4.2689,0;10.0457,9.3575,0;5.3113,.9776,0;5.3172,-.0224,0;.8675,.4975,0;8.2398,5.269,0;10.9147,8.8626,0;9.1797,8.8574,0;4.4452,1.4776,0;4.4481,-.5276,0;.8675,1.5027,0;7.3692,5.7715,0;10.9178,7.8574,0;-.8675,1.5027,0;6.5018,4.2689,0;9.1828,7.8522,0;3.5762,.9724,0;-3.0916,-.5589,0;10.1286,1.8388,0;3.3325,-1.8759,0;1.4725,3.1448,0;6.2496,7.1165,0;11.5277,6.2172,0;-1.4629,-1.1481,0;8.4999,2.428,0;-2.7875,-2.264,0;9.8245,3.544,0;10.9012,11.7888,0;12.7839,11.114,0;3.5732,-.0327,0;0,2.0104,0;6.4958,5.2741,0;10.0518,7.3471,0;1.1236,-1.3417,0;9.9606,4.5712,0;8.9181,10.6958,0;7.0391,.2899,0;7.457,8.55,0;3.3177,2.8159,0;-2.5903,1.1954,0;2.695,-2.6463,0;1.8182,4.0831,0;5.6098,7.885,0;11.8762,5.2799,0;12.1799,12.3928,0;5.9065,2.6233,0;2.5912,.7997,0;8.8399,6.9129,0;11.5052,10.51,0;11.8425,11.4514,0;-1.36,.5838,0;7.0513,3.383,0;-.321,-.3833,0;8.4084,3.7993,0;10.3656,9.7418,0;5.804,.8927,0;5.49,-.4915,0;1.0376,.0273,0;8.732,5.1812,0;11.4075,8.7778,0;9.0082,9.3271,0;4.7662,1.8609,0;4.7714,-.909,0;1.3597,1.4149,0;7.6914,6.1539,0;11.4097,7.9467,0;-1.0404,1.9719,0;6.009,4.3538,0;8.6903,7.9385,0;3.4047,1.4421,0;-3.474,-.881,0;-2.7092,-.2367,0;-3.4137,-.1765,0;10.511,2.161,0;9.7462,1.5167,0;10.4508,1.4564,0;3.7178,-2.1946,0;2.9473,-1.5571,0;1.0033,3.3177,0;1.9417,2.9719,0;5.8653,6.7966,0;6.6339,7.4364,0;11.9963,6.3914,0;11.059,6.0429,0;-1.1407,-1.5305,0;8.3298,1.9578,0;.9521,-1.8113,0;10.1321,5.0409,0;9.0882,11.166,0;7.3623,-.0915,0;7.1348,8.9324,0;3.4877,3.2861,0;-2.9125,1.5778,0;2.8693,-3.115,0;1.4983,4.4674,0;5.1171,7.8001,0;12.3692,5.1965,0;11.8566,12.7742,0;

Duplicates ChEBI184118

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184118.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184118.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184118.sdf

Formula	C₂₈H₄₈N₂O₂₄S
MW	828.75
InChIKey	WCSZTUWAFANDSO-CNJFJGPENA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	103
Number_Heavy_Atoms	55
Number_Rings	4
Number_Bonds	106
Rotat_Bonds	28
Unbranched_Chain	2
Chiral_Centers	20
ONatoms	26
HB_Donor	14
HB_Acceptor	16
OpenEye_HB_Donors	14
OpenEye_HB_Acceptors	22
Lipinski_HB_Donors	14
Lipinski_HB_Acceptors	26
Lipinski_Violations	3
XLogP3	0
XLogP	-9.9
logP	-7.7715
PSA	417.32
MR	166.253
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-1006.95266
PM7_Total_Energy_ev	-11722.84733
PM7_Electronic_Energy_ev	-134339.92302
PM7_Dipole_Debye	3.19881
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.298
PM7_LUMO_Energy_ev	-0.729
PM7_COSMO_Area_square_ang	687.24
PM7_COSMO_Volue_cubic_ang	892.92
PM7_Electron_Affinity_ev	0.729
PM7_Ionization_Energy_ev	9.298
PM7_Energy_Gap_ev	8.569
PM7_Global_Hardness_ev	4.2845
PM7_Global_Softness_ev	0.2333994631812347
PM7_Chemical_Potential_ev	-5.0135
PM7_Electronigativity_ev	5.0135
PM7_Back_Donation_Energy_ev	-1.071125
PM7_Electrophilicity_ev	2.9332690220562494
OPENEYE_Name	[(2~{R},3~{R},4~{R},5~{R},6~{S})-6-[(2~{R},3~{S},4~{R},5~{R},6~{S})-5-acetamido-6-[(2~{S},3~{R},4~{S},5~{S},6~{R})-2-[(2~{R},3~{S},4~{R},5~{R},6~{R})-5-acetamido-4,6-dihydroxy-2-(hydroxymethyl)tetrahydropyran-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-4-yl]oxy-4-hydroxy-2-(hydroxymethyl)tetrahydropyran-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)tetrahydropyran-3-yl] hydrogen sulfate
SMILES	C(=O)(C)NC1C(C(C(OC1O)CO)OC2C(C(C(C(O2)CO)O)OC3C(C(C(C(O3)CO)OC4C(C(C(C(O4)CO)OS(=O)(=O)O)O)O)O)NC(=O)C)O)O
Canonical_SMILES	OC[C@H]1O[C@@H](O[C@H]2[C@@H](O)[C@@H](CO)O[C@H]([C@@H]2O)O[C@@H]2[C@@H](CO)O[C@H]([C@@H]([C@H]2O)NC(=O)C)O)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)OS(=O)(=O)O)O)NC(=O)C
InChI	1/C28H48N2O24S/c1-7(35)29-13-16(38)21(10(4-32)47-25(13)43)52-28-20(42)24(15(37)9(3-31)48-28)53-26-14(30-8(2)36)17(39)22(11(5-33)49-26)51-27-19(41)18(40)23(12(6-34)50-27)54-55(44,45)46/h9-28,31-34,37-43H,3-6H2,1-2H3,(H,29,35)(H,30,36)(H,44,45,46)/f/h29-30,44H
InChI_3D	1S/C28H48N2O24S/c1-7(35)29-13-16(38)21(10(4-32)47-25(13)43)52-28-20(42)24(15(37)9(3-31)48-28)53-26-14(30-8(2)36)17(39)22(11(5-33)49-26)51-27-19(41)18(40)23(12(6-34)50-27)54-55(44,45)46/h9-28,31-34,37-43H,3-6H2,1-2H3,(H,29,35)(H,30,36)(H,44,45,46)/t9-,10-,11-,12-,13-,14-,15+,16-,17-,18-,19-,20-,21-,22-,23+,24+,25-,26+,27+,28+/m1/s1
AuxInfo	1/1/N:23,24,25,26,27,28,1,2,15,16,17,18,3,4,9,5,6,7,13,14,10,11,12,8,19,20,21,22,29,30,46,47,48,49,31,32,42,39,40,41,43,44,45,33,34,50,36,35,37,38,53,52,51,54,55/E:(44,45,46)/F:23,24,25,26,27,28,1,2,15,16,17,18,3,4,9,5,6,7,13,14,10,11,12,8,19,20,21,22,29,30,46,47,48,49,31,32,42,39,40,41,43,44,45,50,33,34,36,35,37,38,53,52,51,54,55/E:(45,46)/CRV:55.6/rA:103cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOOOOOOOOOOOOOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4;;;s8;s5;s6;s7;s7;s8;s9;s10;s11;s12;s3;s4;s13;s14;s1;s2;s15;s16;s17;s18;s1s3;s2s4;d1;d2;;;s15s22;s16s19;s17s20;s18s21;s5;s6;s7;s9;s13;s14;s19;s25;s26;s27;s28;;s8s20;s10s22;s11s21;s12;d33d34s50s54;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s30;s39;s40;s41;s42;s43;s44;s45;s46;s47;s48;s49;s50;/rC:-2.4473,-1.3237,0;9.4843,2.6036,0;-.8675,.4975,0;7.3723,3.7664,0;;8.2369,4.2689,0;10.0457,9.3575,0;5.3113,.9776,0;5.3172,-.0224,0;.8675,.4975,0;8.2398,5.269,0;10.9147,8.8626,0;9.1797,8.8574,0;4.4452,1.4776,0;4.4481,-.5276,0;.8675,1.5027,0;7.3692,5.7715,0;10.9178,7.8574,0;-.8675,1.5027,0;6.5018,4.2689,0;9.1828,7.8522,0;3.5762,.9724,0;-3.0916,-.5589,0;10.1286,1.8388,0;3.3325,-1.8759,0;1.4725,3.1448,0;6.2496,7.1165,0;11.5277,6.2172,0;-1.4629,-1.1481,0;8.4999,2.428,0;-2.7875,-2.264,0;9.8245,3.544,0;10.9012,11.7888,0;12.7839,11.114,0;3.5732,-.0327,0;0,2.0104,0;6.4958,5.2741,0;10.0518,7.3471,0;1.1236,-1.3417,0;9.9606,4.5712,0;8.9181,10.6958,0;7.0391,.2899,0;7.457,8.55,0;3.3177,2.8159,0;-2.5903,1.1954,0;2.695,-2.6463,0;1.8182,4.0831,0;5.6098,7.885,0;11.8762,5.2799,0;12.1799,12.3928,0;5.9065,2.6233,0;2.5912,.7997,0;8.8399,6.9129,0;11.5052,10.51,0;11.8425,11.4514,0;-1.36,.5838,0;7.0513,3.383,0;-.321,-.3833,0;8.4084,3.7993,0;10.3656,9.7418,0;5.804,.8927,0;5.49,-.4915,0;1.0376,.0273,0;8.732,5.1812,0;11.4075,8.7778,0;9.0082,9.3271,0;4.7662,1.8609,0;4.7714,-.909,0;1.3597,1.4149,0;7.6914,6.1539,0;11.4097,7.9467,0;-1.0404,1.9719,0;6.009,4.3538,0;8.6903,7.9385,0;3.4047,1.4421,0;-3.474,-.881,0;-2.7092,-.2367,0;-3.4137,-.1765,0;10.511,2.161,0;9.7462,1.5167,0;10.4508,1.4564,0;3.7178,-2.1946,0;2.9473,-1.5571,0;1.0033,3.3177,0;1.9417,2.9719,0;5.8653,6.7966,0;6.6339,7.4364,0;11.9963,6.3914,0;11.059,6.0429,0;-1.1407,-1.5305,0;8.3298,1.9578,0;.9521,-1.8113,0;10.1321,5.0409,0;9.0882,11.166,0;7.3623,-.0915,0;7.1348,8.9324,0;3.4877,3.2861,0;-2.9125,1.5778,0;2.8693,-3.115,0;1.4983,4.4674,0;5.1171,7.8001,0;12.3692,5.1965,0;11.8566,12.7742,0;
Duplicates	ChEBI184118
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184118.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184118.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184118.sdf