CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180492 (96315)

Formula C₃₆H₆₁N₃O₂₆

MW 951.88

InChIKey JZLBUVTUAPMXMU-LHJOIZJHNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 126

Number_Heavy_Atoms 65

Number_Rings 5

Number_Bonds 130

Rotat_Bonds 33

Unbranched_Chain 2

Chiral_Centers 25

ONatoms 29

HB_Donor 17

HB_Acceptor 17

OpenEye_HB_Donors 17

OpenEye_HB_Acceptors 26

Lipinski_HB_Donors 17

Lipinski_HB_Acceptors 29

Lipinski_Violations 3

XLogP3 0

XLogP -10.26

logP -10.3205

PSA 453.59

MR 199.631

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -1105.70496

PM7_Total_Energy_ev -13481.28966

PM7_Electronic_Energy_ev -172342.3456

PM7_Dipole_Debye 7.11292

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.473

PM7_LUMO_Energy_ev 0.396

PM7_COSMO_Area_square_ang 798.07

PM7_COSMO_Volue_cubic_ang 1055.19

PM7_Electron_Affinity_ev -0.396

PM7_Ionization_Energy_ev 9.473

PM7_Energy_Gap_ev 9.869

PM7_Global_Hardness_ev 4.9345

PM7_Global_Softness_ev 0.2026547775863816

PM7_Chemical_Potential_ev -4.5385

PM7_Electronigativity_ev 4.5385

PM7_Back_Donation_Energy_ev -1.233625

PM7_Electrophilicity_ev 2.087139755800993

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

SMILES C(=O)(C)NC1C(C(C(OC1O)CO)OC2C(C(C(C(O2)CO)OC3C(C(C(C(O3)CO)O)OC4C(C(C(C(O4)CO)O)O)OC5C(C(C(C(O5)CO)O)O)NC(=O)C)O)O)NC(=O)C)O

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

InChI 1/C36H61N3O26/c1-9(45)37-17-24(52)28(15(7-43)57-32(17)56)62-34-19(39-11(3)47)25(53)29(16(8-44)61-34)63-35-27(55)30(22(50)14(6-42)59-35)64-36-31(26(54)21(49)13(5-41)60-36)65-33-18(38-10(2)46)23(51)20(48)12(4-40)58-33/h12-36,40-44,48-56H,4-8H2,1-3H3,(H,37,45)(H,38,46)(H,39,47)/f/h37-39H

InChI_3D 1S/C36H61N3O26/c1-9(45)37-17-24(52)28(15(7-43)57-32(17)56)62-34-19(39-11(3)47)25(53)29(16(8-44)61-34)63-35-27(55)30(22(50)14(6-42)59-35)64-36-31(26(54)21(49)13(5-41)60-36)65-33-18(38-10(2)46)23(51)20(48)12(4-40)58-33/h12-36,40-44,48-56H,4-8H2,1-3H3,(H,37,45)(H,38,46)(H,39,47)/t12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26+,27+,28-,29-,30+,31+,32-,33+,34+,35+,36-/m1/s1

AuxInfo 1/1/N:29,30,31,32,33,34,35,36,1,2,3,19,20,21,22,23,4,5,6,12,13,14,8,7,9,10,17,15,16,11,18,24,25,26,27,28,37,38,39,57,58,59,60,61,40,41,42,52,53,54,49,48,50,51,55,56,46,43,44,45,47,63,64,62,65/F:m/rA:126cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOOOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s4;s5;s6;;;s8;s10;s11;s7;s9;s11;s10;s12;s13;s14;s15;s16;s4;s5;s6;s17;s18;s1;s2;s3;s19;s20;s21;s22;s23;s1s4;s2s5;s3s6;d1;d2;d3;s19s25;s21s27;s20s28;s22s24;s23s26;s7;s8;s9;s10;s12;s13;s14;s17;s24;s32;s33;s34;s35;s36;s11s28;s15s26;s16s27;s18s25;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s38;s39;s48;s49;s50;s51;s52;s53;s54;s55;s56;s57;s58;s59;s60;s61;/rC:-2.4473,-1.3237,0;14.9803,-.2698,0;2.8763,-2.5729,0;-.8675,.4975,0;12.8752,.9055,0;2.8345,-.1623,0;;13.7428,1.4029,0;3.7005,-.6623,0;10.7919,-2.8711,0;8.1756,.7528,0;13.7515,2.4029,0;9.9259,-3.3711,0;7.8436,1.6961,0;.8675,.4975,0;4.5695,-.1674,0;7.529,-.0101,0;10.7978,-1.8711,0;12.884,2.9106,0;9.0568,-2.8659,0;6.8551,1.8784,0;.8675,1.5027,0;4.5724,.8378,0;-.8675,1.5027,0;12.0077,1.4132,0;2.8375,.8429,0;6.5404,.1722,0;9.9287,-1.3659,0;-3.0916,-.5589,0;15.6201,-1.0383,0;2.5334,-3.5122,0;11.7723,4.2621,0;8.4567,-4.5098,0;7.4697,3.517,0;1.4725,3.1448,0;4.9209,1.7751,0;-1.4629,-1.1481,0;13.9948,-.4395,0;2.2343,-1.8062,0;-2.7875,-2.264,0;15.326,.6686,0;3.8613,-2.4002,0;12.0076,2.4183,0;6.1985,1.1174,0;9.0538,-1.8608,0;0,2.0104,0;3.7064,1.348,0;.642,-.7667,0;15.4682,1.695,0;4.8202,-2.0073,0;11.7774,-2.7013,0;14.3613,4.0432,0;11.0494,-4.7128,0;9.5699,1.9832,0;6.9192,-1.6504,0;-2.5903,1.1954,0;11.137,5.0344,0;8.1138,-5.4492,0;7.821,4.4533,0;1.8182,4.0831,0;5.2694,2.7124,0;9.2912,-.5955,0;1.8525,.6702,0;5.555,.0024,0;11.4027,-.229,0;-1.36,.5838,0;12.552,.524,0;2.3423,-.0745,0;-.321,-.3833,0;13.9115,.9322,0;3.3784,-1.0447,0;10.962,-3.3413,0;8.6108,.999,0;14.2432,2.3122,0;9.6037,-3.7535,0;7.848,2.1961,0;1.0376,.0273,0;4.7382,-.6381,0;7.9605,-.2626,0;11.2897,-1.9603,0;13.2083,3.2911,0;8.5643,-2.7796,0;6.4251,2.1335,0;1.3597,1.4149,0;5.0644,.7486,0;-1.0404,1.9719,0;11.5154,1.5009,0;2.666,1.3126,0;6.5375,-.3278,0;10.252,-.9845,0;-3.474,-.881,0;-2.7092,-.2367,0;-3.4137,-.1765,0;16.0044,-.7184,0;15.2358,-1.3582,0;15.94,-1.4226,0;3.0031,-3.6837,0;2.0637,-3.3407,0;2.3619,-3.9819,0;11.3861,3.9445,0;12.1584,4.5798,0;8.9264,-4.6813,0;7.987,-4.3383,0;7.9379,3.3414,0;7.0016,3.6926,0;1.0033,3.3177,0;1.9417,2.9719,0;4.4522,1.9494,0;5.3896,1.6009,0;-1.1407,-1.5305,0;13.822,-.9087,0;1.7418,-1.8925,0;.4706,-1.2363,0;15.6424,2.1637,0;5.3129,-1.9224,0;12.0973,-3.0856,0;14.8543,4.1267,0;10.8779,-5.1824,0;9.7455,2.4513,0;7.2379,-2.0356,0;-2.9125,1.5778,0;10.6438,4.9525,0;8.4348,-5.8325,0;8.3142,4.5352,0;1.4983,4.4674,0;4.9506,3.0977,0;

Duplicates ChEBI180492

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180492.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180492.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180492.sdf

Formula	C₃₆H₆₁N₃O₂₆
MW	951.88
InChIKey	JZLBUVTUAPMXMU-LHJOIZJHNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	126
Number_Heavy_Atoms	65
Number_Rings	5
Number_Bonds	130
Rotat_Bonds	33
Unbranched_Chain	2
Chiral_Centers	25
ONatoms	29
HB_Donor	17
HB_Acceptor	17
OpenEye_HB_Donors	17
OpenEye_HB_Acceptors	26
Lipinski_HB_Donors	17
Lipinski_HB_Acceptors	29
Lipinski_Violations	3
XLogP3	0
XLogP	-10.26
logP	-10.3205
PSA	453.59
MR	199.631
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-1105.70496
PM7_Total_Energy_ev	-13481.28966
PM7_Electronic_Energy_ev	-172342.3456
PM7_Dipole_Debye	7.11292
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.473
PM7_LUMO_Energy_ev	0.396
PM7_COSMO_Area_square_ang	798.07
PM7_COSMO_Volue_cubic_ang	1055.19
PM7_Electron_Affinity_ev	-0.396
PM7_Ionization_Energy_ev	9.473
PM7_Energy_Gap_ev	9.869
PM7_Global_Hardness_ev	4.9345
PM7_Global_Softness_ev	0.2026547775863816
PM7_Chemical_Potential_ev	-4.5385
PM7_Electronigativity_ev	4.5385
PM7_Back_Donation_Energy_ev	-1.233625
PM7_Electrophilicity_ev	2.087139755800993
OPENEYE_Name	~{N}-[(2~{R},3~{R},4~{R},5~{S},6~{R})-5-[(2~{S},3~{R},4~{R},5~{S},6~{R})-3-acetamido-5-[(2~{S},3~{S},4~{S},5~{R},6~{R})-4-[(2~{R},3~{S},4~{S},5~{S},6~{R})-3-[(2~{S},3~{R},4~{R},5~{S},6~{R})-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-2,4-dihydroxy-6-(hydroxymethyl)tetrahydropyran-3-yl]acetamide
SMILES	C(=O)(C)NC1C(C(C(OC1O)CO)OC2C(C(C(C(O2)CO)OC3C(C(C(C(O3)CO)O)OC4C(C(C(C(O4)CO)O)O)OC5C(C(C(C(O5)CO)O)O)NC(=O)C)O)O)NC(=O)C)O
Canonical_SMILES	OC[C@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@H]([C@@H]([C@H]2O)NC(=O)C)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)O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1NC(=O)C)O)O)O)O)O
InChI	1/C36H61N3O26/c1-9(45)37-17-24(52)28(15(7-43)57-32(17)56)62-34-19(39-11(3)47)25(53)29(16(8-44)61-34)63-35-27(55)30(22(50)14(6-42)59-35)64-36-31(26(54)21(49)13(5-41)60-36)65-33-18(38-10(2)46)23(51)20(48)12(4-40)58-33/h12-36,40-44,48-56H,4-8H2,1-3H3,(H,37,45)(H,38,46)(H,39,47)/f/h37-39H
InChI_3D	1S/C36H61N3O26/c1-9(45)37-17-24(52)28(15(7-43)57-32(17)56)62-34-19(39-11(3)47)25(53)29(16(8-44)61-34)63-35-27(55)30(22(50)14(6-42)59-35)64-36-31(26(54)21(49)13(5-41)60-36)65-33-18(38-10(2)46)23(51)20(48)12(4-40)58-33/h12-36,40-44,48-56H,4-8H2,1-3H3,(H,37,45)(H,38,46)(H,39,47)/t12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26+,27+,28-,29-,30+,31+,32-,33+,34+,35+,36-/m1/s1
AuxInfo	1/1/N:29,30,31,32,33,34,35,36,1,2,3,19,20,21,22,23,4,5,6,12,13,14,8,7,9,10,17,15,16,11,18,24,25,26,27,28,37,38,39,57,58,59,60,61,40,41,42,52,53,54,49,48,50,51,55,56,46,43,44,45,47,63,64,62,65/F:m/rA:126cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOOOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s4;s5;s6;;;s8;s10;s11;s7;s9;s11;s10;s12;s13;s14;s15;s16;s4;s5;s6;s17;s18;s1;s2;s3;s19;s20;s21;s22;s23;s1s4;s2s5;s3s6;d1;d2;d3;s19s25;s21s27;s20s28;s22s24;s23s26;s7;s8;s9;s10;s12;s13;s14;s17;s24;s32;s33;s34;s35;s36;s11s28;s15s26;s16s27;s18s25;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s38;s39;s48;s49;s50;s51;s52;s53;s54;s55;s56;s57;s58;s59;s60;s61;/rC:-2.4473,-1.3237,0;14.9803,-.2698,0;2.8763,-2.5729,0;-.8675,.4975,0;12.8752,.9055,0;2.8345,-.1623,0;;13.7428,1.4029,0;3.7005,-.6623,0;10.7919,-2.8711,0;8.1756,.7528,0;13.7515,2.4029,0;9.9259,-3.3711,0;7.8436,1.6961,0;.8675,.4975,0;4.5695,-.1674,0;7.529,-.0101,0;10.7978,-1.8711,0;12.884,2.9106,0;9.0568,-2.8659,0;6.8551,1.8784,0;.8675,1.5027,0;4.5724,.8378,0;-.8675,1.5027,0;12.0077,1.4132,0;2.8375,.8429,0;6.5404,.1722,0;9.9287,-1.3659,0;-3.0916,-.5589,0;15.6201,-1.0383,0;2.5334,-3.5122,0;11.7723,4.2621,0;8.4567,-4.5098,0;7.4697,3.517,0;1.4725,3.1448,0;4.9209,1.7751,0;-1.4629,-1.1481,0;13.9948,-.4395,0;2.2343,-1.8062,0;-2.7875,-2.264,0;15.326,.6686,0;3.8613,-2.4002,0;12.0076,2.4183,0;6.1985,1.1174,0;9.0538,-1.8608,0;0,2.0104,0;3.7064,1.348,0;.642,-.7667,0;15.4682,1.695,0;4.8202,-2.0073,0;11.7774,-2.7013,0;14.3613,4.0432,0;11.0494,-4.7128,0;9.5699,1.9832,0;6.9192,-1.6504,0;-2.5903,1.1954,0;11.137,5.0344,0;8.1138,-5.4492,0;7.821,4.4533,0;1.8182,4.0831,0;5.2694,2.7124,0;9.2912,-.5955,0;1.8525,.6702,0;5.555,.0024,0;11.4027,-.229,0;-1.36,.5838,0;12.552,.524,0;2.3423,-.0745,0;-.321,-.3833,0;13.9115,.9322,0;3.3784,-1.0447,0;10.962,-3.3413,0;8.6108,.999,0;14.2432,2.3122,0;9.6037,-3.7535,0;7.848,2.1961,0;1.0376,.0273,0;4.7382,-.6381,0;7.9605,-.2626,0;11.2897,-1.9603,0;13.2083,3.2911,0;8.5643,-2.7796,0;6.4251,2.1335,0;1.3597,1.4149,0;5.0644,.7486,0;-1.0404,1.9719,0;11.5154,1.5009,0;2.666,1.3126,0;6.5375,-.3278,0;10.252,-.9845,0;-3.474,-.881,0;-2.7092,-.2367,0;-3.4137,-.1765,0;16.0044,-.7184,0;15.2358,-1.3582,0;15.94,-1.4226,0;3.0031,-3.6837,0;2.0637,-3.3407,0;2.3619,-3.9819,0;11.3861,3.9445,0;12.1584,4.5798,0;8.9264,-4.6813,0;7.987,-4.3383,0;7.9379,3.3414,0;7.0016,3.6926,0;1.0033,3.3177,0;1.9417,2.9719,0;4.4522,1.9494,0;5.3896,1.6009,0;-1.1407,-1.5305,0;13.822,-.9087,0;1.7418,-1.8925,0;.4706,-1.2363,0;15.6424,2.1637,0;5.3129,-1.9224,0;12.0973,-3.0856,0;14.8543,4.1267,0;10.8779,-5.1824,0;9.7455,2.4513,0;7.2379,-2.0356,0;-2.9125,1.5778,0;10.6438,4.9525,0;8.4348,-5.8325,0;8.3142,4.5352,0;1.4983,4.4674,0;4.9506,3.0977,0;
Duplicates	ChEBI180492
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180492.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180492.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180492.sdf