CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189834 (103971)

Formula C₂₈H₄₈N₂O₂₀

MW 732.69

InChIKey ICXAZJGUPRSNAC-CYSPOYASNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 98

Number_Heavy_Atoms 50

Number_Rings 4

Number_Bonds 101

Rotat_Bonds 24

Unbranched_Chain 2

Chiral_Centers 20

ONatoms 22

HB_Donor 13

HB_Acceptor 13

OpenEye_HB_Donors 13

OpenEye_HB_Acceptors 20

Lipinski_HB_Donors 13

Lipinski_HB_Acceptors 22

Lipinski_Violations 3

XLogP3 0

XLogP -7.6

logP -7.6518

PSA 345.34

MR 154.632

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -859.41109

PM7_Total_Energy_ev -10365.35927

PM7_Electronic_Energy_ev -123048.32247

PM7_Dipole_Debye 8.75573

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.831

PM7_LUMO_Energy_ev 0.417

PM7_COSMO_Area_square_ang 589.18

PM7_COSMO_Volue_cubic_ang 806.98

PM7_Electron_Affinity_ev -0.417

PM7_Ionization_Energy_ev 9.831

PM7_Energy_Gap_ev 10.248

PM7_Global_Hardness_ev 5.124

PM7_Global_Softness_ev 0.195160031225605

PM7_Chemical_Potential_ev -4.707

PM7_Electronigativity_ev 4.707

PM7_Back_Donation_Energy_ev -1.281

PM7_Electrophilicity_ev 2.1619680913348946

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-6-(hydroxymethyl)-5-[(2~{S},3~{S},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-4-[(2~{S},3~{S},4~{R},5~{S},6~{S})-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-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)O)O)OC4C(C(C(C(O4)C)O)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]([C@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@@H]1O)O)O)O[C@@H]1O[C@@H](C)[C@H]([C@H]([C@@H]1O)O)O)NC(=O)C

InChI 1/C28H48N2O20/c1-7-15(36)18(39)20(41)27(44-7)50-24-14(30-9(3)35)26(48-22-11(5-32)45-25(43)13(17(22)38)29-8(2)34)47-12(6-33)23(24)49-28-21(42)19(40)16(37)10(4-31)46-28/h7,10-28,31-33,36-43H,4-6H2,1-3H3,(H,29,34)(H,30,35)/f/h29-30H

InChI_3D 1S/C28H48N2O20/c1-7-15(36)18(39)20(41)27(44-7)50-24-14(30-9(3)35)26(48-22-11(5-32)45-25(43)13(17(22)38)29-8(2)34)47-12(6-33)23(24)49-28-21(42)19(40)16(37)10(4-31)46-28/h7,10-28,31-33,36-43H,4-6H2,1-3H3,(H,29,34)(H,30,35)/t7-,10+,11+,12+,13+,14+,15+,16+,17+,18+,19-,20-,21-,22+,23+,24+,25+,26-,27-,28-/m0/s1

AuxInfo 1/1/N:25,23,24,26,27,28,15,1,2,16,17,18,3,4,9,10,5,7,8,13,14,11,12,6,19,20,21,22,29,30,45,46,47,31,32,40,41,37,38,39,42,43,44,33,35,34,36,49,50,48/F:m/rA:98cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4;;;s7;s8;s5;s6;s7;s8;s9;s10;s11;s12;s3;s4;s13;s14;s1;s2;s15;s16;s17;s18;s1s3;s2s4;d1;d2;s15s21;s16s22;s17s19;s18s20;s5;s7;s8;s9;s10;s13;s14;s19;s26;s27;s28;s6s21;s11s20;s12s22;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;s25;s26;s26;s27;s27;s28;s28;s29;s30;s37;s38;s39;s40;s41;s42;s43;s44;s45;s46;s47;/rC:-2.4473,-1.3237,0;2.8763,-2.5729,0;-.8675,.4975,0;2.8345,-.1623,0;;3.7005,-.6623,0;6.3276,-4.2784,0;8.9147,.8802,0;5.4631,-4.781,0;8.5827,1.8235,0;.8675,.4975,0;4.5695,-.1674,0;6.3305,-3.2784,0;8.2681,.1173,0;4.5925,-4.2784,0;7.5942,2.0058,0;.8675,1.5027,0;4.5724,.8378,0;-.8675,1.5027,0;2.8375,.8429,0;5.46,-2.7759,0;7.2796,.2996,0;-3.0916,-.5589,0;2.5334,-3.5122,0;3.9973,-5.9241,0;8.2088,3.6443,0;1.4725,3.1448,0;5.1823,2.4781,0;-1.4629,-1.1481,0;2.2343,-1.8062,0;-2.7875,-2.264,0;3.8613,-2.4002,0;4.5866,-3.2733,0;6.9376,1.2448,0;0,2.0104,0;3.7064,1.348,0;.642,-.7667,0;8.0513,-3.9762,0;10.0303,-.4681,0;6.5906,-6.1194,0;10.309,2.1105,0;6.6734,-2.3391,0;7.9196,-.8201,0;-2.5903,1.1954,0;8.5601,4.5806,0;1.8182,4.0831,0;5.5307,3.4154,0;4.8202,-2.0073,0;1.8525,.6702,0;6.2941,.1298,0;-1.36,.5838,0;2.3423,-.0745,0;-.321,-.3833,0;3.3784,-1.0447,0;6.4991,-4.7481,0;9.3499,1.1263,0;5.1421,-5.1643,0;8.5871,2.3235,0;1.0376,.0273,0;4.7382,-.6381,0;6.8228,-3.3662,0;8.6996,-.1353,0;4.0998,-4.1936,0;7.1642,2.2609,0;1.3597,1.4149,0;5.0644,.7486,0;-1.0404,1.9719,0;2.666,1.3126,0;5.7821,-2.3935,0;7.2766,-.2004,0;-3.474,-.881,0;-2.7092,-.2367,0;-3.4137,-.1765,0;3.0031,-3.6837,0;2.0637,-3.3407,0;2.3619,-3.9819,0;4.4675,-6.0942,0;3.5271,-5.754,0;3.8272,-6.3943,0;8.677,3.4687,0;7.7407,3.8199,0;1.0033,3.3177,0;1.9417,2.9719,0;4.7136,2.6523,0;5.6509,2.3039,0;-1.1407,-1.5305,0;1.7418,-1.8925,0;.4706,-1.2363,0;8.3724,-4.3595,0;10.5233,-.3847,0;6.4205,-6.5895,0;10.4846,2.5787,0;7.1659,-2.2527,0;8.2384,-1.2053,0;-2.9125,1.5778,0;9.0533,4.6626,0;1.4983,4.4674,0;5.212,3.8007,0;

Duplicates ChEBI189834

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189834.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189834.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189834.sdf

Formula	C₂₈H₄₈N₂O₂₀
MW	732.69
InChIKey	ICXAZJGUPRSNAC-CYSPOYASNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	98
Number_Heavy_Atoms	50
Number_Rings	4
Number_Bonds	101
Rotat_Bonds	24
Unbranched_Chain	2
Chiral_Centers	20
ONatoms	22
HB_Donor	13
HB_Acceptor	13
OpenEye_HB_Donors	13
OpenEye_HB_Acceptors	20
Lipinski_HB_Donors	13
Lipinski_HB_Acceptors	22
Lipinski_Violations	3
XLogP3	0
XLogP	-7.6
logP	-7.6518
PSA	345.34
MR	154.632
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-859.41109
PM7_Total_Energy_ev	-10365.35927
PM7_Electronic_Energy_ev	-123048.32247
PM7_Dipole_Debye	8.75573
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.831
PM7_LUMO_Energy_ev	0.417
PM7_COSMO_Area_square_ang	589.18
PM7_COSMO_Volue_cubic_ang	806.98
PM7_Electron_Affinity_ev	-0.417
PM7_Ionization_Energy_ev	9.831
PM7_Energy_Gap_ev	10.248
PM7_Global_Hardness_ev	5.124
PM7_Global_Softness_ev	0.195160031225605
PM7_Chemical_Potential_ev	-4.707
PM7_Electronigativity_ev	4.707
PM7_Back_Donation_Energy_ev	-1.281
PM7_Electrophilicity_ev	2.1619680913348946
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-6-(hydroxymethyl)-5-[(2~{S},3~{S},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-4-[(2~{S},3~{S},4~{R},5~{S},6~{S})-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-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)O)O)OC4C(C(C(C(O4)C)O)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]([C@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@@H]1O)O)O)O[C@@H]1O[C@@H](C)[C@H]([C@H]([C@@H]1O)O)O)NC(=O)C
InChI	1/C28H48N2O20/c1-7-15(36)18(39)20(41)27(44-7)50-24-14(30-9(3)35)26(48-22-11(5-32)45-25(43)13(17(22)38)29-8(2)34)47-12(6-33)23(24)49-28-21(42)19(40)16(37)10(4-31)46-28/h7,10-28,31-33,36-43H,4-6H2,1-3H3,(H,29,34)(H,30,35)/f/h29-30H
InChI_3D	1S/C28H48N2O20/c1-7-15(36)18(39)20(41)27(44-7)50-24-14(30-9(3)35)26(48-22-11(5-32)45-25(43)13(17(22)38)29-8(2)34)47-12(6-33)23(24)49-28-21(42)19(40)16(37)10(4-31)46-28/h7,10-28,31-33,36-43H,4-6H2,1-3H3,(H,29,34)(H,30,35)/t7-,10+,11+,12+,13+,14+,15+,16+,17+,18+,19-,20-,21-,22+,23+,24+,25+,26-,27-,28-/m0/s1
AuxInfo	1/1/N:25,23,24,26,27,28,15,1,2,16,17,18,3,4,9,10,5,7,8,13,14,11,12,6,19,20,21,22,29,30,45,46,47,31,32,40,41,37,38,39,42,43,44,33,35,34,36,49,50,48/F:m/rA:98cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4;;;s7;s8;s5;s6;s7;s8;s9;s10;s11;s12;s3;s4;s13;s14;s1;s2;s15;s16;s17;s18;s1s3;s2s4;d1;d2;s15s21;s16s22;s17s19;s18s20;s5;s7;s8;s9;s10;s13;s14;s19;s26;s27;s28;s6s21;s11s20;s12s22;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;s25;s26;s26;s27;s27;s28;s28;s29;s30;s37;s38;s39;s40;s41;s42;s43;s44;s45;s46;s47;/rC:-2.4473,-1.3237,0;2.8763,-2.5729,0;-.8675,.4975,0;2.8345,-.1623,0;;3.7005,-.6623,0;6.3276,-4.2784,0;8.9147,.8802,0;5.4631,-4.781,0;8.5827,1.8235,0;.8675,.4975,0;4.5695,-.1674,0;6.3305,-3.2784,0;8.2681,.1173,0;4.5925,-4.2784,0;7.5942,2.0058,0;.8675,1.5027,0;4.5724,.8378,0;-.8675,1.5027,0;2.8375,.8429,0;5.46,-2.7759,0;7.2796,.2996,0;-3.0916,-.5589,0;2.5334,-3.5122,0;3.9973,-5.9241,0;8.2088,3.6443,0;1.4725,3.1448,0;5.1823,2.4781,0;-1.4629,-1.1481,0;2.2343,-1.8062,0;-2.7875,-2.264,0;3.8613,-2.4002,0;4.5866,-3.2733,0;6.9376,1.2448,0;0,2.0104,0;3.7064,1.348,0;.642,-.7667,0;8.0513,-3.9762,0;10.0303,-.4681,0;6.5906,-6.1194,0;10.309,2.1105,0;6.6734,-2.3391,0;7.9196,-.8201,0;-2.5903,1.1954,0;8.5601,4.5806,0;1.8182,4.0831,0;5.5307,3.4154,0;4.8202,-2.0073,0;1.8525,.6702,0;6.2941,.1298,0;-1.36,.5838,0;2.3423,-.0745,0;-.321,-.3833,0;3.3784,-1.0447,0;6.4991,-4.7481,0;9.3499,1.1263,0;5.1421,-5.1643,0;8.5871,2.3235,0;1.0376,.0273,0;4.7382,-.6381,0;6.8228,-3.3662,0;8.6996,-.1353,0;4.0998,-4.1936,0;7.1642,2.2609,0;1.3597,1.4149,0;5.0644,.7486,0;-1.0404,1.9719,0;2.666,1.3126,0;5.7821,-2.3935,0;7.2766,-.2004,0;-3.474,-.881,0;-2.7092,-.2367,0;-3.4137,-.1765,0;3.0031,-3.6837,0;2.0637,-3.3407,0;2.3619,-3.9819,0;4.4675,-6.0942,0;3.5271,-5.754,0;3.8272,-6.3943,0;8.677,3.4687,0;7.7407,3.8199,0;1.0033,3.3177,0;1.9417,2.9719,0;4.7136,2.6523,0;5.6509,2.3039,0;-1.1407,-1.5305,0;1.7418,-1.8925,0;.4706,-1.2363,0;8.3724,-4.3595,0;10.5233,-.3847,0;6.4205,-6.5895,0;10.4846,2.5787,0;7.1659,-2.2527,0;8.2384,-1.2053,0;-2.9125,1.5778,0;9.0533,4.6626,0;1.4983,4.4674,0;5.212,3.8007,0;
Duplicates	ChEBI189834
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189834.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189834.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189834.sdf