CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189670_s0_p0 (103850)

Formula C₂₅H₄₈NO₂₂P

MW 745.62

InChIKey TUQQXJAOVPVZSM-TVVGNCBLNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 97

Number_Heavy_Atoms 49

Number_Rings 3

Number_Bonds 99

Rotat_Bonds 30

Unbranched_Chain 4

Chiral_Centers 18

ONatoms 23

HB_Donor 14

HB_Acceptor 14

OpenEye_HB_Donors 15

OpenEye_HB_Acceptors 20

Lipinski_HB_Donors 14

Lipinski_HB_Acceptors 23

Lipinski_Violations 3

XLogP3 0

XLogP -6.89

logP -7.6458

PSA 389.73

MR 151.101

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -1003.99631

PM7_Total_Energy_ev -10579.17842

PM7_Electronic_Energy_ev -116320.99797

PM7_Dipole_Debye 8.95248

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.803

PM7_LUMO_Energy_ev -0.973

PM7_COSMO_Area_square_ang 617.04

PM7_COSMO_Volue_cubic_ang 825.32

PM7_Electron_Affinity_ev 0.973

PM7_Ionization_Energy_ev 9.803

PM7_Energy_Gap_ev 8.83

PM7_Global_Hardness_ev 4.415

PM7_Global_Softness_ev 0.22650056625141562

PM7_Chemical_Potential_ev -5.388

PM7_Electronigativity_ev 5.388

PM7_Back_Donation_Energy_ev -1.10375

PM7_Electrophilicity_ev 3.2877173272933184

OPENEYE_Name [(2~{S},3~{R},4~{S},5~{R},6~{R})-2-(2-aminoethoxy)-4,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-3-yl] [(2~{R},3~{R},4~{S})-3-[(2~{S},3~{R},4~{R},5~{S},6~{S})-3,5-dihydroxy-6-methyl-4-[(2~{R},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-2,4,5-trihydroxy-pentyl] hydrogen phosphate

SMILES C1(C(C(OC(C1O)OC2C(C(OC(C2O)OC(C(CO)O)C(COP(=O)(O)OC3C(C(C(OC3OCCN)CO)O)O)O)C)O)CO)O)O

Canonical_SMILES NCCO[C@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O[P@@](=O)(OC[C@H]([C@@H]([C@H](CO)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)O)O)O)O

InChI 1/C25H48NO22P/c1-8-13(32)21(47-23-18(37)16(35)14(33)11(5-28)44-23)19(38)24(43-8)46-20(9(30)4-27)10(31)7-42-49(39,40)48-22-17(36)15(34)12(6-29)45-25(22)41-3-2-26/h8-25,27-38H,2-7,26H2,1H3,(H,39,40)/f/h39H

InChI_3D 1S/C25H48NO22P/c1-8-13(32)21(47-23-18(37)16(35)14(33)11(5-28)44-23)19(38)24(43-8)46-20(9(30)4-27)10(31)7-42-49(39,40)48-22-17(36)15(34)12(6-29)45-25(22)41-3-2-26/h8-25,27-38H,2-7,26H2,1H3,(H,39,40)/t8-,9-,10+,11+,12+,13-,14+,15-,16-,17-,18+,19+,20+,21+,22+,23+,24-,25-/m0/s1

AuxInfo 1/1/N:16,19,20,21,17,18,22,10,23,24,11,12,6,4,5,1,2,7,8,25,3,9,13,14,15,26,40,38,39,41,42,35,33,34,31,32,36,37,27,43,46,48,28,29,30,47,44,45,49/E:(39,40)/F:16,19,20,21,17,18,22,10,23,24,11,12,6,4,5,1,2,7,8,25,3,9,13,14,15,26,40,38,39,41,42,35,33,34,31,32,36,37,43,27,46,48,28,29,30,47,44,45,49/rA:97cCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOOOOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2;s3;s1;s3;s2;s6;s4;s5;s7;s8;s9;s10;s11;s12;;s19;;;s21;s22;s23s24;s19;;s10s14;s11s13;s12s15;s1;s2;s4;s5;s6;s7;s8;s17;s18;s21;s23;s24;;s3s13;s9;s15s20;s14s25;s22;d27s43s45s48;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s25;s26;s26;s31;s32;s33;s34;s35;s36;s37;s38;s39;s40;s41;s42;s43;/rC:;8.5533,8.636,0;1.8182,4.0831,0;-.8675,.4975,0;9.2043,9.3951,0;1.8183,5.0832,0;.8675,.4975,0;2.6813,3.578,0;7.5694,8.8145,0;2.6903,5.5832,0;-.8675,1.5027,0;8.868,10.3423,0;.8675,1.5027,0;3.5533,4.0781,0;7.233,9.7618,0;3.3323,6.3498,0;-1.4725,3.1448,0;8.8886,12.0922,0;5.3137,12.0675,0;5.9535,11.2989,0;5.859,2.4398,0;5.1916,6.3837,0;5.6921,3.4258,0;5.3584,5.3977,0;5.5253,4.4118,0;4.6739,12.836,0;4.6911,9.3417,0;3.5622,5.0832,0;0,2.0104,0;7.8806,10.5305,0;1.1236,-1.3417,0;7.9434,6.9957,0;-1.4629,-1.1481,0;10.316,8.0435,0;.0946,4.7811,0;2.5912,.7997,0;3.3211,2.8095,0;-1.8182,4.0831,0;8.9004,13.0921,0;6.0258,1.4538,0;4.7062,3.2589,0;6.3444,5.5646,0;3.8719,8.1888,0;1.2132,2.441,0;5.8439,8.5225,0;6.5932,10.5303,0;4.5393,4.2449,0;5.0248,7.3697,0;4.8579,8.3557,0;-.321,-.3833,0;8.9841,8.3822,0;1.326,4.1709,0;-1.36,.5838,0;9.6395,9.6412,0;1.6482,5.5534,0;1.0376,.0273,0;2.3581,3.1966,0;7.5664,8.3145,0;2.3693,5.9665,0;-1.3597,1.4149,0;9.3612,10.4243,0;1.3597,1.4149,0;3.722,3.6074,0;6.7985,9.5143,0;2.949,6.6709,0;3.7157,6.0288,0;3.6534,6.7332,0;-1.9417,2.9719,0;-1.0033,3.3177,0;9.3886,12.0863,0;8.3887,12.0981,0;5.698,12.3874,0;4.9294,11.7476,0;5.5692,10.979,0;6.3377,11.6188,0;6.352,2.5232,0;5.366,2.3564,0;5.6846,6.4671,0;4.6986,6.3003,0;6.1851,3.5092,0;4.8655,5.3143,0;6.0183,4.4952,0;4.8468,13.3052,0;4.1812,12.7512,0;.9521,-1.8113,0;8.2622,6.6105,0;-1.9551,-1.2359,0;10.8093,8.1255,0;-.2264,5.1644,0;2.9122,.4164,0;3.1482,2.3403,0;-2.311,4.168,0;9.3364,13.337,0;6.4945,1.2796,0;4.5319,2.7903,0;6.5187,6.0332,0;3.5532,8.5741,0;

Duplicates ChEBI189670_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189670_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189670_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189670_s0_p0.sdf

Formula	C₂₅H₄₈NO₂₂P
MW	745.62
InChIKey	TUQQXJAOVPVZSM-TVVGNCBLNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	97
Number_Heavy_Atoms	49
Number_Rings	3
Number_Bonds	99
Rotat_Bonds	30
Unbranched_Chain	4
Chiral_Centers	18
ONatoms	23
HB_Donor	14
HB_Acceptor	14
OpenEye_HB_Donors	15
OpenEye_HB_Acceptors	20
Lipinski_HB_Donors	14
Lipinski_HB_Acceptors	23
Lipinski_Violations	3
XLogP3	0
XLogP	-6.89
logP	-7.6458
PSA	389.73
MR	151.101
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-1003.99631
PM7_Total_Energy_ev	-10579.17842
PM7_Electronic_Energy_ev	-116320.99797
PM7_Dipole_Debye	8.95248
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.803
PM7_LUMO_Energy_ev	-0.973
PM7_COSMO_Area_square_ang	617.04
PM7_COSMO_Volue_cubic_ang	825.32
PM7_Electron_Affinity_ev	0.973
PM7_Ionization_Energy_ev	9.803
PM7_Energy_Gap_ev	8.83
PM7_Global_Hardness_ev	4.415
PM7_Global_Softness_ev	0.22650056625141562
PM7_Chemical_Potential_ev	-5.388
PM7_Electronigativity_ev	5.388
PM7_Back_Donation_Energy_ev	-1.10375
PM7_Electrophilicity_ev	3.2877173272933184
OPENEYE_Name	[(2~{S},3~{R},4~{S},5~{R},6~{R})-2-(2-aminoethoxy)-4,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-3-yl] [(2~{R},3~{R},4~{S})-3-[(2~{S},3~{R},4~{R},5~{S},6~{S})-3,5-dihydroxy-6-methyl-4-[(2~{R},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-2,4,5-trihydroxy-pentyl] hydrogen phosphate
SMILES	C1(C(C(OC(C1O)OC2C(C(OC(C2O)OC(C(CO)O)C(COP(=O)(O)OC3C(C(C(OC3OCCN)CO)O)O)O)C)O)CO)O)O
Canonical_SMILES	NCCO[C@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O[P@@](=O)(OC[C@H]([C@@H]([C@H](CO)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)O)O)O)O
InChI	1/C25H48NO22P/c1-8-13(32)21(47-23-18(37)16(35)14(33)11(5-28)44-23)19(38)24(43-8)46-20(9(30)4-27)10(31)7-42-49(39,40)48-22-17(36)15(34)12(6-29)45-25(22)41-3-2-26/h8-25,27-38H,2-7,26H2,1H3,(H,39,40)/f/h39H
InChI_3D	1S/C25H48NO22P/c1-8-13(32)21(47-23-18(37)16(35)14(33)11(5-28)44-23)19(38)24(43-8)46-20(9(30)4-27)10(31)7-42-49(39,40)48-22-17(36)15(34)12(6-29)45-25(22)41-3-2-26/h8-25,27-38H,2-7,26H2,1H3,(H,39,40)/t8-,9-,10+,11+,12+,13-,14+,15-,16-,17-,18+,19+,20+,21+,22+,23+,24-,25-/m0/s1
AuxInfo	1/1/N:16,19,20,21,17,18,22,10,23,24,11,12,6,4,5,1,2,7,8,25,3,9,13,14,15,26,40,38,39,41,42,35,33,34,31,32,36,37,27,43,46,48,28,29,30,47,44,45,49/E:(39,40)/F:16,19,20,21,17,18,22,10,23,24,11,12,6,4,5,1,2,7,8,25,3,9,13,14,15,26,40,38,39,41,42,35,33,34,31,32,36,37,43,27,46,48,28,29,30,47,44,45,49/rA:97cCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOOOOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2;s3;s1;s3;s2;s6;s4;s5;s7;s8;s9;s10;s11;s12;;s19;;;s21;s22;s23s24;s19;;s10s14;s11s13;s12s15;s1;s2;s4;s5;s6;s7;s8;s17;s18;s21;s23;s24;;s3s13;s9;s15s20;s14s25;s22;d27s43s45s48;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s25;s26;s26;s31;s32;s33;s34;s35;s36;s37;s38;s39;s40;s41;s42;s43;/rC:;8.5533,8.636,0;1.8182,4.0831,0;-.8675,.4975,0;9.2043,9.3951,0;1.8183,5.0832,0;.8675,.4975,0;2.6813,3.578,0;7.5694,8.8145,0;2.6903,5.5832,0;-.8675,1.5027,0;8.868,10.3423,0;.8675,1.5027,0;3.5533,4.0781,0;7.233,9.7618,0;3.3323,6.3498,0;-1.4725,3.1448,0;8.8886,12.0922,0;5.3137,12.0675,0;5.9535,11.2989,0;5.859,2.4398,0;5.1916,6.3837,0;5.6921,3.4258,0;5.3584,5.3977,0;5.5253,4.4118,0;4.6739,12.836,0;4.6911,9.3417,0;3.5622,5.0832,0;0,2.0104,0;7.8806,10.5305,0;1.1236,-1.3417,0;7.9434,6.9957,0;-1.4629,-1.1481,0;10.316,8.0435,0;.0946,4.7811,0;2.5912,.7997,0;3.3211,2.8095,0;-1.8182,4.0831,0;8.9004,13.0921,0;6.0258,1.4538,0;4.7062,3.2589,0;6.3444,5.5646,0;3.8719,8.1888,0;1.2132,2.441,0;5.8439,8.5225,0;6.5932,10.5303,0;4.5393,4.2449,0;5.0248,7.3697,0;4.8579,8.3557,0;-.321,-.3833,0;8.9841,8.3822,0;1.326,4.1709,0;-1.36,.5838,0;9.6395,9.6412,0;1.6482,5.5534,0;1.0376,.0273,0;2.3581,3.1966,0;7.5664,8.3145,0;2.3693,5.9665,0;-1.3597,1.4149,0;9.3612,10.4243,0;1.3597,1.4149,0;3.722,3.6074,0;6.7985,9.5143,0;2.949,6.6709,0;3.7157,6.0288,0;3.6534,6.7332,0;-1.9417,2.9719,0;-1.0033,3.3177,0;9.3886,12.0863,0;8.3887,12.0981,0;5.698,12.3874,0;4.9294,11.7476,0;5.5692,10.979,0;6.3377,11.6188,0;6.352,2.5232,0;5.366,2.3564,0;5.6846,6.4671,0;4.6986,6.3003,0;6.1851,3.5092,0;4.8655,5.3143,0;6.0183,4.4952,0;4.8468,13.3052,0;4.1812,12.7512,0;.9521,-1.8113,0;8.2622,6.6105,0;-1.9551,-1.2359,0;10.8093,8.1255,0;-.2264,5.1644,0;2.9122,.4164,0;3.1482,2.3403,0;-2.311,4.168,0;9.3364,13.337,0;6.4945,1.2796,0;4.5319,2.7903,0;6.5187,6.0332,0;3.5532,8.5741,0;
Duplicates	ChEBI189670_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189670_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189670_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189670_s0_p0.sdf