CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189670_s0_p7 (103851)

Formula C₂₅H₄₈NO₂₂P

MW 745.62

InChIKey TUQQXJAOVPVZSM-HXTKINSTNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 98

Number_Heavy_Atoms 49

Number_Rings 3

Number_Bonds 100

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 13

Lipinski_HB_Acceptors 23

Lipinski_Violations 3

XLogP3 0

XLogP -7.55

logP -9.0629

PSA 391.35

MR 152.359

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -1003.11027

PM7_Total_Energy_ev -10578.60999

PM7_Electronic_Energy_ev -124781.13792

PM7_Dipole_Debye 11.91775

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.372

PM7_LUMO_Energy_ev -0.249

PM7_COSMO_Area_square_ang 563.85

PM7_COSMO_Volue_cubic_ang 795.06

PM7_Electron_Affinity_ev 0.249

PM7_Ionization_Energy_ev 9.372

PM7_Energy_Gap_ev 9.123

PM7_Global_Hardness_ev 4.5615

PM7_Global_Softness_ev 0.21922613175490518

PM7_Chemical_Potential_ev -4.8105

PM7_Electronigativity_ev 4.8105

PM7_Back_Donation_Energy_ev -1.140375

PM7_Electrophilicity_ev 2.536546119697468

OPENEYE_Name [(2~{S},3~{R},4~{S},5~{R},6~{R})-2-(2-azaniumylethoxy)-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] phosphate

SMILES C1(C(C(OC(C1O)OC2C(C(OC(C2O)OC(C(CO)O)C(COP(=O)([O-])OC3C(C(C(OC3OCC[NH3+])CO)O)O)O)C)O)CO)O)O

Canonical_SMILES [NH3+]CCO[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/h26H

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)/p+1/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:m/E:m/rA:97cCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOOOOOOOOOOOOOO-OOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s26;/rC:;6.473,-3.2276,0;1.8182,4.0831,0;-.8675,.4975,0;7.2321,-3.8786,0;1.8183,5.0832,0;.8675,.4975,0;2.6813,3.578,0;6.6515,-2.2436,0;2.6903,5.5832,0;-.8675,1.5027,0;8.1793,-3.5423,0;.8675,1.5027,0;3.5533,4.0781,0;7.5988,-1.9073,0;3.3323,6.3498,0;-1.4725,3.1448,0;9.9292,-3.5629,0;9.9045,.012,0;9.1359,-.6277,0;5.1916,6.3837,0;5.859,2.4398,0;5.3584,5.3977,0;5.6921,3.4258,0;5.5253,4.4118,0;10.6731,.6518,0;7.1787,.6347,0;3.5622,5.0832,0;0,2.0104,0;8.3675,-2.5549,0;1.1236,-1.3417,0;4.8327,-2.6177,0;-1.4629,-1.1481,0;5.8805,-4.9903,0;.0946,4.7811,0;2.5912,.7997,0;3.3211,2.8095,0;-1.8182,4.0831,0;10.9292,-3.5747,0;5.0248,7.3697,0;6.3444,5.5646,0;4.7062,3.2589,0;5.2067,.301,0;1.2132,2.441,0;6.3595,-.5182,0;8.3674,-1.2675,0;4.5393,4.2449,0;6.0258,1.4538,0;6.1927,.4678,0;-.321,-.3833,0;6.2192,-3.6584,0;1.326,4.1709,0;-1.36,.5838,0;7.4783,-4.3138,0;1.6482,5.5534,0;1.0376,.0273,0;2.3581,3.1966,0;6.1515,-2.2407,0;2.3693,5.9665,0;-1.3597,1.4149,0;8.2613,-4.0355,0;1.3597,1.4149,0;3.722,3.6074,0;7.3513,-1.4728,0;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;9.9233,-4.0629,0;9.9351,-3.0629,0;9.5846,.3963,0;10.2244,-.3722,0;9.4558,-1.012,0;8.816,-.2434,0;4.6986,6.3003,0;5.6846,6.4671,0;6.352,2.5232,0;5.366,2.3564,0;4.8655,5.3143,0;6.1851,3.5092,0;6.0183,4.4952,0;10.3532,1.0361,0;10.9929,.2675,0;.9521,-1.8113,0;4.4475,-2.9365,0;-1.9551,-1.2359,0;5.9625,-5.4835,0;-.2264,5.1644,0;2.9122,.4164,0;3.1482,2.3403,0;-2.311,4.168,0;11.174,-4.0106,0;4.5561,7.544,0;6.5187,6.0332,0;4.5319,2.7903,0;11.0573,.9717,0;

Duplicates ChEBI189670_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189670_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189670_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189670_s0_p7.sdf

Formula	C₂₅H₄₈NO₂₂P
MW	745.62
InChIKey	TUQQXJAOVPVZSM-HXTKINSTNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	98
Number_Heavy_Atoms	49
Number_Rings	3
Number_Bonds	100
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	13
Lipinski_HB_Acceptors	23
Lipinski_Violations	3
XLogP3	0
XLogP	-7.55
logP	-9.0629
PSA	391.35
MR	152.359
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-1003.11027
PM7_Total_Energy_ev	-10578.60999
PM7_Electronic_Energy_ev	-124781.13792
PM7_Dipole_Debye	11.91775
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.372
PM7_LUMO_Energy_ev	-0.249
PM7_COSMO_Area_square_ang	563.85
PM7_COSMO_Volue_cubic_ang	795.06
PM7_Electron_Affinity_ev	0.249
PM7_Ionization_Energy_ev	9.372
PM7_Energy_Gap_ev	9.123
PM7_Global_Hardness_ev	4.5615
PM7_Global_Softness_ev	0.21922613175490518
PM7_Chemical_Potential_ev	-4.8105
PM7_Electronigativity_ev	4.8105
PM7_Back_Donation_Energy_ev	-1.140375
PM7_Electrophilicity_ev	2.536546119697468
OPENEYE_Name	[(2~{S},3~{R},4~{S},5~{R},6~{R})-2-(2-azaniumylethoxy)-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] phosphate
SMILES	C1(C(C(OC(C1O)OC2C(C(OC(C2O)OC(C(CO)O)C(COP(=O)([O-])OC3C(C(C(OC3OCC[NH3+])CO)O)O)O)C)O)CO)O)O
Canonical_SMILES	[NH3+]CCO[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/h26H
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)/p+1/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:m/E:m/rA:97cCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOOOOOOOOOOOOOO-OOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s26;/rC:;6.473,-3.2276,0;1.8182,4.0831,0;-.8675,.4975,0;7.2321,-3.8786,0;1.8183,5.0832,0;.8675,.4975,0;2.6813,3.578,0;6.6515,-2.2436,0;2.6903,5.5832,0;-.8675,1.5027,0;8.1793,-3.5423,0;.8675,1.5027,0;3.5533,4.0781,0;7.5988,-1.9073,0;3.3323,6.3498,0;-1.4725,3.1448,0;9.9292,-3.5629,0;9.9045,.012,0;9.1359,-.6277,0;5.1916,6.3837,0;5.859,2.4398,0;5.3584,5.3977,0;5.6921,3.4258,0;5.5253,4.4118,0;10.6731,.6518,0;7.1787,.6347,0;3.5622,5.0832,0;0,2.0104,0;8.3675,-2.5549,0;1.1236,-1.3417,0;4.8327,-2.6177,0;-1.4629,-1.1481,0;5.8805,-4.9903,0;.0946,4.7811,0;2.5912,.7997,0;3.3211,2.8095,0;-1.8182,4.0831,0;10.9292,-3.5747,0;5.0248,7.3697,0;6.3444,5.5646,0;4.7062,3.2589,0;5.2067,.301,0;1.2132,2.441,0;6.3595,-.5182,0;8.3674,-1.2675,0;4.5393,4.2449,0;6.0258,1.4538,0;6.1927,.4678,0;-.321,-.3833,0;6.2192,-3.6584,0;1.326,4.1709,0;-1.36,.5838,0;7.4783,-4.3138,0;1.6482,5.5534,0;1.0376,.0273,0;2.3581,3.1966,0;6.1515,-2.2407,0;2.3693,5.9665,0;-1.3597,1.4149,0;8.2613,-4.0355,0;1.3597,1.4149,0;3.722,3.6074,0;7.3513,-1.4728,0;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;9.9233,-4.0629,0;9.9351,-3.0629,0;9.5846,.3963,0;10.2244,-.3722,0;9.4558,-1.012,0;8.816,-.2434,0;4.6986,6.3003,0;5.6846,6.4671,0;6.352,2.5232,0;5.366,2.3564,0;4.8655,5.3143,0;6.1851,3.5092,0;6.0183,4.4952,0;10.3532,1.0361,0;10.9929,.2675,0;.9521,-1.8113,0;4.4475,-2.9365,0;-1.9551,-1.2359,0;5.9625,-5.4835,0;-.2264,5.1644,0;2.9122,.4164,0;3.1482,2.3403,0;-2.311,4.168,0;11.174,-4.0106,0;4.5561,7.544,0;6.5187,6.0332,0;4.5319,2.7903,0;11.0573,.9717,0;
Duplicates	ChEBI189670_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189670_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189670_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189670_s0_p7.sdf