CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189677_s0_p7 (103854)

Formula C₂₅H₄₈NO₂₂P

MW 745.62

InChIKey WFQZVENYESKTQG-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 -1006.48996

PM7_Total_Energy_ev -10578.7203

PM7_Electronic_Energy_ev -119741.46778

PM7_Dipole_Debye 13.67658

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.505

PM7_LUMO_Energy_ev -0.123

PM7_COSMO_Area_square_ang 608.75

PM7_COSMO_Volue_cubic_ang 798.4

PM7_Electron_Affinity_ev 0.123

PM7_Ionization_Energy_ev 9.505

PM7_Energy_Gap_ev 9.382

PM7_Global_Hardness_ev 4.691

PM7_Global_Softness_ev 0.2131741632914091

PM7_Chemical_Potential_ev -4.814

PM7_Electronigativity_ev 4.814

PM7_Back_Donation_Energy_ev -1.17275

PM7_Electrophilicity_ev 2.470112555958218

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})-2-[(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-3,4,5-trihydroxy-pentyl] phosphate

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

InChI 1/C25H48NO22P/c1-8-13(31)21(47-23-19(37)17(35)15(33)10(5-28)44-23)20(38)24(43-8)46-12(14(32)9(30)4-27)7-42-49(39,40)48-22-18(36)16(34)11(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(31)21(47-23-19(37)17(35)15(33)10(5-28)44-23)20(38)24(43-8)46-12(14(32)9(30)4-27)7-42-49(39,40)48-22-18(36)16(34)11(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:16,19,20,21,17,18,22,10,23,11,12,24,6,25,4,5,1,2,7,8,3,9,13,14,15,26,40,38,39,41,35,42,33,34,31,32,36,37,27,43,46,48,28,29,30,47,44,45,49/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;s25;;s3s13;s9;s15s20;s14s24;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:;6.3061,-2.2416,0;1.8182,4.0831,0;-.8675,.4975,0;7.0652,-2.8926,0;1.8183,5.0832,0;.8675,.4975,0;2.6813,3.578,0;6.4847,-1.2576,0;2.6903,5.5832,0;-.8675,1.5027,0;8.0125,-2.5563,0;.8675,1.5027,0;3.5533,4.0781,0;7.4319,-.9213,0;1.5668,6.9249,0;-1.4725,3.1448,0;9.7624,-2.5769,0;9.7376,.998,0;8.9691,.3583,0;5.0248,7.3697,0;5.6921,3.4258,0;5.1916,6.3837,0;5.5253,4.4118,0;5.3584,5.3977,0;10.5062,1.6378,0;7.0118,1.6207,0;3.5622,5.0832,0;0,2.0104,0;8.2006,-1.5689,0;1.1236,-1.3417,0;4.6658,-1.6317,0;-1.4629,-1.1481,0;5.7137,-4.0043,0;.0946,4.7811,0;2.5912,.7997,0;3.8009,2.2331,0;-1.8182,4.0831,0;10.7623,-2.5887,0;4.8579,8.3557,0;4.2056,6.2169,0;6.3444,5.5646,0;5.0399,1.287,0;1.2132,2.441,0;6.1927,.4678,0;8.2005,-.2815,0;4.5393,4.2449,0;5.859,2.4398,0;6.0258,1.4538,0;-.321,-.3833,0;6.0523,-2.6724,0;1.326,4.1709,0;-1.36,.5838,0;7.3114,-3.3278,0;1.6482,5.5534,0;1.0376,.0273,0;2.3581,3.1966,0;5.9847,-1.2547,0;3.0113,5.9665,0;-1.3597,1.4149,0;8.0945,-3.0495,0;1.3597,1.4149,0;3.722,3.6074,0;7.1845,-.4868,0;1.1834,6.6039,0;1.9501,7.2459,0;1.2457,7.3082,0;-1.9417,2.9719,0;-1.0033,3.3177,0;9.7565,-3.0769,0;9.7683,-2.077,0;9.4178,1.3823,0;10.0575,.6137,0;9.289,-.026,0;8.6492,.7425,0;5.5177,7.4531,0;4.5318,7.2863,0;6.1851,3.5092,0;5.1992,3.3424,0;5.6846,6.4671,0;6.0183,4.4952,0;4.8655,5.3143,0;10.1863,2.0221,0;10.8261,1.2535,0;.9521,-1.8113,0;4.2806,-1.9505,0;-1.9551,-1.2359,0;5.7957,-4.4975,0;-.2264,5.1644,0;2.9122,.4164,0;3.6281,1.7639,0;-2.311,4.168,0;11.0072,-3.0247,0;5.2431,8.6744,0;3.8869,6.6021,0;6.5187,6.0332,0;10.8905,1.9577,0;

Duplicates ChEBI189677_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189677_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189677_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189677_s0_p7.sdf

Formula	C₂₅H₄₈NO₂₂P
MW	745.62
InChIKey	WFQZVENYESKTQG-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	-1006.48996
PM7_Total_Energy_ev	-10578.7203
PM7_Electronic_Energy_ev	-119741.46778
PM7_Dipole_Debye	13.67658
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.505
PM7_LUMO_Energy_ev	-0.123
PM7_COSMO_Area_square_ang	608.75
PM7_COSMO_Volue_cubic_ang	798.4
PM7_Electron_Affinity_ev	0.123
PM7_Ionization_Energy_ev	9.505
PM7_Energy_Gap_ev	9.382
PM7_Global_Hardness_ev	4.691
PM7_Global_Softness_ev	0.2131741632914091
PM7_Chemical_Potential_ev	-4.814
PM7_Electronigativity_ev	4.814
PM7_Back_Donation_Energy_ev	-1.17275
PM7_Electrophilicity_ev	2.470112555958218
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})-2-[(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-3,4,5-trihydroxy-pentyl] phosphate
SMILES	C1(C(C(OC(C1O)OC2C(C(OC(C2O)OC(COP(=O)([O-])OC3C(C(C(OC3OCC[NH3+])CO)O)O)C(C(CO)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)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
InChI	1/C25H48NO22P/c1-8-13(31)21(47-23-19(37)17(35)15(33)10(5-28)44-23)20(38)24(43-8)46-12(14(32)9(30)4-27)7-42-49(39,40)48-22-18(36)16(34)11(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(31)21(47-23-19(37)17(35)15(33)10(5-28)44-23)20(38)24(43-8)46-12(14(32)9(30)4-27)7-42-49(39,40)48-22-18(36)16(34)11(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:16,19,20,21,17,18,22,10,23,11,12,24,6,25,4,5,1,2,7,8,3,9,13,14,15,26,40,38,39,41,35,42,33,34,31,32,36,37,27,43,46,48,28,29,30,47,44,45,49/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;s25;;s3s13;s9;s15s20;s14s24;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:;6.3061,-2.2416,0;1.8182,4.0831,0;-.8675,.4975,0;7.0652,-2.8926,0;1.8183,5.0832,0;.8675,.4975,0;2.6813,3.578,0;6.4847,-1.2576,0;2.6903,5.5832,0;-.8675,1.5027,0;8.0125,-2.5563,0;.8675,1.5027,0;3.5533,4.0781,0;7.4319,-.9213,0;1.5668,6.9249,0;-1.4725,3.1448,0;9.7624,-2.5769,0;9.7376,.998,0;8.9691,.3583,0;5.0248,7.3697,0;5.6921,3.4258,0;5.1916,6.3837,0;5.5253,4.4118,0;5.3584,5.3977,0;10.5062,1.6378,0;7.0118,1.6207,0;3.5622,5.0832,0;0,2.0104,0;8.2006,-1.5689,0;1.1236,-1.3417,0;4.6658,-1.6317,0;-1.4629,-1.1481,0;5.7137,-4.0043,0;.0946,4.7811,0;2.5912,.7997,0;3.8009,2.2331,0;-1.8182,4.0831,0;10.7623,-2.5887,0;4.8579,8.3557,0;4.2056,6.2169,0;6.3444,5.5646,0;5.0399,1.287,0;1.2132,2.441,0;6.1927,.4678,0;8.2005,-.2815,0;4.5393,4.2449,0;5.859,2.4398,0;6.0258,1.4538,0;-.321,-.3833,0;6.0523,-2.6724,0;1.326,4.1709,0;-1.36,.5838,0;7.3114,-3.3278,0;1.6482,5.5534,0;1.0376,.0273,0;2.3581,3.1966,0;5.9847,-1.2547,0;3.0113,5.9665,0;-1.3597,1.4149,0;8.0945,-3.0495,0;1.3597,1.4149,0;3.722,3.6074,0;7.1845,-.4868,0;1.1834,6.6039,0;1.9501,7.2459,0;1.2457,7.3082,0;-1.9417,2.9719,0;-1.0033,3.3177,0;9.7565,-3.0769,0;9.7683,-2.077,0;9.4178,1.3823,0;10.0575,.6137,0;9.289,-.026,0;8.6492,.7425,0;5.5177,7.4531,0;4.5318,7.2863,0;6.1851,3.5092,0;5.1992,3.3424,0;5.6846,6.4671,0;6.0183,4.4952,0;4.8655,5.3143,0;10.1863,2.0221,0;10.8261,1.2535,0;.9521,-1.8113,0;4.2806,-1.9505,0;-1.9551,-1.2359,0;5.7957,-4.4975,0;-.2264,5.1644,0;2.9122,.4164,0;3.6281,1.7639,0;-2.311,4.168,0;11.0072,-3.0247,0;5.2431,8.6744,0;3.8869,6.6021,0;6.5187,6.0332,0;10.8905,1.9577,0;
Duplicates	ChEBI189677_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189677_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189677_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189677_s0_p7.sdf