CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194113_s0 (107433)

Formula C₂₃H₄₇NO₂₄P₂

MW 783.56

InChIKey UQOCSXCRLULBKU-ZQVJUTKONA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 97

Number_Heavy_Atoms 50

Number_Rings 1

Number_Bonds 97

Rotat_Bonds 40

Unbranched_Chain 2

Chiral_Centers 13

ONatoms 25

HB_Donor 16

HB_Acceptor 18

OpenEye_HB_Donors 16

OpenEye_HB_Acceptors 18

Lipinski_HB_Donors 16

Lipinski_HB_Acceptors 25

Lipinski_Violations 3

XLogP3 0

XLogP -8.21

logP -8.1548

PSA 441.69

MR 154.827

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -1197.6021

PM7_Total_Energy_ev -11089.82727

PM7_Electronic_Energy_ev -131792.80577

PM7_Dipole_Debye 5.83451

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.012

PM7_LUMO_Energy_ev -0.729

PM7_COSMO_Area_square_ang 558.34

PM7_COSMO_Volue_cubic_ang 808.43

PM7_Electron_Affinity_ev 0.729

PM7_Ionization_Energy_ev 10.012

PM7_Energy_Gap_ev 9.283

PM7_Global_Hardness_ev 4.6415

PM7_Global_Softness_ev 0.21544759237315522

PM7_Chemical_Potential_ev -5.3705

PM7_Electronigativity_ev 5.3705

PM7_Back_Donation_Energy_ev -1.160375

PM7_Electrophilicity_ev 3.106998841969191

OPENEYE_Name [(2~{R},4~{R})-3-[(2~{S},3~{R},4~{R},5~{S},6~{R})-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-2,4-dihydroxy-5-[hydroxy-[(2~{R},3~{S},4~{R})-2,3,4,5-tetrahydroxypentoxy]phosphoryl]oxy-pentyl] [(2~{R},3~{R},4~{R})-2,3,4,5-tetrahydroxypentyl] hydrogen phosphate

SMILES C(=O)(C)NC1C(C(C(OC1OC(C(COP(=O)(O)OCC(C(C(CO)O)O)O)O)C(COP(=O)(O)OCC(C(C(CO)O)O)O)O)CO)O)O

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

InChI 1/C23H47NO24P2/c1-9(28)24-17-21(38)20(37)16(4-27)47-23(17)48-22(14(33)7-45-49(39,40)43-5-12(31)18(35)10(29)2-25)15(34)8-46-50(41,42)44-6-13(32)19(36)11(30)3-26/h10-23,25-27,29-38H,2-8H2,1H3,(H,24,28)(H,39,40)(H,41,42)/f/h24,39,41H

InChI_3D 1S/C23H47NO24P2/c1-9(28)24-17-21(38)20(37)16(4-27)47-23(17)48-22(14(33)7-45-49(39,40)43-5-12(31)18(35)10(29)2-25)15(34)8-46-50(41,42)44-6-13(32)19(36)11(30)3-26/h10-23,25-27,29-38H,2-8H2,1H3,(H,24,28)(H,39,40)(H,41,42)/t10-,11-,12-,13-,14-,15-,16-,17-,18-,19+,20-,21-,22+,23+/m1/s1

AuxInfo 1/1/N:7,9,10,8,11,12,13,14,1,15,16,17,18,19,20,5,2,21,22,4,3,23,6,24,32,33,31,25,34,35,36,37,38,39,40,41,30,29,26,42,27,43,45,46,47,48,28,44,49,50/E:(2,3)(5,6)(7,8)(10,11)(12,13)(14,15)(18,19)(25,26)(29,30)(31,32)(33,34)(35,36)(39,40,41,42)(43,44)(45,46)(49,50)/gE:(2,3)/F:7,9,10,8,11,12,13,14,1,15,16,17,18,19,20,5,2,21,22,4,3,23,6,24,32,33,31,25,34,35,36,37,38,39,40,41,30,29,42,26,43,27,45,46,47,48,28,44,49,50/E:(2,3)(5,6)(7,8)(10,11)(12,13)(14,15)(18,19)(25,26)(29,30)(31,32)(33,34)(35,36)(39,41)(40,42)(43,44)(45,46)(49,50)/rA:97cCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOOOOOOOOOOOOOOOPPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s4;s2;s1;s5;;;;;;;s9;s10;s11;s12;s13;s14;s15s17;s16s18;s19s20;s1s2;d1;;;s5s6;s3;s4;s8;s9;s10;s15;s16;s17;s18;s19;s20;s21;s22;;;s6s23;s11;s12;s13;s14;d26s42s45s47;d27s43s46s48;s2;s3;s4;s5;s6;s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s29;s30;s31;s32;s33;s34;s35;s36;s37;s38;s39;s40;s41;s42;s43;/rC:-2.4473,-1.3237,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;-.8675,1.5027,0;-2.7875,-2.264,0;1.4725,3.1448,0;-6.4591,-5.5893,0;-10.1839,3.9042,0;-7.1615,-1.6514,0;-6.246,4.6065,0;-5.5437,.6687,0;-3.9259,2.9888,0;-6.6347,-4.6048,0;-9.1994,4.0798,0;-6.9859,-2.6359,0;-7.2305,4.4309,0;-4.5592,.8443,0;-3.7504,2.0043,0;-6.8103,-3.6204,0;-8.215,4.2554,0;-3.5748,1.0198,0;-1.4629,-1.1481,0;-3.0916,-.5589,0;-8.4971,.1419,0;-4.4527,5.9422,0;0,2.0104,0;1.1236,-1.3417,0;2.5912,.7997,0;1.8182,4.0831,0;-6.2835,-6.5737,0;-11.1684,3.7286,0;-5.6502,-4.4292,0;-9.0239,3.0953,0;-6.0014,-2.4603,0;-7.0549,3.4465,0;-4.7348,1.8287,0;-2.7659,2.1799,0;-7.7948,-3.7959,0;-8.3906,5.2398,0;-7.6882,1.302,0;-3.2927,5.1333,0;-2.5903,1.1954,0;-7.337,-.667,0;-5.2616,4.7821,0;-6.5282,.4931,0;-4.1015,3.9732,0;-7.5126,.3175,0;-4.2771,4.9577,0;-1.36,.5838,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;-1.0404,1.9719,0;-3.2577,-2.0939,0;-2.3173,-2.4341,0;-2.9576,-2.7342,0;1.0033,3.3177,0;1.9417,2.9719,0;-6.9514,-5.6771,0;-5.9669,-5.5015,0;-10.2717,4.3964,0;-10.0961,3.412,0;-7.6537,-1.7392,0;-6.6692,-1.5636,0;-6.1583,4.1143,0;-6.3338,5.0988,0;-5.4559,.1764,0;-5.6315,1.1609,0;-3.4337,3.0766,0;-4.4182,2.901,0;-7.1269,-4.6926,0;-9.2872,4.572,0;-7.4781,-2.7237,0;-7.3183,4.9232,0;-4.4714,.352,0;-4.2426,1.9165,0;-6.3181,-3.5326,0;-8.1272,3.7631,0;-3.487,.5276,0;-1.1407,-1.5305,0;.9521,-1.8113,0;2.9122,.4164,0;1.4983,4.4674,0;-6.6659,-6.8959,0;-11.4905,4.111,0;-5.3281,-4.8116,0;-9.4062,2.7732,0;-5.8313,-1.9901,0;-6.5847,3.2764,0;-5.205,1.9988,0;-2.5958,2.6501,0;-7.9648,-4.2661,0;-8.8607,5.4099,0;-8.1584,1.4721,0;-2.9705,4.7509,0;

Duplicates ChEBI194113_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194113_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194113_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194113_s0.sdf

Formula	C₂₃H₄₇NO₂₄P₂
MW	783.56
InChIKey	UQOCSXCRLULBKU-ZQVJUTKONA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	97
Number_Heavy_Atoms	50
Number_Rings	1
Number_Bonds	97
Rotat_Bonds	40
Unbranched_Chain	2
Chiral_Centers	13
ONatoms	25
HB_Donor	16
HB_Acceptor	18
OpenEye_HB_Donors	16
OpenEye_HB_Acceptors	18
Lipinski_HB_Donors	16
Lipinski_HB_Acceptors	25
Lipinski_Violations	3
XLogP3	0
XLogP	-8.21
logP	-8.1548
PSA	441.69
MR	154.827
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-1197.6021
PM7_Total_Energy_ev	-11089.82727
PM7_Electronic_Energy_ev	-131792.80577
PM7_Dipole_Debye	5.83451
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.012
PM7_LUMO_Energy_ev	-0.729
PM7_COSMO_Area_square_ang	558.34
PM7_COSMO_Volue_cubic_ang	808.43
PM7_Electron_Affinity_ev	0.729
PM7_Ionization_Energy_ev	10.012
PM7_Energy_Gap_ev	9.283
PM7_Global_Hardness_ev	4.6415
PM7_Global_Softness_ev	0.21544759237315522
PM7_Chemical_Potential_ev	-5.3705
PM7_Electronigativity_ev	5.3705
PM7_Back_Donation_Energy_ev	-1.160375
PM7_Electrophilicity_ev	3.106998841969191
OPENEYE_Name	[(2~{R},4~{R})-3-[(2~{S},3~{R},4~{R},5~{S},6~{R})-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-2,4-dihydroxy-5-[hydroxy-[(2~{R},3~{S},4~{R})-2,3,4,5-tetrahydroxypentoxy]phosphoryl]oxy-pentyl] [(2~{R},3~{R},4~{R})-2,3,4,5-tetrahydroxypentyl] hydrogen phosphate
SMILES	C(=O)(C)NC1C(C(C(OC1OC(C(COP(=O)(O)OCC(C(C(CO)O)O)O)O)C(COP(=O)(O)OCC(C(C(CO)O)O)O)O)CO)O)O
Canonical_SMILES	OC[C@H]([C@H]([C@@H](CO[P@@](=O)(OC[C@H]([C@@H]([C@@H](CO[P@@](=O)(OC[C@H]([C@H]([C@@H](CO)O)O)O)O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1NC(=O)C)O)O)O)O)O)O)O
InChI	1/C23H47NO24P2/c1-9(28)24-17-21(38)20(37)16(4-27)47-23(17)48-22(14(33)7-45-49(39,40)43-5-12(31)18(35)10(29)2-25)15(34)8-46-50(41,42)44-6-13(32)19(36)11(30)3-26/h10-23,25-27,29-38H,2-8H2,1H3,(H,24,28)(H,39,40)(H,41,42)/f/h24,39,41H
InChI_3D	1S/C23H47NO24P2/c1-9(28)24-17-21(38)20(37)16(4-27)47-23(17)48-22(14(33)7-45-49(39,40)43-5-12(31)18(35)10(29)2-25)15(34)8-46-50(41,42)44-6-13(32)19(36)11(30)3-26/h10-23,25-27,29-38H,2-8H2,1H3,(H,24,28)(H,39,40)(H,41,42)/t10-,11-,12-,13-,14-,15-,16-,17-,18-,19+,20-,21-,22+,23+/m1/s1
AuxInfo	1/1/N:7,9,10,8,11,12,13,14,1,15,16,17,18,19,20,5,2,21,22,4,3,23,6,24,32,33,31,25,34,35,36,37,38,39,40,41,30,29,26,42,27,43,45,46,47,48,28,44,49,50/E:(2,3)(5,6)(7,8)(10,11)(12,13)(14,15)(18,19)(25,26)(29,30)(31,32)(33,34)(35,36)(39,40,41,42)(43,44)(45,46)(49,50)/gE:(2,3)/F:7,9,10,8,11,12,13,14,1,15,16,17,18,19,20,5,2,21,22,4,3,23,6,24,32,33,31,25,34,35,36,37,38,39,40,41,30,29,42,26,43,27,45,46,47,48,28,44,49,50/E:(2,3)(5,6)(7,8)(10,11)(12,13)(14,15)(18,19)(25,26)(29,30)(31,32)(33,34)(35,36)(39,41)(40,42)(43,44)(45,46)(49,50)/rA:97cCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOOOOOOOOOOOOOOOPPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s4;s2;s1;s5;;;;;;;s9;s10;s11;s12;s13;s14;s15s17;s16s18;s19s20;s1s2;d1;;;s5s6;s3;s4;s8;s9;s10;s15;s16;s17;s18;s19;s20;s21;s22;;;s6s23;s11;s12;s13;s14;d26s42s45s47;d27s43s46s48;s2;s3;s4;s5;s6;s7;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s29;s30;s31;s32;s33;s34;s35;s36;s37;s38;s39;s40;s41;s42;s43;/rC:-2.4473,-1.3237,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;-.8675,1.5027,0;-2.7875,-2.264,0;1.4725,3.1448,0;-6.4591,-5.5893,0;-10.1839,3.9042,0;-7.1615,-1.6514,0;-6.246,4.6065,0;-5.5437,.6687,0;-3.9259,2.9888,0;-6.6347,-4.6048,0;-9.1994,4.0798,0;-6.9859,-2.6359,0;-7.2305,4.4309,0;-4.5592,.8443,0;-3.7504,2.0043,0;-6.8103,-3.6204,0;-8.215,4.2554,0;-3.5748,1.0198,0;-1.4629,-1.1481,0;-3.0916,-.5589,0;-8.4971,.1419,0;-4.4527,5.9422,0;0,2.0104,0;1.1236,-1.3417,0;2.5912,.7997,0;1.8182,4.0831,0;-6.2835,-6.5737,0;-11.1684,3.7286,0;-5.6502,-4.4292,0;-9.0239,3.0953,0;-6.0014,-2.4603,0;-7.0549,3.4465,0;-4.7348,1.8287,0;-2.7659,2.1799,0;-7.7948,-3.7959,0;-8.3906,5.2398,0;-7.6882,1.302,0;-3.2927,5.1333,0;-2.5903,1.1954,0;-7.337,-.667,0;-5.2616,4.7821,0;-6.5282,.4931,0;-4.1015,3.9732,0;-7.5126,.3175,0;-4.2771,4.9577,0;-1.36,.5838,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;-1.0404,1.9719,0;-3.2577,-2.0939,0;-2.3173,-2.4341,0;-2.9576,-2.7342,0;1.0033,3.3177,0;1.9417,2.9719,0;-6.9514,-5.6771,0;-5.9669,-5.5015,0;-10.2717,4.3964,0;-10.0961,3.412,0;-7.6537,-1.7392,0;-6.6692,-1.5636,0;-6.1583,4.1143,0;-6.3338,5.0988,0;-5.4559,.1764,0;-5.6315,1.1609,0;-3.4337,3.0766,0;-4.4182,2.901,0;-7.1269,-4.6926,0;-9.2872,4.572,0;-7.4781,-2.7237,0;-7.3183,4.9232,0;-4.4714,.352,0;-4.2426,1.9165,0;-6.3181,-3.5326,0;-8.1272,3.7631,0;-3.487,.5276,0;-1.1407,-1.5305,0;.9521,-1.8113,0;2.9122,.4164,0;1.4983,4.4674,0;-6.6659,-6.8959,0;-11.4905,4.111,0;-5.3281,-4.8116,0;-9.4062,2.7732,0;-5.8313,-1.9901,0;-6.5847,3.2764,0;-5.205,1.9988,0;-2.5958,2.6501,0;-7.9648,-4.2661,0;-8.8607,5.4099,0;-8.1584,1.4721,0;-2.9705,4.7509,0;
Duplicates	ChEBI194113_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194113_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194113_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194113_s0.sdf