CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI45006_s0 (13473)

Formula C₂₅H₄₉O₁₉P₃

MW 746.57

InChIKey XLNCEHRXXWQMPK-BOGPDMOONA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 96

Number_Heavy_Atoms 47

Number_Rings 1

Number_Bonds 96

Rotat_Bonds 34

Unbranched_Chain 7

Chiral_Centers 7

ONatoms 19

HB_Donor 8

HB_Acceptor 13

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 8

Lipinski_HB_Acceptors 19

Lipinski_Violations 3

XLogP3 0

XLogP 1.27

logP 1.7167

PSA 332

MR 162.37

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -1091.31893

PM7_Total_Energy_ev -9880.49854

PM7_Electronic_Energy_ev -110317.14189

PM7_Dipole_Debye 4.95307

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.804

PM7_LUMO_Energy_ev -0.783

PM7_COSMO_Area_square_ang 610.24

PM7_COSMO_Volue_cubic_ang 837.27

PM7_Electron_Affinity_ev 0.783

PM7_Ionization_Energy_ev 9.804

PM7_Energy_Gap_ev 9.021

PM7_Global_Hardness_ev 4.5105

PM7_Global_Softness_ev 0.2217049107637734

PM7_Chemical_Potential_ev -5.2935

PM7_Electronigativity_ev 5.2935

PM7_Back_Donation_Energy_ev -1.127625

PM7_Electrophilicity_ev 3.1062124210176254

OPENEYE_Name [(2~{S})-3-[hydroxy-[(1~{R},2~{R},3~{S},4~{R},5~{R},6~{S})-2,3,6-trihydroxy-4,5-diphosphonooxy-cyclohexoxy]phosphoryl]oxy-2-octanoyloxy-propyl] octanoate

SMILES C(=O)(CCCCCCC)OCC(COP(=O)(O)OC1C(C(C(C(C1O)OP(=O)(O)O)OP(=O)(O)O)O)O)OC(=O)CCCCCCC

Canonical_SMILES CCCCCCCC(=O)O[C@H](CO[P@@](=O)(O[C@@H]1[C@H](O)[C@H](O)[C@H]([C@@H]([C@H]1O)OP(=O)(O)O)OP(=O)(O)O)O)COC(=O)CCCCCCC

InChI 1/C25H49O19P3/c1-3-5-7-9-11-13-18(26)39-15-17(41-19(27)14-12-10-8-6-4-2)16-40-47(37,38)44-23-20(28)21(29)24(42-45(31,32)33)25(22(23)30)43-46(34,35)36/h17,20-25,28-30H,3-16H2,1-2H3,(H,37,38)(H2,31,32,33)(H2,34,35,36)/f/h31-32,34-35,37H

InChI_3D 1S/C25H49O19P3/c1-3-5-7-9-11-13-18(26)39-15-17(41-19(27)14-12-10-8-6-4-2)16-40-47(37,38)44-23-20(28)21(29)24(42-45(31,32)33)25(22(23)30)43-46(34,35)36/h17,20-25,28-30H,3-16H2,1-2H3,(H,37,38)(H2,31,32,33)(H2,34,35,36)/t17-,20+,21-,22-,23+,24+,25+/m0/s1

AuxInfo 1/1/N:9,10,13,14,17,18,21,22,19,20,15,16,11,12,23,24,25,1,2,3,4,5,6,7,8,26,27,31,32,33,28,34,35,29,36,37,30,38,39,44,40,41,42,43,45,46,47/E:(31,32,33)(34,35,36)(37,38)/F:9,10,13,14,17,18,21,22,19,20,15,16,11,12,23,24,25,1,2,3,4,5,6,7,8,26,27,31,32,33,34,35,28,36,37,29,38,30,39,44,40,41,42,43,45,46,47/E:(31,32)(34,35)/rA:96cCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOOOPPPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s3s5;s4;s5s7;;;s1;s2;s9;s10;s11;s12;s13;s14;s15;s16;s17s19;s18s20;;;s23s24;d1;d2;;;;s3;s4;s5;;;;;;s1s23;s2s25;s7;s8;s6;s24;d28s34s35s41;d29s36s37s42;d30s38s43s44;s3;s4;s5;s6;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s31;s32;s33;s34;s35;s36;s37;s38;/rC:2.9343,-4.724,0;4.9826,-2.706,0;;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;-3.6413,-2.3235,0;11.8774,-1.4971,0;1.9949,-4.3811,0;5.9675,-2.5333,0;-2.7019,-2.6665,0;10.8924,-1.6698,0;1.0555,-4.0382,0;6.9525,-2.3606,0;-1.7625,-3.0094,0;9.9074,-1.8425,0;.1162,-3.6952,0;7.9375,-2.1879,0;-.8232,-3.3523,0;8.9225,-2.0152,0;3.5282,-3.097,0;3.1828,-1.1271,0;3.3555,-2.112,0;3.107,-5.709,0;4.6396,-3.6454,0;-4.5592,.8443,0;-2.4161,4.8783,0;2.6648,1.8279,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;1.4725,3.1448,0;-3.7504,2.0043,0;-3.3992,.0354,0;-1.007,4.7578,0;-2.5366,3.4692,0;3.8224,1.0156,0;3.7009,-4.082,0;4.3405,-1.9393,0;-2.5903,1.1954,0;-1.1275,3.3488,0;1.8525,.6702,0;3.0101,-.1421,0;-3.5748,1.0198,0;-1.7718,4.1135,0;2.8375,.8429,0;-.321,-.3833,0;-1.36,.5838,0;1.3597,1.4149,0;1.0376,.0273,0;-1.0404,1.9719,0;.3221,2.3928,0;-3.8127,-2.7932,0;-3.4698,-1.8538,0;-4.1109,-2.1521,0;11.791,-1.0046,0;11.9637,-1.9896,0;12.3699,-1.4108,0;1.8234,-4.8508,0;2.1664,-3.9114,0;6.0539,-3.0258,0;5.8812,-2.0408,0;-2.5304,-2.1968,0;-2.8734,-3.1361,0;10.9788,-2.1623,0;10.8061,-1.1773,0;.8841,-4.5079,0;1.227,-3.5685,0;7.0389,-2.8531,0;6.8662,-1.8681,0;-1.5911,-2.5397,0;-1.934,-3.4791,0;9.9938,-2.335,0;9.8211,-1.35,0;-.0553,-4.1649,0;.2876,-3.2256,0;7.8511,-1.6954,0;8.0238,-2.6804,0;-.6517,-2.8826,0;-.9946,-3.822,0;9.0088,-2.5077,0;8.8361,-1.5227,0;3.0357,-3.1834,0;4.0207,-3.0107,0;2.6904,-1.2134,0;3.6753,-1.0407,0;2.863,-2.1984,0;.9521,-1.8113,0;-1.1407,-1.5305,0;1.9652,3.2297,0;-4.2205,2.1744,0;-2.929,-.1347,0;-1.0948,5.2501,0;-2.4488,2.977,0;3.9939,1.4853,0;

Duplicates ChEBI45006_s0;ChEBI84240_s0;ChEBI84241_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000045000-0000045249/ChEBI45006_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000045000-0000045249/ChEBI45006_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000045000-0000045249/ChEBI45006_s0.sdf

Formula	C₂₅H₄₉O₁₉P₃
MW	746.57
InChIKey	XLNCEHRXXWQMPK-BOGPDMOONA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	96
Number_Heavy_Atoms	47
Number_Rings	1
Number_Bonds	96
Rotat_Bonds	34
Unbranched_Chain	7
Chiral_Centers	7
ONatoms	19
HB_Donor	8
HB_Acceptor	13
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	8
Lipinski_HB_Acceptors	19
Lipinski_Violations	3
XLogP3	0
XLogP	1.27
logP	1.7167
PSA	332
MR	162.37
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-1091.31893
PM7_Total_Energy_ev	-9880.49854
PM7_Electronic_Energy_ev	-110317.14189
PM7_Dipole_Debye	4.95307
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.804
PM7_LUMO_Energy_ev	-0.783
PM7_COSMO_Area_square_ang	610.24
PM7_COSMO_Volue_cubic_ang	837.27
PM7_Electron_Affinity_ev	0.783
PM7_Ionization_Energy_ev	9.804
PM7_Energy_Gap_ev	9.021
PM7_Global_Hardness_ev	4.5105
PM7_Global_Softness_ev	0.2217049107637734
PM7_Chemical_Potential_ev	-5.2935
PM7_Electronigativity_ev	5.2935
PM7_Back_Donation_Energy_ev	-1.127625
PM7_Electrophilicity_ev	3.1062124210176254
OPENEYE_Name	[(2~{S})-3-[hydroxy-[(1~{R},2~{R},3~{S},4~{R},5~{R},6~{S})-2,3,6-trihydroxy-4,5-diphosphonooxy-cyclohexoxy]phosphoryl]oxy-2-octanoyloxy-propyl] octanoate
SMILES	C(=O)(CCCCCCC)OCC(COP(=O)(O)OC1C(C(C(C(C1O)OP(=O)(O)O)OP(=O)(O)O)O)O)OC(=O)CCCCCCC
Canonical_SMILES	CCCCCCCC(=O)O[C@H](CO[P@@](=O)(O[C@@H]1[C@H](O)[C@H](O)[C@H]([C@@H]([C@H]1O)OP(=O)(O)O)OP(=O)(O)O)O)COC(=O)CCCCCCC
InChI	1/C25H49O19P3/c1-3-5-7-9-11-13-18(26)39-15-17(41-19(27)14-12-10-8-6-4-2)16-40-47(37,38)44-23-20(28)21(29)24(42-45(31,32)33)25(22(23)30)43-46(34,35)36/h17,20-25,28-30H,3-16H2,1-2H3,(H,37,38)(H2,31,32,33)(H2,34,35,36)/f/h31-32,34-35,37H
InChI_3D	1S/C25H49O19P3/c1-3-5-7-9-11-13-18(26)39-15-17(41-19(27)14-12-10-8-6-4-2)16-40-47(37,38)44-23-20(28)21(29)24(42-45(31,32)33)25(22(23)30)43-46(34,35)36/h17,20-25,28-30H,3-16H2,1-2H3,(H,37,38)(H2,31,32,33)(H2,34,35,36)/t17-,20+,21-,22-,23+,24+,25+/m0/s1
AuxInfo	1/1/N:9,10,13,14,17,18,21,22,19,20,15,16,11,12,23,24,25,1,2,3,4,5,6,7,8,26,27,31,32,33,28,34,35,29,36,37,30,38,39,44,40,41,42,43,45,46,47/E:(31,32,33)(34,35,36)(37,38)/F:9,10,13,14,17,18,21,22,19,20,15,16,11,12,23,24,25,1,2,3,4,5,6,7,8,26,27,31,32,33,34,35,28,36,37,29,38,30,39,44,40,41,42,43,45,46,47/E:(31,32)(34,35)/rA:96cCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOOOOOPPPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s3s5;s4;s5s7;;;s1;s2;s9;s10;s11;s12;s13;s14;s15;s16;s17s19;s18s20;;;s23s24;d1;d2;;;;s3;s4;s5;;;;;;s1s23;s2s25;s7;s8;s6;s24;d28s34s35s41;d29s36s37s42;d30s38s43s44;s3;s4;s5;s6;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s31;s32;s33;s34;s35;s36;s37;s38;/rC:2.9343,-4.724,0;4.9826,-2.706,0;;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;-3.6413,-2.3235,0;11.8774,-1.4971,0;1.9949,-4.3811,0;5.9675,-2.5333,0;-2.7019,-2.6665,0;10.8924,-1.6698,0;1.0555,-4.0382,0;6.9525,-2.3606,0;-1.7625,-3.0094,0;9.9074,-1.8425,0;.1162,-3.6952,0;7.9375,-2.1879,0;-.8232,-3.3523,0;8.9225,-2.0152,0;3.5282,-3.097,0;3.1828,-1.1271,0;3.3555,-2.112,0;3.107,-5.709,0;4.6396,-3.6454,0;-4.5592,.8443,0;-2.4161,4.8783,0;2.6648,1.8279,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;1.4725,3.1448,0;-3.7504,2.0043,0;-3.3992,.0354,0;-1.007,4.7578,0;-2.5366,3.4692,0;3.8224,1.0156,0;3.7009,-4.082,0;4.3405,-1.9393,0;-2.5903,1.1954,0;-1.1275,3.3488,0;1.8525,.6702,0;3.0101,-.1421,0;-3.5748,1.0198,0;-1.7718,4.1135,0;2.8375,.8429,0;-.321,-.3833,0;-1.36,.5838,0;1.3597,1.4149,0;1.0376,.0273,0;-1.0404,1.9719,0;.3221,2.3928,0;-3.8127,-2.7932,0;-3.4698,-1.8538,0;-4.1109,-2.1521,0;11.791,-1.0046,0;11.9637,-1.9896,0;12.3699,-1.4108,0;1.8234,-4.8508,0;2.1664,-3.9114,0;6.0539,-3.0258,0;5.8812,-2.0408,0;-2.5304,-2.1968,0;-2.8734,-3.1361,0;10.9788,-2.1623,0;10.8061,-1.1773,0;.8841,-4.5079,0;1.227,-3.5685,0;7.0389,-2.8531,0;6.8662,-1.8681,0;-1.5911,-2.5397,0;-1.934,-3.4791,0;9.9938,-2.335,0;9.8211,-1.35,0;-.0553,-4.1649,0;.2876,-3.2256,0;7.8511,-1.6954,0;8.0238,-2.6804,0;-.6517,-2.8826,0;-.9946,-3.822,0;9.0088,-2.5077,0;8.8361,-1.5227,0;3.0357,-3.1834,0;4.0207,-3.0107,0;2.6904,-1.2134,0;3.6753,-1.0407,0;2.863,-2.1984,0;.9521,-1.8113,0;-1.1407,-1.5305,0;1.9652,3.2297,0;-4.2205,2.1744,0;-2.929,-.1347,0;-1.0948,5.2501,0;-2.4488,2.977,0;3.9939,1.4853,0;
Duplicates	ChEBI45006_s0;ChEBI84240_s0;ChEBI84241_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000045000-0000045249/ChEBI45006_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000045000-0000045249/ChEBI45006_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000045000-0000045249/ChEBI45006_s0.sdf