CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186807_s0 (101294)

Formula C₃₁H₆₁O₁₂P

MW 656.79

InChIKey UBIJBCGVBZKHCX-TVVGNCBLNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 105

Number_Heavy_Atoms 44

Number_Rings 1

Number_Bonds 105

Rotat_Bonds 35

Unbranched_Chain 21

Chiral_Centers 5

ONatoms 12

HB_Donor 7

HB_Acceptor 9

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 12

Lipinski_Violations 4

XLogP3 0

XLogP 5.34

logP 4.0327

PSA 213.25

MR 169.268

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -697.13477

PM7_Total_Energy_ev -8356.04274

PM7_Electronic_Energy_ev -95387.79266

PM7_Dipole_Debye 7.01793

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.997

PM7_LUMO_Energy_ev -0.702

PM7_COSMO_Area_square_ang 625.76

PM7_COSMO_Volue_cubic_ang 862.44

PM7_Electron_Affinity_ev 0.702

PM7_Ionization_Energy_ev 9.997

PM7_Energy_Gap_ev 9.295

PM7_Global_Hardness_ev 4.6475

PM7_Global_Softness_ev 0.2151694459386767

PM7_Chemical_Potential_ev -5.3495

PM7_Electronigativity_ev 5.3495

PM7_Back_Donation_Energy_ev -1.161875

PM7_Electrophilicity_ev 3.078768181818182

OPENEYE_Name [(2~{R})-2-hydroxy-3-[hydroxy-[(2~{R},3~{S},5~{R},6~{S})-2,3,4,5,6-pentahydroxycyclohexoxy]phosphoryl]oxy-propyl] docosanoate

SMILES C(=O)(CCCCCCCCCCCCCCCCCCCCC)OCC(COP(=O)(O)OC1C(C(C(C(C1O)O)O)O)O)O

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

InChI 1/C31H61O12P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25(33)41-22-24(32)23-42-44(39,40)43-31-29(37)27(35)26(34)28(36)30(31)38/h24,26-32,34-38H,2-23H2,1H3,(H,39,40)/f/h39H

InChI_3D 1S/C31H61O12P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25(33)41-22-24(32)23-42-44(39,40)43-31-29(37)27(35)26(34)28(36)30(31)38/h24,26-32,34-38H,2-23H2,1H3,(H,39,40)/t24-,26-,27-,28+,29+,30-,31-/m1/s1

AuxInfo 1/1/N:8,10,12,14,16,18,20,22,24,26,28,27,25,23,21,19,17,15,13,11,9,29,30,31,1,2,3,4,5,6,7,39,32,34,35,36,37,38,33,40,41,43,42,44/E:(27,28)(29,30)(35,36)(37,38)(39,40)/F:8,10,12,14,16,18,20,22,24,26,28,27,25,23,21,19,17,15,13,11,9,29,30,31,1,2,3,4,5,6,7,39,32,34,35,36,37,38,40,33,41,43,42,44/E:(27,28)(29,30)(35,36)(37,38)/rA:105cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5s6;;s1;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26s27;;;s29s30;d1;;s2;s3;s4;s5;s6;s31;;s1s29;s7;s30;d33s40s42s43;s2;s3;s4;s5;s6;s7;s8;s8;s8;s9;s9;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;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s34;s35;s36;s37;s38;s39;s40;/rC:1.8765,8.3195,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;17.9369,21.8496,0;2.6413,8.9638,0;17.1721,21.2053,0;3.4061,9.6081,0;16.4073,20.561,0;4.1708,10.2524,0;15.6425,19.9167,0;4.9356,10.8966,0;14.8777,19.2725,0;5.7004,11.5409,0;14.113,18.6282,0;6.4652,12.1852,0;13.3482,17.9839,0;7.23,12.8295,0;12.5834,17.3396,0;7.9947,13.4738,0;11.8186,16.6953,0;8.7595,14.1181,0;11.0538,16.051,0;9.5243,14.7624,0;10.2891,15.4067,0;1.2873,6.6907,0;-.2422,5.4021,0;.5225,6.0464,0;.9361,8.6596,0;-2.5366,3.4692,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;-2.5903,1.1954,0;1.4725,3.1448,0;1.1668,5.2816,0;-2.4161,4.8783,0;2.0521,7.335,0;-1.1275,3.3488,0;-1.007,4.7578,0;-1.7718,4.1135,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.0404,1.9719,0;1.3597,1.4149,0;.3221,2.3928,0;17.6147,22.232,0;18.259,21.4672,0;18.3192,22.1718,0;2.3191,9.3462,0;2.9634,8.5814,0;17.4942,20.8229,0;16.8499,21.5877,0;3.0839,9.9904,0;3.7282,9.2257,0;16.7294,20.1786,0;16.0852,20.9434,0;3.8487,10.6347,0;4.493,9.87,0;15.9647,19.5344,0;15.3204,20.2991,0;4.6135,11.279,0;5.2578,10.5143,0;15.1999,18.8901,0;14.5556,19.6548,0;5.3782,11.9233,0;6.0225,11.1585,0;14.4351,18.2458,0;13.7908,19.0105,0;6.143,12.5676,0;6.7873,11.8028,0;13.6703,17.6015,0;13.026,18.3663,0;6.9078,13.2119,0;7.5521,12.4471,0;12.9056,16.9572,0;12.2613,17.722,0;7.6726,13.8562,0;8.3169,13.0914,0;12.1408,16.3129,0;11.4965,17.0777,0;8.4374,14.5005,0;9.0817,13.7357,0;11.376,15.6686,0;10.7317,16.4334,0;9.2021,15.1448,0;9.8464,14.38,0;10.6112,15.0243,0;9.9669,15.7891,0;.9652,7.0731,0;1.6095,6.3083,0;.0799,5.0197,0;-.5644,5.7845,0;.2004,6.4288,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;-2.9125,1.5778,0;1.9652,3.2297,0;1.6591,5.3694,0;-2.9083,4.7905,0;

Duplicates ChEBI186807_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186807_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186807_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186807_s0.sdf

Formula	C₃₁H₆₁O₁₂P
MW	656.79
InChIKey	UBIJBCGVBZKHCX-TVVGNCBLNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	105
Number_Heavy_Atoms	44
Number_Rings	1
Number_Bonds	105
Rotat_Bonds	35
Unbranched_Chain	21
Chiral_Centers	5
ONatoms	12
HB_Donor	7
HB_Acceptor	9
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	12
Lipinski_Violations	4
XLogP3	0
XLogP	5.34
logP	4.0327
PSA	213.25
MR	169.268
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-697.13477
PM7_Total_Energy_ev	-8356.04274
PM7_Electronic_Energy_ev	-95387.79266
PM7_Dipole_Debye	7.01793
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.997
PM7_LUMO_Energy_ev	-0.702
PM7_COSMO_Area_square_ang	625.76
PM7_COSMO_Volue_cubic_ang	862.44
PM7_Electron_Affinity_ev	0.702
PM7_Ionization_Energy_ev	9.997
PM7_Energy_Gap_ev	9.295
PM7_Global_Hardness_ev	4.6475
PM7_Global_Softness_ev	0.2151694459386767
PM7_Chemical_Potential_ev	-5.3495
PM7_Electronigativity_ev	5.3495
PM7_Back_Donation_Energy_ev	-1.161875
PM7_Electrophilicity_ev	3.078768181818182
OPENEYE_Name	[(2~{R})-2-hydroxy-3-[hydroxy-[(2~{R},3~{S},5~{R},6~{S})-2,3,4,5,6-pentahydroxycyclohexoxy]phosphoryl]oxy-propyl] docosanoate
SMILES	C(=O)(CCCCCCCCCCCCCCCCCCCCC)OCC(COP(=O)(O)OC1C(C(C(C(C1O)O)O)O)O)O
Canonical_SMILES	CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P@@](=O)(O[C@@H]1[C@@H](O)[C@H](O)[C@H]([C@@H]([C@H]1O)O)O)O)O
InChI	1/C31H61O12P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25(33)41-22-24(32)23-42-44(39,40)43-31-29(37)27(35)26(34)28(36)30(31)38/h24,26-32,34-38H,2-23H2,1H3,(H,39,40)/f/h39H
InChI_3D	1S/C31H61O12P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25(33)41-22-24(32)23-42-44(39,40)43-31-29(37)27(35)26(34)28(36)30(31)38/h24,26-32,34-38H,2-23H2,1H3,(H,39,40)/t24-,26-,27-,28+,29+,30-,31-/m1/s1
AuxInfo	1/1/N:8,10,12,14,16,18,20,22,24,26,28,27,25,23,21,19,17,15,13,11,9,29,30,31,1,2,3,4,5,6,7,39,32,34,35,36,37,38,33,40,41,43,42,44/E:(27,28)(29,30)(35,36)(37,38)(39,40)/F:8,10,12,14,16,18,20,22,24,26,28,27,25,23,21,19,17,15,13,11,9,29,30,31,1,2,3,4,5,6,7,39,32,34,35,36,37,38,40,33,41,43,42,44/E:(27,28)(29,30)(35,36)(37,38)/rA:105cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5s6;;s1;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26s27;;;s29s30;d1;;s2;s3;s4;s5;s6;s31;;s1s29;s7;s30;d33s40s42s43;s2;s3;s4;s5;s6;s7;s8;s8;s8;s9;s9;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;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s34;s35;s36;s37;s38;s39;s40;/rC:1.8765,8.3195,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;17.9369,21.8496,0;2.6413,8.9638,0;17.1721,21.2053,0;3.4061,9.6081,0;16.4073,20.561,0;4.1708,10.2524,0;15.6425,19.9167,0;4.9356,10.8966,0;14.8777,19.2725,0;5.7004,11.5409,0;14.113,18.6282,0;6.4652,12.1852,0;13.3482,17.9839,0;7.23,12.8295,0;12.5834,17.3396,0;7.9947,13.4738,0;11.8186,16.6953,0;8.7595,14.1181,0;11.0538,16.051,0;9.5243,14.7624,0;10.2891,15.4067,0;1.2873,6.6907,0;-.2422,5.4021,0;.5225,6.0464,0;.9361,8.6596,0;-2.5366,3.4692,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;-2.5903,1.1954,0;1.4725,3.1448,0;1.1668,5.2816,0;-2.4161,4.8783,0;2.0521,7.335,0;-1.1275,3.3488,0;-1.007,4.7578,0;-1.7718,4.1135,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.0404,1.9719,0;1.3597,1.4149,0;.3221,2.3928,0;17.6147,22.232,0;18.259,21.4672,0;18.3192,22.1718,0;2.3191,9.3462,0;2.9634,8.5814,0;17.4942,20.8229,0;16.8499,21.5877,0;3.0839,9.9904,0;3.7282,9.2257,0;16.7294,20.1786,0;16.0852,20.9434,0;3.8487,10.6347,0;4.493,9.87,0;15.9647,19.5344,0;15.3204,20.2991,0;4.6135,11.279,0;5.2578,10.5143,0;15.1999,18.8901,0;14.5556,19.6548,0;5.3782,11.9233,0;6.0225,11.1585,0;14.4351,18.2458,0;13.7908,19.0105,0;6.143,12.5676,0;6.7873,11.8028,0;13.6703,17.6015,0;13.026,18.3663,0;6.9078,13.2119,0;7.5521,12.4471,0;12.9056,16.9572,0;12.2613,17.722,0;7.6726,13.8562,0;8.3169,13.0914,0;12.1408,16.3129,0;11.4965,17.0777,0;8.4374,14.5005,0;9.0817,13.7357,0;11.376,15.6686,0;10.7317,16.4334,0;9.2021,15.1448,0;9.8464,14.38,0;10.6112,15.0243,0;9.9669,15.7891,0;.9652,7.0731,0;1.6095,6.3083,0;.0799,5.0197,0;-.5644,5.7845,0;.2004,6.4288,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;-2.9125,1.5778,0;1.9652,3.2297,0;1.6591,5.3694,0;-2.9083,4.7905,0;
Duplicates	ChEBI186807_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186807_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186807_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186807_s0.sdf