CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185811_s0 (100399)

Formula C₂₃H₄₅O₁₂P

MW 544.58

InChIKey FEWCZOSQEKFJGK-VJSLDGLSNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 81

Number_Heavy_Atoms 36

Number_Rings 1

Number_Bonds 81

Rotat_Bonds 27

Unbranched_Chain 13

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 3

XLogP3 0

XLogP 1.39

logP 0.9119

PSA 213.25

MR 130.812

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -654.77656

PM7_Total_Energy_ev -7156.44748

PM7_Electronic_Energy_ev -71399.6534

PM7_Dipole_Debye 3.26122

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.089

PM7_LUMO_Energy_ev -0.861

PM7_COSMO_Area_square_ang 497.96

PM7_COSMO_Volue_cubic_ang 675.41

PM7_Electron_Affinity_ev 0.861

PM7_Ionization_Energy_ev 10.089

PM7_Energy_Gap_ev 9.228

PM7_Global_Hardness_ev 4.614

PM7_Global_Softness_ev 0.21673168617251842

PM7_Chemical_Potential_ev -5.475

PM7_Electronigativity_ev 5.475

PM7_Back_Donation_Energy_ev -1.1535

PM7_Electrophilicity_ev 3.248333875162549

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] tetradecanoate

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

Canonical_SMILES CCCCCCCCCCCCCC(=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/C23H45O12P/c1-2-3-4-5-6-7-8-9-10-11-12-13-17(25)33-14-16(24)15-34-36(31,32)35-23-21(29)19(27)18(26)20(28)22(23)30/h16,18-24,26-30H,2-15H2,1H3,(H,31,32)/f/h31H

InChI_3D 1S/C23H45O12P/c1-2-3-4-5-6-7-8-9-10-11-12-13-17(25)33-14-16(24)15-34-36(31,32)35-23-21(29)19(27)18(26)20(28)22(23)30/h16,18-24,26-30H,2-15H2,1H3,(H,31,32)/t16-,18-,19-,20+,21+,22-,23-/m1/s1

AuxInfo 1/1/N:8,10,12,14,16,18,20,19,17,15,13,11,9,21,22,23,1,2,3,4,5,6,7,31,24,26,27,28,29,30,25,32,33,35,34,36/E:(19,20)(21,22)(27,28)(29,30)(31,32)/F:8,10,12,14,16,18,20,19,17,15,13,11,9,21,22,23,1,2,3,4,5,6,7,31,24,26,27,28,29,30,32,25,33,35,34,36/E:(19,20)(21,22)(27,28)(29,30)/rA:81cCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5s6;;s1;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18s19;;;s21s22;d1;;s2;s3;s4;s5;s6;s23;;s1s21;s7;s22;d25s32s34s35;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;s26;s27;s28;s29;s30;s31;s32;/rC:1.8765,8.3195,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;11.8186,16.6953,0;2.6413,8.9638,0;11.0538,16.051,0;3.4061,9.6081,0;10.2891,15.4067,0;4.1708,10.2524,0;9.5243,14.7624,0;4.9356,10.8966,0;8.7595,14.1181,0;5.7004,11.5409,0;7.9947,13.4738,0;6.4652,12.1852,0;7.23,12.8295,0;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;11.4965,17.0777,0;12.1408,16.3129,0;12.201,17.0174,0;2.3191,9.3462,0;2.9634,8.5814,0;11.376,15.6686,0;10.7317,16.4334,0;3.0839,9.9904,0;3.7282,9.2257,0;10.6112,15.0243,0;9.9669,15.7891,0;3.8487,10.6347,0;4.493,9.87,0;9.8464,14.38,0;9.2021,15.1448,0;4.6135,11.279,0;5.2578,10.5143,0;9.0817,13.7357,0;8.4374,14.5005,0;5.3782,11.9233,0;6.0225,11.1585,0;8.3169,13.0914,0;7.6726,13.8562,0;6.143,12.5676,0;6.7873,11.8028,0;7.5521,12.4471,0;6.9078,13.2119,0;.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 ChEBI185811_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185811_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185811_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185811_s0.sdf

Formula	C₂₃H₄₅O₁₂P
MW	544.58
InChIKey	FEWCZOSQEKFJGK-VJSLDGLSNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	81
Number_Heavy_Atoms	36
Number_Rings	1
Number_Bonds	81
Rotat_Bonds	27
Unbranched_Chain	13
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	3
XLogP3	0
XLogP	1.39
logP	0.9119
PSA	213.25
MR	130.812
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-654.77656
PM7_Total_Energy_ev	-7156.44748
PM7_Electronic_Energy_ev	-71399.6534
PM7_Dipole_Debye	3.26122
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.089
PM7_LUMO_Energy_ev	-0.861
PM7_COSMO_Area_square_ang	497.96
PM7_COSMO_Volue_cubic_ang	675.41
PM7_Electron_Affinity_ev	0.861
PM7_Ionization_Energy_ev	10.089
PM7_Energy_Gap_ev	9.228
PM7_Global_Hardness_ev	4.614
PM7_Global_Softness_ev	0.21673168617251842
PM7_Chemical_Potential_ev	-5.475
PM7_Electronigativity_ev	5.475
PM7_Back_Donation_Energy_ev	-1.1535
PM7_Electrophilicity_ev	3.248333875162549
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] tetradecanoate
SMILES	C(=O)(CCCCCCCCCCCCC)OCC(COP(=O)(O)OC1C(C(C(C(C1O)O)O)O)O)O
Canonical_SMILES	CCCCCCCCCCCCCC(=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/C23H45O12P/c1-2-3-4-5-6-7-8-9-10-11-12-13-17(25)33-14-16(24)15-34-36(31,32)35-23-21(29)19(27)18(26)20(28)22(23)30/h16,18-24,26-30H,2-15H2,1H3,(H,31,32)/f/h31H
InChI_3D	1S/C23H45O12P/c1-2-3-4-5-6-7-8-9-10-11-12-13-17(25)33-14-16(24)15-34-36(31,32)35-23-21(29)19(27)18(26)20(28)22(23)30/h16,18-24,26-30H,2-15H2,1H3,(H,31,32)/t16-,18-,19-,20+,21+,22-,23-/m1/s1
AuxInfo	1/1/N:8,10,12,14,16,18,20,19,17,15,13,11,9,21,22,23,1,2,3,4,5,6,7,31,24,26,27,28,29,30,25,32,33,35,34,36/E:(19,20)(21,22)(27,28)(29,30)(31,32)/F:8,10,12,14,16,18,20,19,17,15,13,11,9,21,22,23,1,2,3,4,5,6,7,31,24,26,27,28,29,30,32,25,33,35,34,36/E:(19,20)(21,22)(27,28)(29,30)/rA:81cCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5s6;;s1;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18s19;;;s21s22;d1;;s2;s3;s4;s5;s6;s23;;s1s21;s7;s22;d25s32s34s35;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;s26;s27;s28;s29;s30;s31;s32;/rC:1.8765,8.3195,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;11.8186,16.6953,0;2.6413,8.9638,0;11.0538,16.051,0;3.4061,9.6081,0;10.2891,15.4067,0;4.1708,10.2524,0;9.5243,14.7624,0;4.9356,10.8966,0;8.7595,14.1181,0;5.7004,11.5409,0;7.9947,13.4738,0;6.4652,12.1852,0;7.23,12.8295,0;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;11.4965,17.0777,0;12.1408,16.3129,0;12.201,17.0174,0;2.3191,9.3462,0;2.9634,8.5814,0;11.376,15.6686,0;10.7317,16.4334,0;3.0839,9.9904,0;3.7282,9.2257,0;10.6112,15.0243,0;9.9669,15.7891,0;3.8487,10.6347,0;4.493,9.87,0;9.8464,14.38,0;9.2021,15.1448,0;4.6135,11.279,0;5.2578,10.5143,0;9.0817,13.7357,0;8.4374,14.5005,0;5.3782,11.9233,0;6.0225,11.1585,0;8.3169,13.0914,0;7.6726,13.8562,0;6.143,12.5676,0;6.7873,11.8028,0;7.5521,12.4471,0;6.9078,13.2119,0;.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	ChEBI185811_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185811_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185811_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185811_s0.sdf