CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186048_s0 (100613)

Formula C₃₁H₅₇O₁₂P

MW 652.76

InChIKey XZNBERHATFTSDO-TVVGNCBLNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 101

Number_Heavy_Atoms 44

Number_Rings 1

Number_Bonds 101

Rotat_Bonds 33

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 3

XLogP3 0

XLogP 3.63

logP 3.5847

PSA 213.25

MR 168.32

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -654.33408

PM7_Total_Energy_ev -8300.7862

PM7_Electronic_Energy_ev -97043.76113

PM7_Dipole_Debye 2.66136

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.563

PM7_LUMO_Energy_ev -0.919

PM7_COSMO_Area_square_ang 554.25

PM7_COSMO_Volue_cubic_ang 828.34

PM7_Electron_Affinity_ev 0.919

PM7_Ionization_Energy_ev 9.563

PM7_Energy_Gap_ev 8.644

PM7_Global_Hardness_ev 4.322

PM7_Global_Softness_ev 0.23137436372049977

PM7_Chemical_Potential_ev -5.241

PM7_Electronigativity_ev 5.241

PM7_Back_Donation_Energy_ev -1.0805

PM7_Electrophilicity_ev 3.1777048819990745

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] (13~{Z},16~{Z})-docosa-13,16-dienoate

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

Canonical_SMILES CCCCC/C=CC/C=CCCCCCCCCCCCC(=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/C31H57O12P/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/h6-7,9-10,24,26-32,34-38H,2-5,8,11-23H2,1H3,(H,39,40)/f/h39H

InChI_3D 1S/C31H57O12P/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/h6-7,9-10,24,26-32,34-38H,2-5,8,11-23H2,1H3,(H,39,40)/b7-6-,10-9-/t24-,26-,27-,28+,29+,30-,31-/m1/s1

AuxInfo 1/1/N:12,17,21,18,14,3,1,13,2,4,15,19,22,24,26,28,27,25,23,20,16,29,30,31,5,6,7,8,9,10,11,39,32,34,35,36,37,38,33,40,41,43,42,44/E:(27,28)(29,30)(35,36)(37,38)(39,40)/F:12,17,21,18,14,3,1,13,2,4,15,19,22,24,26,28,27,25,23,20,16,29,30,31,5,6,7,8,9,10,11,39,32,34,35,36,37,38,40,33,41,43,42,44/E:(27,28)(29,30)(35,36)(37,38)/rA:101cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;s6;s6;s7;s8;s9s10;;s1s2;s3;s4;s5;s12;s14;s15;s16;s17s18;s19;s20;s22;s23;s24;s25;s26s27;;;s29s30;d5;;s6;s7;s8;s9;s10;s31;;s5s29;s11;s30;d33s40s42s43;s1;s2;s3;s4;s6;s7;s8;s9;s10;s11;s12;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:13.5238,16.9994,0;11.9942,15.7108,0;14.4641,16.6592,0;11.0538,16.051,0;1.8765,8.3195,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;18.288,19.8807,0;12.759,16.3551,0;15.2289,17.3035,0;10.2891,15.4067,0;2.6413,8.9638,0;17.5232,19.2364,0;15.9937,17.9478,0;9.5243,14.7624,0;3.4061,9.6081,0;16.7585,18.5921,0;8.7595,14.1181,0;4.1708,10.2524,0;7.9947,13.4738,0;4.9356,10.8966,0;7.23,12.8295,0;5.7004,11.5409,0;6.4652,12.1852,0;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;13.436,17.4916,0;12.082,15.2186,0;14.5519,16.167,0;10.9661,16.5432,0;-.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;17.9659,20.2631,0;18.6102,19.4983,0;18.6704,20.2028,0;13.0811,15.9727,0;12.4368,16.7375,0;14.9068,17.6859,0;15.5511,16.9211,0;10.6112,15.0243,0;9.9669,15.7891,0;2.3191,9.3462,0;2.9634,8.5814,0;17.8454,18.854,0;17.2011,19.6188,0;15.6715,18.3302,0;16.3158,17.5654,0;9.8464,14.38,0;9.2021,15.1448,0;3.0839,9.9904,0;3.7282,9.2257,0;17.0806,18.2097,0;16.4363,18.9745,0;9.0817,13.7357,0;8.4374,14.5005,0;3.8487,10.6347,0;4.493,9.87,0;8.3169,13.0914,0;7.6726,13.8562,0;4.6135,11.279,0;5.2578,10.5143,0;7.5521,12.4471,0;6.9078,13.2119,0;5.3782,11.9233,0;6.0225,11.1585,0;6.7873,11.8028,0;6.143,12.5676,0;.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 ChEBI186048_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186048_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186048_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186048_s0.sdf

Formula	C₃₁H₅₇O₁₂P
MW	652.76
InChIKey	XZNBERHATFTSDO-TVVGNCBLNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	101
Number_Heavy_Atoms	44
Number_Rings	1
Number_Bonds	101
Rotat_Bonds	33
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	3
XLogP3	0
XLogP	3.63
logP	3.5847
PSA	213.25
MR	168.32
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-654.33408
PM7_Total_Energy_ev	-8300.7862
PM7_Electronic_Energy_ev	-97043.76113
PM7_Dipole_Debye	2.66136
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.563
PM7_LUMO_Energy_ev	-0.919
PM7_COSMO_Area_square_ang	554.25
PM7_COSMO_Volue_cubic_ang	828.34
PM7_Electron_Affinity_ev	0.919
PM7_Ionization_Energy_ev	9.563
PM7_Energy_Gap_ev	8.644
PM7_Global_Hardness_ev	4.322
PM7_Global_Softness_ev	0.23137436372049977
PM7_Chemical_Potential_ev	-5.241
PM7_Electronigativity_ev	5.241
PM7_Back_Donation_Energy_ev	-1.0805
PM7_Electrophilicity_ev	3.1777048819990745
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] (13~{Z},16~{Z})-docosa-13,16-dienoate
SMILES	C(=CCCCCC)CC=CCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OC1C(C(C(C(C1O)O)O)O)O)O
Canonical_SMILES	CCCCC/C=CC/C=CCCCCCCCCCCCC(=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/C31H57O12P/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/h6-7,9-10,24,26-32,34-38H,2-5,8,11-23H2,1H3,(H,39,40)/f/h39H
InChI_3D	1S/C31H57O12P/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/h6-7,9-10,24,26-32,34-38H,2-5,8,11-23H2,1H3,(H,39,40)/b7-6-,10-9-/t24-,26-,27-,28+,29+,30-,31-/m1/s1
AuxInfo	1/1/N:12,17,21,18,14,3,1,13,2,4,15,19,22,24,26,28,27,25,23,20,16,29,30,31,5,6,7,8,9,10,11,39,32,34,35,36,37,38,33,40,41,43,42,44/E:(27,28)(29,30)(35,36)(37,38)(39,40)/F:12,17,21,18,14,3,1,13,2,4,15,19,22,24,26,28,27,25,23,20,16,29,30,31,5,6,7,8,9,10,11,39,32,34,35,36,37,38,40,33,41,43,42,44/E:(27,28)(29,30)(35,36)(37,38)/rA:101cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;s6;s6;s7;s8;s9s10;;s1s2;s3;s4;s5;s12;s14;s15;s16;s17s18;s19;s20;s22;s23;s24;s25;s26s27;;;s29s30;d5;;s6;s7;s8;s9;s10;s31;;s5s29;s11;s30;d33s40s42s43;s1;s2;s3;s4;s6;s7;s8;s9;s10;s11;s12;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:13.5238,16.9994,0;11.9942,15.7108,0;14.4641,16.6592,0;11.0538,16.051,0;1.8765,8.3195,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;18.288,19.8807,0;12.759,16.3551,0;15.2289,17.3035,0;10.2891,15.4067,0;2.6413,8.9638,0;17.5232,19.2364,0;15.9937,17.9478,0;9.5243,14.7624,0;3.4061,9.6081,0;16.7585,18.5921,0;8.7595,14.1181,0;4.1708,10.2524,0;7.9947,13.4738,0;4.9356,10.8966,0;7.23,12.8295,0;5.7004,11.5409,0;6.4652,12.1852,0;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;13.436,17.4916,0;12.082,15.2186,0;14.5519,16.167,0;10.9661,16.5432,0;-.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;17.9659,20.2631,0;18.6102,19.4983,0;18.6704,20.2028,0;13.0811,15.9727,0;12.4368,16.7375,0;14.9068,17.6859,0;15.5511,16.9211,0;10.6112,15.0243,0;9.9669,15.7891,0;2.3191,9.3462,0;2.9634,8.5814,0;17.8454,18.854,0;17.2011,19.6188,0;15.6715,18.3302,0;16.3158,17.5654,0;9.8464,14.38,0;9.2021,15.1448,0;3.0839,9.9904,0;3.7282,9.2257,0;17.0806,18.2097,0;16.4363,18.9745,0;9.0817,13.7357,0;8.4374,14.5005,0;3.8487,10.6347,0;4.493,9.87,0;8.3169,13.0914,0;7.6726,13.8562,0;4.6135,11.279,0;5.2578,10.5143,0;7.5521,12.4471,0;6.9078,13.2119,0;5.3782,11.9233,0;6.0225,11.1585,0;6.7873,11.8028,0;6.143,12.5676,0;.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	ChEBI186048_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186048_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186048_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186048_s0.sdf