CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185900_s0 (100485)

Formula C₃₉H₆₉O₁₃P

MW 776.94

InChIKey ZUOWMZXBFUFSBY-SSTUQHAPNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 122

Number_Heavy_Atoms 53

Number_Rings 1

Number_Bonds 122

Rotat_Bonds 39

Unbranched_Chain 17

Chiral_Centers 5

ONatoms 13

HB_Donor 6

HB_Acceptor 9

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 13

Lipinski_Violations 4

XLogP3 0

XLogP 6.51

logP 6.2721

PSA 219.32

MR 206.425

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -710.9199

PM7_Total_Energy_ev -9740.81398

PM7_Electronic_Energy_ev -132200.19303

PM7_Dipole_Debye 2.586

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.255

PM7_LUMO_Energy_ev -0.878

PM7_COSMO_Area_square_ang 628.84

PM7_COSMO_Volue_cubic_ang 1029.95

PM7_Electron_Affinity_ev 0.878

PM7_Ionization_Energy_ev 9.255

PM7_Energy_Gap_ev 8.377

PM7_Global_Hardness_ev 4.1885

PM7_Global_Softness_ev 0.2387489554733198

PM7_Chemical_Potential_ev -5.0665

PM7_Electronigativity_ev 5.0665

PM7_Back_Donation_Energy_ev -1.047125

PM7_Electrophilicity_ev 3.064273874895547

OPENEYE_Name [(2~{R})-2-dodecanoyloxy-3-[hydroxy-[(2~{R},3~{S},5~{R},6~{S})-2,3,4,5,6-pentahydroxycyclohexoxy]phosphoryl]oxy-propyl] (9~{Z},12~{Z},15~{Z})-octadeca-9,12,15-trienoate

SMILES C(=CCC=CCCCCCCCC(=O)OCC(COP(=O)(O)OC1C(C(C(C(C1O)O)O)O)O)OC(=O)CCCCCCCCCCC)CC=CCC

Canonical_SMILES CCCCCCCCCCCC(=O)O[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)COC(=O)CCCCCCC/C=CC/C=CC/C=CCC

InChI 1/C39H69O13P/c1-3-5-7-9-11-13-14-15-16-17-18-20-21-23-25-27-32(40)49-29-31(51-33(41)28-26-24-22-19-12-10-8-6-4-2)30-50-53(47,48)52-39-37(45)35(43)34(42)36(44)38(39)46/h5,7,11,13,15-16,31,34-39,42-46H,3-4,6,8-10,12,14,17-30H2,1-2H3,(H,47,48)/f/h47H

InChI_3D 1S/C39H69O13P/c1-3-5-7-9-11-13-14-15-16-17-18-20-21-23-25-27-32(40)49-29-31(51-33(41)28-26-24-22-19-12-10-8-6-4-2)30-50-53(47,48)52-39-37(45)35(43)34(42)36(44)38(39)46/h5,7,11,13,15-16,31,34-39,42-46H,3-4,6,8-10,12,14,17-30H2,1-2H3,(H,47,48)/b7-5-,13-11-,16-15-/t31-,34-,35-,36+,37+,38-,39-/m1/s1

AuxInfo 1/1/N:15,16,19,23,5,27,3,31,17,34,1,36,2,18,4,6,20,24,35,28,32,33,29,30,25,26,21,22,37,38,39,7,8,9,10,11,12,13,14,40,41,43,44,45,46,47,42,48,49,52,50,51,53/E:(35,36)(37,38)(43,44)(45,46)(47,48)/F:15,16,19,23,5,27,3,31,17,34,1,36,2,18,4,6,20,24,35,28,32,33,29,30,25,26,21,22,37,38,39,7,8,9,10,11,12,13,14,40,41,43,44,45,46,47,48,42,49,52,50,51,53/E:(35,36)(37,38)(43,44)(45,46)/rA:122cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;;;s9;s9;s10;s11;s12s13;;;s1s3;s2s4;s5s15;s6;s7;s8;s16;s20;s21;s22;s23;s24;s25;s26;s27;s28s29;s30;s31;s33;s34s35;;;s37s38;d7;d8;;s9;s10;s11;s12;s13;;s7s37;s8s39;s14;s38;d42s48s51s52;s1;s2;s3;s4;s5;s6;s9;s10;s11;s12;s13;s14;s15;s15;s15;s16;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;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s43;s44;s45;s46;s47;s48;/rC:11.405,14.0821,0;10.4647,14.4222,0;11.7562,12.1131,0;8.9351,13.1336,0;12.6965,11.773,0;7.9947,13.4738,0;1.8765,8.3195,0;2.1513,5.4572,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;13.0477,9.804,0;5.0113,-2.5939,0;11.5806,13.0976,0;9.6999,13.7779,0;12.8721,10.7885,0;7.23,12.8295,0;2.6413,8.9638,0;2.7956,4.6924,0;5.7761,-1.9496,0;6.4652,12.1852,0;3.4061,9.6081,0;3.4399,3.9277,0;6.5409,-1.3053,0;5.7004,11.5409,0;4.1708,10.2524,0;4.0842,3.1629,0;7.3056,-.661,0;4.9356,10.8966,0;4.7285,2.3981,0;6.6613,.1038,0;5.3728,1.6333,0;6.017,.8686,0;1.2873,6.6907,0;-.2422,5.4021,0;.5225,6.0464,0;.9361,8.6596,0;2.4915,6.3976,0;-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;-2.4161,4.8783,0;2.0521,7.335,0;1.1668,5.2816,0;-1.1275,3.3488,0;-1.007,4.7578,0;-1.7718,4.1135,0;11.7874,14.4042,0;10.3769,14.9145,0;11.3738,11.791,0;9.0229,12.6414,0;13.0789,12.0951,0;7.9069,13.9661,0;-.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;12.5555,9.7162,0;13.54,9.8918,0;13.1355,9.3118,0;5.3334,-2.9763,0;4.6891,-2.2115,0;4.6289,-2.916,0;11.0884,13.0098,0;12.0728,13.1854,0;10.022,13.3956,0;9.3777,14.1603,0;12.3799,10.7007,0;13.3644,10.8763,0;7.5521,12.4471,0;6.9078,13.2119,0;2.3191,9.3462,0;2.9634,8.5814,0;3.178,5.0146,0;2.4132,4.3703,0;5.4539,-1.5672,0;6.0982,-2.332,0;6.7873,11.8028,0;6.143,12.5676,0;3.0839,9.9904,0;3.7282,9.2257,0;3.8223,4.2498,0;3.0575,3.6055,0;6.2187,-.9229,0;6.863,-1.6877,0;6.0225,11.1585,0;5.3782,11.9233,0;3.8487,10.6347,0;4.493,9.87,0;4.4666,3.485,0;3.7018,2.8407,0;7.688,-.3389,0;7.6278,-1.0434,0;5.2578,10.5143,0;4.6135,11.279,0;5.1108,2.7203,0;4.3461,2.076,0;6.279,-.2184,0;7.0437,.4259,0;5.7551,1.9555,0;4.9904,1.3112,0;5.6347,.5464,0;6.3994,1.1907,0;.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;-2.9083,4.7905,0;

Duplicates ChEBI185900_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185900_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185900_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185900_s0.sdf

Formula	C₃₉H₆₉O₁₃P
MW	776.94
InChIKey	ZUOWMZXBFUFSBY-SSTUQHAPNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	122
Number_Heavy_Atoms	53
Number_Rings	1
Number_Bonds	122
Rotat_Bonds	39
Unbranched_Chain	17
Chiral_Centers	5
ONatoms	13
HB_Donor	6
HB_Acceptor	9
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	13
Lipinski_Violations	4
XLogP3	0
XLogP	6.51
logP	6.2721
PSA	219.32
MR	206.425
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-710.9199
PM7_Total_Energy_ev	-9740.81398
PM7_Electronic_Energy_ev	-132200.19303
PM7_Dipole_Debye	2.586
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.255
PM7_LUMO_Energy_ev	-0.878
PM7_COSMO_Area_square_ang	628.84
PM7_COSMO_Volue_cubic_ang	1029.95
PM7_Electron_Affinity_ev	0.878
PM7_Ionization_Energy_ev	9.255
PM7_Energy_Gap_ev	8.377
PM7_Global_Hardness_ev	4.1885
PM7_Global_Softness_ev	0.2387489554733198
PM7_Chemical_Potential_ev	-5.0665
PM7_Electronigativity_ev	5.0665
PM7_Back_Donation_Energy_ev	-1.047125
PM7_Electrophilicity_ev	3.064273874895547
OPENEYE_Name	[(2~{R})-2-dodecanoyloxy-3-[hydroxy-[(2~{R},3~{S},5~{R},6~{S})-2,3,4,5,6-pentahydroxycyclohexoxy]phosphoryl]oxy-propyl] (9~{Z},12~{Z},15~{Z})-octadeca-9,12,15-trienoate
SMILES	C(=CCC=CCCCCCCCC(=O)OCC(COP(=O)(O)OC1C(C(C(C(C1O)O)O)O)O)OC(=O)CCCCCCCCCCC)CC=CCC
Canonical_SMILES	CCCCCCCCCCCC(=O)O[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)COC(=O)CCCCCCC/C=CC/C=CC/C=CCC
InChI	1/C39H69O13P/c1-3-5-7-9-11-13-14-15-16-17-18-20-21-23-25-27-32(40)49-29-31(51-33(41)28-26-24-22-19-12-10-8-6-4-2)30-50-53(47,48)52-39-37(45)35(43)34(42)36(44)38(39)46/h5,7,11,13,15-16,31,34-39,42-46H,3-4,6,8-10,12,14,17-30H2,1-2H3,(H,47,48)/f/h47H
InChI_3D	1S/C39H69O13P/c1-3-5-7-9-11-13-14-15-16-17-18-20-21-23-25-27-32(40)49-29-31(51-33(41)28-26-24-22-19-12-10-8-6-4-2)30-50-53(47,48)52-39-37(45)35(43)34(42)36(44)38(39)46/h5,7,11,13,15-16,31,34-39,42-46H,3-4,6,8-10,12,14,17-30H2,1-2H3,(H,47,48)/b7-5-,13-11-,16-15-/t31-,34-,35-,36+,37+,38-,39-/m1/s1
AuxInfo	1/1/N:15,16,19,23,5,27,3,31,17,34,1,36,2,18,4,6,20,24,35,28,32,33,29,30,25,26,21,22,37,38,39,7,8,9,10,11,12,13,14,40,41,43,44,45,46,47,42,48,49,52,50,51,53/E:(35,36)(37,38)(43,44)(45,46)(47,48)/F:15,16,19,23,5,27,3,31,17,34,1,36,2,18,4,6,20,24,35,28,32,33,29,30,25,26,21,22,37,38,39,7,8,9,10,11,12,13,14,40,41,43,44,45,46,47,48,42,49,52,50,51,53/E:(35,36)(37,38)(43,44)(45,46)/rA:122cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;;;s9;s9;s10;s11;s12s13;;;s1s3;s2s4;s5s15;s6;s7;s8;s16;s20;s21;s22;s23;s24;s25;s26;s27;s28s29;s30;s31;s33;s34s35;;;s37s38;d7;d8;;s9;s10;s11;s12;s13;;s7s37;s8s39;s14;s38;d42s48s51s52;s1;s2;s3;s4;s5;s6;s9;s10;s11;s12;s13;s14;s15;s15;s15;s16;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;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s43;s44;s45;s46;s47;s48;/rC:11.405,14.0821,0;10.4647,14.4222,0;11.7562,12.1131,0;8.9351,13.1336,0;12.6965,11.773,0;7.9947,13.4738,0;1.8765,8.3195,0;2.1513,5.4572,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;13.0477,9.804,0;5.0113,-2.5939,0;11.5806,13.0976,0;9.6999,13.7779,0;12.8721,10.7885,0;7.23,12.8295,0;2.6413,8.9638,0;2.7956,4.6924,0;5.7761,-1.9496,0;6.4652,12.1852,0;3.4061,9.6081,0;3.4399,3.9277,0;6.5409,-1.3053,0;5.7004,11.5409,0;4.1708,10.2524,0;4.0842,3.1629,0;7.3056,-.661,0;4.9356,10.8966,0;4.7285,2.3981,0;6.6613,.1038,0;5.3728,1.6333,0;6.017,.8686,0;1.2873,6.6907,0;-.2422,5.4021,0;.5225,6.0464,0;.9361,8.6596,0;2.4915,6.3976,0;-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;-2.4161,4.8783,0;2.0521,7.335,0;1.1668,5.2816,0;-1.1275,3.3488,0;-1.007,4.7578,0;-1.7718,4.1135,0;11.7874,14.4042,0;10.3769,14.9145,0;11.3738,11.791,0;9.0229,12.6414,0;13.0789,12.0951,0;7.9069,13.9661,0;-.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;12.5555,9.7162,0;13.54,9.8918,0;13.1355,9.3118,0;5.3334,-2.9763,0;4.6891,-2.2115,0;4.6289,-2.916,0;11.0884,13.0098,0;12.0728,13.1854,0;10.022,13.3956,0;9.3777,14.1603,0;12.3799,10.7007,0;13.3644,10.8763,0;7.5521,12.4471,0;6.9078,13.2119,0;2.3191,9.3462,0;2.9634,8.5814,0;3.178,5.0146,0;2.4132,4.3703,0;5.4539,-1.5672,0;6.0982,-2.332,0;6.7873,11.8028,0;6.143,12.5676,0;3.0839,9.9904,0;3.7282,9.2257,0;3.8223,4.2498,0;3.0575,3.6055,0;6.2187,-.9229,0;6.863,-1.6877,0;6.0225,11.1585,0;5.3782,11.9233,0;3.8487,10.6347,0;4.493,9.87,0;4.4666,3.485,0;3.7018,2.8407,0;7.688,-.3389,0;7.6278,-1.0434,0;5.2578,10.5143,0;4.6135,11.279,0;5.1108,2.7203,0;4.3461,2.076,0;6.279,-.2184,0;7.0437,.4259,0;5.7551,1.9555,0;4.9904,1.3112,0;5.6347,.5464,0;6.3994,1.1907,0;.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;-2.9083,4.7905,0;
Duplicates	ChEBI185900_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185900_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185900_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185900_s0.sdf