CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187016_s0 (101479)

Formula C₃₇H₆₇O₁₅P

MW 782.9

InChIKey MDYCMISPNUGJNJ-SSTUQHAPNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 120

Number_Heavy_Atoms 53

Number_Rings 1

Number_Bonds 120

Rotat_Bonds 41

Unbranched_Chain 15

Chiral_Centers 6

ONatoms 15

HB_Donor 7

HB_Acceptor 11

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 10

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 15

Lipinski_Violations 4

XLogP3 0

XLogP 5.38

logP 4.0897

PSA 256.62

MR 199.121

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -802.7313

PM7_Total_Energy_ev -10059.45825

PM7_Electronic_Energy_ev -123662.7714

PM7_Dipole_Debye 7.81281

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.996

PM7_LUMO_Energy_ev -0.733

PM7_COSMO_Area_square_ang 703.48

PM7_COSMO_Volue_cubic_ang 1028.17

PM7_Electron_Affinity_ev 0.733

PM7_Ionization_Energy_ev 9.996

PM7_Energy_Gap_ev 9.263

PM7_Global_Hardness_ev 4.6315

PM7_Global_Softness_ev 0.21591277124041888

PM7_Chemical_Potential_ev -5.3645

PM7_Electronigativity_ev 5.3645

PM7_Back_Donation_Energy_ev -1.157875

PM7_Electrophilicity_ev 3.1067537784734967

OPENEYE_Name [(2~{R})-2-[(~{E},9~{R})-9-hydroxy-12-oxo-dodec-10-enoyl]oxy-3-[hydroxy-[(2~{R},3~{S},5~{R},6~{S})-2,3,4,5,6-pentahydroxycyclohexoxy]phosphoryl]oxy-propyl] hexadecanoate

SMILES C(=CC(CCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OC1C(C(C(C(C1O)O)O)O)O)O)C=O

Canonical_SMILES CCCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCC[C@H](/C=C/C=O)O)CO[P@@](=O)(O[C@@H]1[C@@H](O)[C@H](O)[C@H]([C@@H]([C@H]1O)O)O)O

InChI 1/C37H67O15P/c1-2-3-4-5-6-7-8-9-10-11-12-15-18-23-30(40)49-26-29(51-31(41)24-19-16-13-14-17-21-28(39)22-20-25-38)27-50-53(47,48)52-37-35(45)33(43)32(42)34(44)36(37)46/h20,22,25,28-29,32-37,39,42-46H,2-19,21,23-24,26-27H2,1H3,(H,47,48)/f/h47H

InChI_3D 1S/C37H67O15P/c1-2-3-4-5-6-7-8-9-10-11-12-15-18-23-30(40)49-26-29(51-31(41)24-19-16-13-14-17-21-28(39)22-20-25-38)27-50-53(47,48)52-37-35(45)33(43)32(42)34(44)36(37)46/h20,22,25,28-29,32-37,39,42-46H,2-19,21,23-24,26-27H2,1H3,(H,47,48)/b22-20+/t28-,29-,32-,33-,34+,35+,36-,37-/m1/s1

AuxInfo 1/1/N:12,15,18,21,24,26,28,30,29,27,25,22,23,31,19,20,32,16,17,1,33,2,13,14,3,34,35,36,37,4,5,6,7,8,9,10,11,38,47,39,40,42,43,44,45,46,41,48,49,52,50,51,53/E:(33,34)(35,36)(43,44)(45,46)(47,48)/F:12,15,18,21,24,26,28,30,29,27,25,22,23,31,19,20,32,16,17,1,33,2,13,14,3,34,35,36,37,4,5,6,7,8,9,10,11,38,47,39,40,42,43,44,45,46,48,41,49,52,50,51,53/E:(33,34)(35,36)(43,44)(45,46)/rA:120cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;s1;;;;s6;s6;s7;s8;s9s10;;s4;s5;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s24;s25;s26;s27;s28s29;s23;s31;s32;;;s2s33;s34s35;d3;d4;d5;;s6;s7;s8;s9;s10;s36;;s4s34;s5s37;s11;s35;d41s48s51s52;s1;s2;s3;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;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s37;s42;s43;s44;s45;s46;s47;s48;/rC:8.9344,-1.2502,0;7.9499,-1.4258,0;9.5787,-2.015,0;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;13.3482,17.9839,0;2.6413,8.9638,0;2.7956,4.6924,0;12.5834,17.3396,0;3.4061,9.6081,0;3.4399,3.9277,0;11.8186,16.6953,0;4.1708,10.2524,0;4.0842,3.1629,0;11.0538,16.051,0;4.9356,10.8966,0;4.7285,2.3981,0;10.2891,15.4067,0;5.7004,11.5409,0;9.5243,14.7624,0;6.4652,12.1852,0;8.7595,14.1181,0;7.23,12.8295,0;7.9947,13.4738,0;5.3728,1.6333,0;6.017,.8686,0;6.6613,.1038,0;1.2873,6.6907,0;-.2422,5.4021,0;7.3056,-.661,0;.5225,6.0464,0;9.2385,-2.9553,0;.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;6.5409,-1.3053,0;-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;9.1045,-.78,0;7.7798,-1.896,0;10.0709,-1.9272,0;-.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;13.026,18.3663,0;13.6703,17.6015,0;13.7306,18.306,0;2.3191,9.3462,0;2.9634,8.5814,0;3.178,5.0146,0;2.4132,4.3703,0;12.9056,16.9572,0;12.2613,17.722,0;3.0839,9.9904,0;3.7282,9.2257,0;3.8223,4.2498,0;3.0575,3.6055,0;12.1408,16.3129,0;11.4965,17.0777,0;3.8487,10.6347,0;4.493,9.87,0;4.4666,3.485,0;3.7018,2.8407,0;11.376,15.6686,0;10.7317,16.4334,0;4.6135,11.279,0;5.2578,10.5143,0;5.1108,2.7203,0;4.3461,2.076,0;10.6112,15.0243,0;9.9669,15.7891,0;5.3782,11.9233,0;6.0225,11.1585,0;9.8464,14.38,0;9.2021,15.1448,0;6.143,12.5676,0;6.7873,11.8028,0;9.0817,13.7357,0;8.4374,14.5005,0;6.9078,13.2119,0;7.5521,12.4471,0;8.3169,13.0914,0;7.6726,13.8562,0;5.7551,1.9555,0;4.9904,1.3112,0;6.3994,1.1907,0;5.6347,.5464,0;7.0437,.4259,0;6.2789,-.2184,0;.9652,7.0731,0;1.6095,6.3083,0;.0799,5.0197,0;-.5644,5.7845,0;7.688,-.3389,0;.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;6.6286,-1.7975,0;-2.9083,4.7905,0;

Duplicates ChEBI187016_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187016_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187016_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187016_s0.sdf

Formula	C₃₇H₆₇O₁₅P
MW	782.9
InChIKey	MDYCMISPNUGJNJ-SSTUQHAPNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	120
Number_Heavy_Atoms	53
Number_Rings	1
Number_Bonds	120
Rotat_Bonds	41
Unbranched_Chain	15
Chiral_Centers	6
ONatoms	15
HB_Donor	7
HB_Acceptor	11
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	10
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	15
Lipinski_Violations	4
XLogP3	0
XLogP	5.38
logP	4.0897
PSA	256.62
MR	199.121
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-802.7313
PM7_Total_Energy_ev	-10059.45825
PM7_Electronic_Energy_ev	-123662.7714
PM7_Dipole_Debye	7.81281
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.996
PM7_LUMO_Energy_ev	-0.733
PM7_COSMO_Area_square_ang	703.48
PM7_COSMO_Volue_cubic_ang	1028.17
PM7_Electron_Affinity_ev	0.733
PM7_Ionization_Energy_ev	9.996
PM7_Energy_Gap_ev	9.263
PM7_Global_Hardness_ev	4.6315
PM7_Global_Softness_ev	0.21591277124041888
PM7_Chemical_Potential_ev	-5.3645
PM7_Electronigativity_ev	5.3645
PM7_Back_Donation_Energy_ev	-1.157875
PM7_Electrophilicity_ev	3.1067537784734967
OPENEYE_Name	[(2~{R})-2-[(~{E},9~{R})-9-hydroxy-12-oxo-dodec-10-enoyl]oxy-3-[hydroxy-[(2~{R},3~{S},5~{R},6~{S})-2,3,4,5,6-pentahydroxycyclohexoxy]phosphoryl]oxy-propyl] hexadecanoate
SMILES	C(=CC(CCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OC1C(C(C(C(C1O)O)O)O)O)O)C=O
Canonical_SMILES	CCCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCC[C@H](/C=C/C=O)O)CO[P@@](=O)(O[C@@H]1[C@@H](O)[C@H](O)[C@H]([C@@H]([C@H]1O)O)O)O
InChI	1/C37H67O15P/c1-2-3-4-5-6-7-8-9-10-11-12-15-18-23-30(40)49-26-29(51-31(41)24-19-16-13-14-17-21-28(39)22-20-25-38)27-50-53(47,48)52-37-35(45)33(43)32(42)34(44)36(37)46/h20,22,25,28-29,32-37,39,42-46H,2-19,21,23-24,26-27H2,1H3,(H,47,48)/f/h47H
InChI_3D	1S/C37H67O15P/c1-2-3-4-5-6-7-8-9-10-11-12-15-18-23-30(40)49-26-29(51-31(41)24-19-16-13-14-17-21-28(39)22-20-25-38)27-50-53(47,48)52-37-35(45)33(43)32(42)34(44)36(37)46/h20,22,25,28-29,32-37,39,42-46H,2-19,21,23-24,26-27H2,1H3,(H,47,48)/b22-20+/t28-,29-,32-,33-,34+,35+,36-,37-/m1/s1
AuxInfo	1/1/N:12,15,18,21,24,26,28,30,29,27,25,22,23,31,19,20,32,16,17,1,33,2,13,14,3,34,35,36,37,4,5,6,7,8,9,10,11,38,47,39,40,42,43,44,45,46,41,48,49,52,50,51,53/E:(33,34)(35,36)(43,44)(45,46)(47,48)/F:12,15,18,21,24,26,28,30,29,27,25,22,23,31,19,20,32,16,17,1,33,2,13,14,3,34,35,36,37,4,5,6,7,8,9,10,11,38,47,39,40,42,43,44,45,46,48,41,49,52,50,51,53/E:(33,34)(35,36)(43,44)(45,46)/rA:120cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;s1;;;;s6;s6;s7;s8;s9s10;;s4;s5;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s24;s25;s26;s27;s28s29;s23;s31;s32;;;s2s33;s34s35;d3;d4;d5;;s6;s7;s8;s9;s10;s36;;s4s34;s5s37;s11;s35;d41s48s51s52;s1;s2;s3;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;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s37;s42;s43;s44;s45;s46;s47;s48;/rC:8.9344,-1.2502,0;7.9499,-1.4258,0;9.5787,-2.015,0;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;13.3482,17.9839,0;2.6413,8.9638,0;2.7956,4.6924,0;12.5834,17.3396,0;3.4061,9.6081,0;3.4399,3.9277,0;11.8186,16.6953,0;4.1708,10.2524,0;4.0842,3.1629,0;11.0538,16.051,0;4.9356,10.8966,0;4.7285,2.3981,0;10.2891,15.4067,0;5.7004,11.5409,0;9.5243,14.7624,0;6.4652,12.1852,0;8.7595,14.1181,0;7.23,12.8295,0;7.9947,13.4738,0;5.3728,1.6333,0;6.017,.8686,0;6.6613,.1038,0;1.2873,6.6907,0;-.2422,5.4021,0;7.3056,-.661,0;.5225,6.0464,0;9.2385,-2.9553,0;.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;6.5409,-1.3053,0;-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;9.1045,-.78,0;7.7798,-1.896,0;10.0709,-1.9272,0;-.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;13.026,18.3663,0;13.6703,17.6015,0;13.7306,18.306,0;2.3191,9.3462,0;2.9634,8.5814,0;3.178,5.0146,0;2.4132,4.3703,0;12.9056,16.9572,0;12.2613,17.722,0;3.0839,9.9904,0;3.7282,9.2257,0;3.8223,4.2498,0;3.0575,3.6055,0;12.1408,16.3129,0;11.4965,17.0777,0;3.8487,10.6347,0;4.493,9.87,0;4.4666,3.485,0;3.7018,2.8407,0;11.376,15.6686,0;10.7317,16.4334,0;4.6135,11.279,0;5.2578,10.5143,0;5.1108,2.7203,0;4.3461,2.076,0;10.6112,15.0243,0;9.9669,15.7891,0;5.3782,11.9233,0;6.0225,11.1585,0;9.8464,14.38,0;9.2021,15.1448,0;6.143,12.5676,0;6.7873,11.8028,0;9.0817,13.7357,0;8.4374,14.5005,0;6.9078,13.2119,0;7.5521,12.4471,0;8.3169,13.0914,0;7.6726,13.8562,0;5.7551,1.9555,0;4.9904,1.3112,0;6.3994,1.1907,0;5.6347,.5464,0;7.0437,.4259,0;6.2789,-.2184,0;.9652,7.0731,0;1.6095,6.3083,0;.0799,5.0197,0;-.5644,5.7845,0;7.688,-.3389,0;.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;6.6286,-1.7975,0;-2.9083,4.7905,0;
Duplicates	ChEBI187016_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187016_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187016_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187016_s0.sdf