CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187747_s0 (102150)

Formula C₃₅H₅₉O₁₅P

MW 750.82

InChIKey XZXMEOQHWDLJPU-QZXCXCNPNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 110

Number_Heavy_Atoms 51

Number_Rings 1

Number_Bonds 110

Rotat_Bonds 37

Unbranched_Chain 17

Chiral_Centers 5

ONatoms 15

HB_Donor 6

HB_Acceptor 11

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 10

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 15

Lipinski_Violations 3

XLogP3 0

XLogP 3.35

logP 3.2937

PSA 253.46

MR 188.071

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -752.69665

PM7_Total_Energy_ev -9704.51363

PM7_Electronic_Energy_ev -116445.84219

PM7_Dipole_Debye 3.69626

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.834

PM7_LUMO_Energy_ev -1.373

PM7_COSMO_Area_square_ang 668.83

PM7_COSMO_Volue_cubic_ang 955.35

PM7_Electron_Affinity_ev 1.373

PM7_Ionization_Energy_ev 9.834

PM7_Energy_Gap_ev 8.461

PM7_Global_Hardness_ev 4.2305

PM7_Global_Softness_ev 0.23637867864318637

PM7_Chemical_Potential_ev -5.6035

PM7_Electronigativity_ev 5.6035

PM7_Back_Donation_Energy_ev -1.057625

PM7_Electrophilicity_ev 3.7110521510459757

OPENEYE_Name [(2~{R})-2-[(~{E})-5,8-dioxooct-6-enoyl]oxy-3-[hydroxy-[(2~{R},3~{S},5~{R},6~{S})-2,3,4,5,6-pentahydroxycyclohexoxy]phosphoryl]oxy-propyl] (~{Z})-octadec-9-enoate

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

Canonical_SMILES CCCCCCCC/C=CCCCCCCCC(=O)OC[C@@H](OC(=O)CCCC(=O)/C=C/C=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/C35H59O15P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(38)47-24-27(49-29(39)22-17-19-26(37)20-18-23-36)25-48-51(45,46)50-35-33(43)31(41)30(40)32(42)34(35)44/h9-10,18,20,23,27,30-35,40-44H,2-8,11-17,19,21-22,24-25H2,1H3,(H,45,46)/f/h45H

InChI_3D 1S/C35H59O15P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(38)47-24-27(49-29(39)22-17-19-26(37)20-18-23-36)25-48-51(45,46)50-35-33(43)31(41)30(40)32(42)34(35)44/h9-10,18,20,23,27,30-35,40-44H,2-8,11-17,19,21-22,24-25H2,1H3,(H,45,46)/b10-9-,20-18+/t27-,30-,31-,32+,33+,34-,35-/m1/s1

AuxInfo 1/1/N:15,21,26,30,32,28,23,17,4,3,16,22,27,31,29,25,24,1,18,2,19,20,5,33,34,6,35,7,8,9,10,11,12,13,14,36,37,38,39,41,42,43,44,45,40,46,47,50,48,49,51/E:(31,32)(33,34)(41,42)(43,44)(45,46)/F:15,21,26,30,32,28,23,17,4,3,16,22,27,31,29,25,24,1,18,2,19,20,5,33,34,6,35,7,8,9,10,11,12,13,14,36,37,38,39,41,42,43,44,45,46,40,47,50,48,49,51/E:(31,32)(33,34)(41,42)(43,44)/rA:110cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;w3;s1;s2;;;;s9;s9;s10;s11;s12s13;;s3;s4;s6;s7;s8;s15;s16;s17;s18s20;s19;s21;s22;s23;s25;s26;s27s29;s28s30;;;s33s34;d5;d6;d7;d8;;s9;s10;s11;s12;s13;;s7s33;s8s35;s14;s34;d40s46s49s50;s1;s2;s3;s4;s5;s9;s10;s11;s12;s13;s14;s15;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;s41;s42;s43;s44;s45;s46;/rC:6.3572,1.8089,0;5.7129,2.5737,0;7.9947,13.4738,0;8.9351,13.1336,0;7.3417,1.9845,0;4.7285,2.3981,0;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;15.0533,18.288,0;7.23,12.8295,0;9.6999,13.7779,0;4.0842,3.1629,0;2.6413,8.9638,0;2.7956,4.6924,0;14.2885,17.6437,0;6.4652,12.1852,0;10.4647,14.4222,0;3.4399,3.9277,0;3.4061,9.6081,0;13.5238,16.9994,0;5.7004,11.5409,0;11.2294,15.0665,0;4.1708,10.2524,0;12.759,16.3551,0;4.9356,10.8966,0;11.9942,15.7108,0;1.2873,6.6907,0;-.2422,5.4021,0;.5225,6.0464,0;7.6819,2.9249,0;4.3883,1.4578,0;.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;6.1871,1.3387,0;5.883,3.0439,0;7.9069,13.9661,0;9.0229,12.6414,0;7.6638,1.6021,0;-.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;14.7312,18.6704,0;15.3755,17.9056,0;15.4357,18.6101,0;7.5521,12.4471,0;6.9078,13.2119,0;9.3777,14.1603,0;10.022,13.3956,0;3.7018,2.8407,0;4.4666,3.485,0;2.3191,9.3462,0;2.9634,8.5814,0;3.178,5.0146,0;2.4132,4.3703,0;14.6107,17.2613,0;13.9664,18.0261,0;6.7873,11.8028,0;6.143,12.5676,0;10.1425,14.8046,0;10.7868,14.0398,0;3.0575,3.6055,0;3.8223,4.2498,0;3.0839,9.9904,0;3.7282,9.2257,0;13.8459,16.617,0;13.2016,17.3818,0;6.0225,11.1585,0;5.3782,11.9233,0;10.9073,15.4489,0;11.5516,14.6841,0;3.8487,10.6347,0;4.493,9.87,0;13.0811,15.9727,0;12.4368,16.7375,0;5.2578,10.5143,0;4.6135,11.279,0;11.6721,16.0932,0;12.3164,15.3284,0;.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 ChEBI187747_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187747_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187747_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187747_s0.sdf

Formula	C₃₅H₅₉O₁₅P
MW	750.82
InChIKey	XZXMEOQHWDLJPU-QZXCXCNPNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	110
Number_Heavy_Atoms	51
Number_Rings	1
Number_Bonds	110
Rotat_Bonds	37
Unbranched_Chain	17
Chiral_Centers	5
ONatoms	15
HB_Donor	6
HB_Acceptor	11
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	10
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	15
Lipinski_Violations	3
XLogP3	0
XLogP	3.35
logP	3.2937
PSA	253.46
MR	188.071
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-752.69665
PM7_Total_Energy_ev	-9704.51363
PM7_Electronic_Energy_ev	-116445.84219
PM7_Dipole_Debye	3.69626
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.834
PM7_LUMO_Energy_ev	-1.373
PM7_COSMO_Area_square_ang	668.83
PM7_COSMO_Volue_cubic_ang	955.35
PM7_Electron_Affinity_ev	1.373
PM7_Ionization_Energy_ev	9.834
PM7_Energy_Gap_ev	8.461
PM7_Global_Hardness_ev	4.2305
PM7_Global_Softness_ev	0.23637867864318637
PM7_Chemical_Potential_ev	-5.6035
PM7_Electronigativity_ev	5.6035
PM7_Back_Donation_Energy_ev	-1.057625
PM7_Electrophilicity_ev	3.7110521510459757
OPENEYE_Name	[(2~{R})-2-[(~{E})-5,8-dioxooct-6-enoyl]oxy-3-[hydroxy-[(2~{R},3~{S},5~{R},6~{S})-2,3,4,5,6-pentahydroxycyclohexoxy]phosphoryl]oxy-propyl] (~{Z})-octadec-9-enoate
SMILES	C(=CC(=O)CCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCCCC)COP(=O)(O)OC1C(C(C(C(C1O)O)O)O)O)C=O
Canonical_SMILES	CCCCCCCC/C=CCCCCCCCC(=O)OC[C@@H](OC(=O)CCCC(=O)/C=C/C=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/C35H59O15P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(38)47-24-27(49-29(39)22-17-19-26(37)20-18-23-36)25-48-51(45,46)50-35-33(43)31(41)30(40)32(42)34(35)44/h9-10,18,20,23,27,30-35,40-44H,2-8,11-17,19,21-22,24-25H2,1H3,(H,45,46)/f/h45H
InChI_3D	1S/C35H59O15P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(38)47-24-27(49-29(39)22-17-19-26(37)20-18-23-36)25-48-51(45,46)50-35-33(43)31(41)30(40)32(42)34(35)44/h9-10,18,20,23,27,30-35,40-44H,2-8,11-17,19,21-22,24-25H2,1H3,(H,45,46)/b10-9-,20-18+/t27-,30-,31-,32+,33+,34-,35-/m1/s1
AuxInfo	1/1/N:15,21,26,30,32,28,23,17,4,3,16,22,27,31,29,25,24,1,18,2,19,20,5,33,34,6,35,7,8,9,10,11,12,13,14,36,37,38,39,41,42,43,44,45,40,46,47,50,48,49,51/E:(31,32)(33,34)(41,42)(43,44)(45,46)/F:15,21,26,30,32,28,23,17,4,3,16,22,27,31,29,25,24,1,18,2,19,20,5,33,34,6,35,7,8,9,10,11,12,13,14,36,37,38,39,41,42,43,44,45,46,40,47,50,48,49,51/E:(31,32)(33,34)(41,42)(43,44)/rA:110cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;w3;s1;s2;;;;s9;s9;s10;s11;s12s13;;s3;s4;s6;s7;s8;s15;s16;s17;s18s20;s19;s21;s22;s23;s25;s26;s27s29;s28s30;;;s33s34;d5;d6;d7;d8;;s9;s10;s11;s12;s13;;s7s33;s8s35;s14;s34;d40s46s49s50;s1;s2;s3;s4;s5;s9;s10;s11;s12;s13;s14;s15;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;s41;s42;s43;s44;s45;s46;/rC:6.3572,1.8089,0;5.7129,2.5737,0;7.9947,13.4738,0;8.9351,13.1336,0;7.3417,1.9845,0;4.7285,2.3981,0;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;15.0533,18.288,0;7.23,12.8295,0;9.6999,13.7779,0;4.0842,3.1629,0;2.6413,8.9638,0;2.7956,4.6924,0;14.2885,17.6437,0;6.4652,12.1852,0;10.4647,14.4222,0;3.4399,3.9277,0;3.4061,9.6081,0;13.5238,16.9994,0;5.7004,11.5409,0;11.2294,15.0665,0;4.1708,10.2524,0;12.759,16.3551,0;4.9356,10.8966,0;11.9942,15.7108,0;1.2873,6.6907,0;-.2422,5.4021,0;.5225,6.0464,0;7.6819,2.9249,0;4.3883,1.4578,0;.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;6.1871,1.3387,0;5.883,3.0439,0;7.9069,13.9661,0;9.0229,12.6414,0;7.6638,1.6021,0;-.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;14.7312,18.6704,0;15.3755,17.9056,0;15.4357,18.6101,0;7.5521,12.4471,0;6.9078,13.2119,0;9.3777,14.1603,0;10.022,13.3956,0;3.7018,2.8407,0;4.4666,3.485,0;2.3191,9.3462,0;2.9634,8.5814,0;3.178,5.0146,0;2.4132,4.3703,0;14.6107,17.2613,0;13.9664,18.0261,0;6.7873,11.8028,0;6.143,12.5676,0;10.1425,14.8046,0;10.7868,14.0398,0;3.0575,3.6055,0;3.8223,4.2498,0;3.0839,9.9904,0;3.7282,9.2257,0;13.8459,16.617,0;13.2016,17.3818,0;6.0225,11.1585,0;5.3782,11.9233,0;10.9073,15.4489,0;11.5516,14.6841,0;3.8487,10.6347,0;4.493,9.87,0;13.0811,15.9727,0;12.4368,16.7375,0;5.2578,10.5143,0;4.6135,11.279,0;11.6721,16.0932,0;12.3164,15.3284,0;.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	ChEBI187747_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187747_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187747_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187747_s0.sdf