CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187763_s0 (102165)

Formula C₄₀H₇₁O₁₃P

MW 790.97

InChIKey ZBPHQYUAEKLIDI-GVPZZKQMNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 125

Number_Heavy_Atoms 54

Number_Rings 1

Number_Bonds 125

Rotat_Bonds 40

Unbranched_Chain 16

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 6.59

logP 6.6622

PSA 219.32

MR 211.232

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -709.34014

PM7_Total_Energy_ev -9890.82403

PM7_Electronic_Energy_ev -131632.97012

PM7_Dipole_Debye 6.86336

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.663

PM7_LUMO_Energy_ev -0.432

PM7_COSMO_Area_square_ang 666.69

PM7_COSMO_Volue_cubic_ang 1088.2

PM7_Electron_Affinity_ev 0.432

PM7_Ionization_Energy_ev 9.663

PM7_Energy_Gap_ev 9.231

PM7_Global_Hardness_ev 4.6155

PM7_Global_Softness_ev 0.2166612501354133

PM7_Chemical_Potential_ev -5.0475

PM7_Electronigativity_ev 5.0475

PM7_Back_Donation_Energy_ev -1.153875

PM7_Electrophilicity_ev 2.7599670945726356

OPENEYE_Name [(1~{R})-1-[[hydroxy-[(2~{R},3~{S},5~{R},6~{S})-2,3,4,5,6-pentahydroxycyclohexoxy]phosphoryl]oxymethyl]-2-[(~{Z})-tetradec-9-enoyl]oxy-ethyl] (9~{Z},12~{Z})-heptadeca-9,12-dienoate

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

Canonical_SMILES CCCC/C=CCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCC/C=CC/C=CCCCC)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/C40H71O13P/c1-3-5-7-9-11-13-15-16-17-19-21-23-25-27-29-34(42)52-32(30-50-33(41)28-26-24-22-20-18-14-12-10-8-6-4-2)31-51-54(48,49)53-40-38(46)36(44)35(43)37(45)39(40)47/h9-12,15-16,32,35-40,43-47H,3-8,13-14,17-31H2,1-2H3,(H,48,49)/f/h48H

InChI_3D 1S/C40H71O13P/c1-3-5-7-9-11-13-15-16-17-19-21-23-25-27-29-34(42)52-32(30-50-33(41)28-26-24-22-20-18-14-12-10-8-6-4-2)31-51-54(48,49)53-40-38(46)36(44)35(43)37(45)39(40)47/h9-12,15-16,32,35-40,43-47H,3-8,13-14,17-31H2,1-2H3,(H,48,49)/b11-9-,12-10-,16-15-/t32-,35-,36-,37+,38+,39-,40-/m1/s1

AuxInfo 1/1/N:15,16,24,25,26,28,18,20,3,5,1,6,17,21,2,4,19,29,27,33,32,37,36,34,35,30,31,22,23,38,39,40,7,8,9,10,11,12,13,14,41,42,44,45,46,47,48,43,49,50,53,51,52,54/E:(36,37)(38,39)(44,45)(46,47)(48,49)/F:15,16,24,25,26,28,18,20,3,5,1,6,17,21,2,4,19,29,27,33,32,37,36,34,35,30,31,22,23,38,39,40,7,8,9,10,11,12,13,14,41,42,44,45,46,47,48,49,43,50,53,51,52,54/E:(36,37)(38,39)(44,45)(46,47)/rA:125cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;w5;;;;s9;s9;s10;s11;s12s13;;;s1s2;s3;s4;s5;s6;s7;s8;s15;s16;s18s24;s19;s20s25;s21;s22;s23;s27;s29;s30;s31;s32s35;s33s34;;;s38s39;d7;d8;;s9;s10;s11;s12;s13;;s7s38;s8s40;s14;s39;d43s49s52s53;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;s39;s40;s44;s45;s46;s47;s48;s49;/rC:8.254,-3.1309,0;6.9655,-1.6014,0;7.9139,-4.0713,0;7.3056,-.661,0;8.9351,13.1336,0;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;6.2638,-6.7689,0;9.6374,9.1958,0;7.6098,-2.3661,0;8.5582,-4.8361,0;6.6613,.1038,0;9.1107,12.1492,0;7.23,12.8295,0;2.6413,8.9638,0;2.7956,4.6924,0;7.0286,-6.1246,0;9.4619,10.1803,0;7.7934,-5.4804,0;6.017,.8686,0;9.2863,11.1647,0;6.4652,12.1852,0;3.4061,9.6081,0;3.4399,3.9277,0;5.3728,1.6333,0;5.7004,11.5409,0;4.1708,10.2524,0;4.0842,3.1629,0;4.7285,2.3981,0;4.9356,10.8966,0;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;8.7463,-3.0431,0;6.4732,-1.6892,0;7.4216,-4.1591,0;7.7979,-.5732,0;9.3175,13.4558,0;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;6.586,-7.1513,0;5.9417,-6.3866,0;5.8814,-7.0911,0;9.1452,9.108,0;10.1297,9.2836,0;9.7252,8.7036,0;7.2274,-2.6883,0;7.9921,-2.044,0;8.8803,-5.2185,0;8.9406,-4.5139,0;6.279,-.2184,0;7.0437,.4259,0;8.6184,12.0614,0;9.6029,12.237,0;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;6.7065,-5.7423,0;7.3508,-6.507,0;9.9541,10.268,0;8.9696,10.0925,0;8.1155,-5.8627,0;7.4712,-5.098,0;5.6347,.5464,0;6.3994,1.1907,0;8.794,11.0769,0;9.7785,11.2525,0;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;4.9904,1.3112,0;5.7551,1.9555,0;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;4.3461,2.076,0;5.1108,2.7203,0;5.2578,10.5143,0;4.6135,11.279,0;.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 ChEBI187763_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187763_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187763_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187763_s0.sdf

Formula	C₄₀H₇₁O₁₃P
MW	790.97
InChIKey	ZBPHQYUAEKLIDI-GVPZZKQMNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	125
Number_Heavy_Atoms	54
Number_Rings	1
Number_Bonds	125
Rotat_Bonds	40
Unbranched_Chain	16
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	6.59
logP	6.6622
PSA	219.32
MR	211.232
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-709.34014
PM7_Total_Energy_ev	-9890.82403
PM7_Electronic_Energy_ev	-131632.97012
PM7_Dipole_Debye	6.86336
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.663
PM7_LUMO_Energy_ev	-0.432
PM7_COSMO_Area_square_ang	666.69
PM7_COSMO_Volue_cubic_ang	1088.2
PM7_Electron_Affinity_ev	0.432
PM7_Ionization_Energy_ev	9.663
PM7_Energy_Gap_ev	9.231
PM7_Global_Hardness_ev	4.6155
PM7_Global_Softness_ev	0.2166612501354133
PM7_Chemical_Potential_ev	-5.0475
PM7_Electronigativity_ev	5.0475
PM7_Back_Donation_Energy_ev	-1.153875
PM7_Electrophilicity_ev	2.7599670945726356
OPENEYE_Name	[(1~{R})-1-[[hydroxy-[(2~{R},3~{S},5~{R},6~{S})-2,3,4,5,6-pentahydroxycyclohexoxy]phosphoryl]oxymethyl]-2-[(~{Z})-tetradec-9-enoyl]oxy-ethyl] (9~{Z},12~{Z})-heptadeca-9,12-dienoate
SMILES	C(=CCCCC)CC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCC)COP(=O)(O)OC1C(C(C(C(C1O)O)O)O)O
Canonical_SMILES	CCCC/C=CCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCC/C=CC/C=CCCCC)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/C40H71O13P/c1-3-5-7-9-11-13-15-16-17-19-21-23-25-27-29-34(42)52-32(30-50-33(41)28-26-24-22-20-18-14-12-10-8-6-4-2)31-51-54(48,49)53-40-38(46)36(44)35(43)37(45)39(40)47/h9-12,15-16,32,35-40,43-47H,3-8,13-14,17-31H2,1-2H3,(H,48,49)/f/h48H
InChI_3D	1S/C40H71O13P/c1-3-5-7-9-11-13-15-16-17-19-21-23-25-27-29-34(42)52-32(30-50-33(41)28-26-24-22-20-18-14-12-10-8-6-4-2)31-51-54(48,49)53-40-38(46)36(44)35(43)37(45)39(40)47/h9-12,15-16,32,35-40,43-47H,3-8,13-14,17-31H2,1-2H3,(H,48,49)/b11-9-,12-10-,16-15-/t32-,35-,36-,37+,38+,39-,40-/m1/s1
AuxInfo	1/1/N:15,16,24,25,26,28,18,20,3,5,1,6,17,21,2,4,19,29,27,33,32,37,36,34,35,30,31,22,23,38,39,40,7,8,9,10,11,12,13,14,41,42,44,45,46,47,48,43,49,50,53,51,52,54/E:(36,37)(38,39)(44,45)(46,47)(48,49)/F:15,16,24,25,26,28,18,20,3,5,1,6,17,21,2,4,19,29,27,33,32,37,36,34,35,30,31,22,23,38,39,40,7,8,9,10,11,12,13,14,41,42,44,45,46,47,48,49,43,50,53,51,52,54/E:(36,37)(38,39)(44,45)(46,47)/rA:125cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;w5;;;;s9;s9;s10;s11;s12s13;;;s1s2;s3;s4;s5;s6;s7;s8;s15;s16;s18s24;s19;s20s25;s21;s22;s23;s27;s29;s30;s31;s32s35;s33s34;;;s38s39;d7;d8;;s9;s10;s11;s12;s13;;s7s38;s8s40;s14;s39;d43s49s52s53;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;s39;s40;s44;s45;s46;s47;s48;s49;/rC:8.254,-3.1309,0;6.9655,-1.6014,0;7.9139,-4.0713,0;7.3056,-.661,0;8.9351,13.1336,0;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;6.2638,-6.7689,0;9.6374,9.1958,0;7.6098,-2.3661,0;8.5582,-4.8361,0;6.6613,.1038,0;9.1107,12.1492,0;7.23,12.8295,0;2.6413,8.9638,0;2.7956,4.6924,0;7.0286,-6.1246,0;9.4619,10.1803,0;7.7934,-5.4804,0;6.017,.8686,0;9.2863,11.1647,0;6.4652,12.1852,0;3.4061,9.6081,0;3.4399,3.9277,0;5.3728,1.6333,0;5.7004,11.5409,0;4.1708,10.2524,0;4.0842,3.1629,0;4.7285,2.3981,0;4.9356,10.8966,0;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;8.7463,-3.0431,0;6.4732,-1.6892,0;7.4216,-4.1591,0;7.7979,-.5732,0;9.3175,13.4558,0;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;6.586,-7.1513,0;5.9417,-6.3866,0;5.8814,-7.0911,0;9.1452,9.108,0;10.1297,9.2836,0;9.7252,8.7036,0;7.2274,-2.6883,0;7.9921,-2.044,0;8.8803,-5.2185,0;8.9406,-4.5139,0;6.279,-.2184,0;7.0437,.4259,0;8.6184,12.0614,0;9.6029,12.237,0;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;6.7065,-5.7423,0;7.3508,-6.507,0;9.9541,10.268,0;8.9696,10.0925,0;8.1155,-5.8627,0;7.4712,-5.098,0;5.6347,.5464,0;6.3994,1.1907,0;8.794,11.0769,0;9.7785,11.2525,0;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;4.9904,1.3112,0;5.7551,1.9555,0;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;4.3461,2.076,0;5.1108,2.7203,0;5.2578,10.5143,0;4.6135,11.279,0;.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	ChEBI187763_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187763_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187763_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187763_s0.sdf