CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186750_s0 (101245)

Formula C₃₇H₆₉O₁₃P

MW 752.92

InChIKey HYAQQBFACIUEMU-QZXCXCNPNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 120

Number_Heavy_Atoms 51

Number_Rings 1

Number_Bonds 120

Rotat_Bonds 39

Unbranched_Chain 13

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 6.83

logP 5.9399

PSA 219.32

MR 197.759

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -739.41671

PM7_Total_Energy_ev -9496.43465

PM7_Electronic_Energy_ev -116119.82521

PM7_Dipole_Debye 8.16359

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.516

PM7_LUMO_Energy_ev -0.487

PM7_COSMO_Area_square_ang 727.11

PM7_COSMO_Volue_cubic_ang 1010.46

PM7_Electron_Affinity_ev 0.487

PM7_Ionization_Energy_ev 9.516

PM7_Energy_Gap_ev 9.029

PM7_Global_Hardness_ev 4.5145

PM7_Global_Softness_ev 0.22150847269908075

PM7_Chemical_Potential_ev -5.0015

PM7_Electronigativity_ev 5.0015

PM7_Back_Donation_Energy_ev -1.128625

PM7_Electrophilicity_ev 2.770517471480784

OPENEYE_Name [(2~{R})-3-[hydroxy-[(2~{R},3~{S},5~{R},6~{S})-2,3,4,5,6-pentahydroxycyclohexoxy]phosphoryl]oxy-2-[(~{Z})-tetradec-9-enoyl]oxy-propyl] tetradecanoate

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

Canonical_SMILES CCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCC/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/C37H69O13P/c1-3-5-7-9-11-13-15-17-19-21-23-25-30(38)47-27-29(49-31(39)26-24-22-20-18-16-14-12-10-8-6-4-2)28-48-51(45,46)50-37-35(43)33(41)32(40)34(42)36(37)44/h10,12,29,32-37,40-44H,3-9,11,13-28H2,1-2H3,(H,45,46)/f/h45H

InChI_3D 1S/C37H69O13P/c1-3-5-7-9-11-13-15-17-19-21-23-25-30(38)47-27-29(49-31(39)26-24-22-20-18-16-14-12-10-8-6-4-2)28-48-51(45,46)50-37-35(43)33(41)32(40)34(42)36(37)44/h10,12,29,32-37,40-44H,3-9,11,13-28H2,1-2H3,(H,45,46)/b12-10-/t29-,32-,33-,34+,35+,36-,37-/m1/s1

AuxInfo 1/1/N:12,11,18,17,23,19,27,13,30,1,32,2,34,14,33,20,31,24,29,28,25,26,21,22,15,16,35,36,37,3,4,5,6,7,8,9,10,38,39,41,42,43,44,45,40,46,47,50,48,49,51/E:(33,34)(35,36)(41,42)(43,44)(45,46)/F:12,11,18,17,23,19,27,13,30,1,32,2,34,14,33,20,31,24,29,28,25,26,21,22,15,16,35,36,37,3,4,5,6,7,8,9,10,38,39,41,42,43,44,45,46,40,47,50,48,49,51/E:(33,34)(35,36)(41,42)(43,44)/rA:120cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;s5;s5;s6;s7;s8s9;;;s1;s2;s3;s4;s11;s12;s13s17;s14;s15;s16;s18;s20;s21;s22;s23;s24s26;s25;s27;s29;s30;s31;s32s33;;;s35s36;d3;d4;;s5;s6;s7;s8;s9;;s3s35;s4s37;s10;s36;d40s46s49s50;s1;s2;s5;s6;s7;s8;s9;s10;s11;s11;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;s36;s37;s41;s42;s43;s44;s45;s46;/rC:6.9655,-1.6014,0;7.3056,-.661,0;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;3.0276,-2.3037,0;11.8186,16.6953,0;5.981,-1.7769,0;6.6613,.1038,0;2.6413,8.9638,0;2.7956,4.6924,0;4.0121,-2.1281,0;11.0538,16.051,0;4.9965,-1.9525,0;6.017,.8686,0;3.4061,9.6081,0;3.4399,3.9277,0;10.2891,15.4067,0;5.3728,1.6333,0;4.1708,10.2524,0;4.0842,3.1629,0;9.5243,14.7624,0;4.7285,2.3981,0;4.9356,10.8966,0;8.7595,14.1181,0;5.7004,11.5409,0;7.9947,13.4738,0;6.4652,12.1852,0;7.23,12.8295,0;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;7.2876,-1.9838,0;7.7979,-.5732,0;-.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;2.9398,-1.8115,0;3.1154,-2.7959,0;2.5354,-2.3915,0;11.4965,17.0777,0;12.1408,16.3129,0;12.201,17.0174,0;5.8932,-1.2847,0;6.0688,-2.2692,0;6.279,-.2184,0;7.0437,.4259,0;2.3191,9.3462,0;2.9634,8.5814,0;3.178,5.0146,0;2.4132,4.3703,0;4.0999,-2.6204,0;3.9243,-1.6359,0;11.376,15.6686,0;10.7317,16.4334,0;4.9087,-1.4603,0;5.0843,-2.4448,0;5.6347,.5464,0;6.3994,1.1907,0;3.0839,9.9904,0;3.7282,9.2257,0;3.8223,4.2498,0;3.0575,3.6055,0;10.6112,15.0243,0;9.9669,15.7891,0;4.9904,1.3112,0;5.7551,1.9555,0;3.8487,10.6347,0;4.493,9.87,0;4.4666,3.485,0;3.7018,2.8407,0;9.8464,14.38,0;9.2021,15.1448,0;4.3461,2.076,0;5.1108,2.7203,0;4.6135,11.279,0;5.2578,10.5143,0;9.0817,13.7357,0;8.4374,14.5005,0;5.3782,11.9233,0;6.0225,11.1585,0;8.3169,13.0914,0;7.6726,13.8562,0;6.143,12.5676,0;6.7873,11.8028,0;7.5521,12.4471,0;6.9078,13.2119,0;.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 ChEBI186750_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186750_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186750_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186750_s0.sdf

Formula	C₃₇H₆₉O₁₃P
MW	752.92
InChIKey	HYAQQBFACIUEMU-QZXCXCNPNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	120
Number_Heavy_Atoms	51
Number_Rings	1
Number_Bonds	120
Rotat_Bonds	39
Unbranched_Chain	13
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	6.83
logP	5.9399
PSA	219.32
MR	197.759
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-739.41671
PM7_Total_Energy_ev	-9496.43465
PM7_Electronic_Energy_ev	-116119.82521
PM7_Dipole_Debye	8.16359
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.516
PM7_LUMO_Energy_ev	-0.487
PM7_COSMO_Area_square_ang	727.11
PM7_COSMO_Volue_cubic_ang	1010.46
PM7_Electron_Affinity_ev	0.487
PM7_Ionization_Energy_ev	9.516
PM7_Energy_Gap_ev	9.029
PM7_Global_Hardness_ev	4.5145
PM7_Global_Softness_ev	0.22150847269908075
PM7_Chemical_Potential_ev	-5.0015
PM7_Electronigativity_ev	5.0015
PM7_Back_Donation_Energy_ev	-1.128625
PM7_Electrophilicity_ev	2.770517471480784
OPENEYE_Name	[(2~{R})-3-[hydroxy-[(2~{R},3~{S},5~{R},6~{S})-2,3,4,5,6-pentahydroxycyclohexoxy]phosphoryl]oxy-2-[(~{Z})-tetradec-9-enoyl]oxy-propyl] tetradecanoate
SMILES	C(=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCC)COP(=O)(O)OC1C(C(C(C(C1O)O)O)O)O)CCCC
Canonical_SMILES	CCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCC/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/C37H69O13P/c1-3-5-7-9-11-13-15-17-19-21-23-25-30(38)47-27-29(49-31(39)26-24-22-20-18-16-14-12-10-8-6-4-2)28-48-51(45,46)50-37-35(43)33(41)32(40)34(42)36(37)44/h10,12,29,32-37,40-44H,3-9,11,13-28H2,1-2H3,(H,45,46)/f/h45H
InChI_3D	1S/C37H69O13P/c1-3-5-7-9-11-13-15-17-19-21-23-25-30(38)47-27-29(49-31(39)26-24-22-20-18-16-14-12-10-8-6-4-2)28-48-51(45,46)50-37-35(43)33(41)32(40)34(42)36(37)44/h10,12,29,32-37,40-44H,3-9,11,13-28H2,1-2H3,(H,45,46)/b12-10-/t29-,32-,33-,34+,35+,36-,37-/m1/s1
AuxInfo	1/1/N:12,11,18,17,23,19,27,13,30,1,32,2,34,14,33,20,31,24,29,28,25,26,21,22,15,16,35,36,37,3,4,5,6,7,8,9,10,38,39,41,42,43,44,45,40,46,47,50,48,49,51/E:(33,34)(35,36)(41,42)(43,44)(45,46)/F:12,11,18,17,23,19,27,13,30,1,32,2,34,14,33,20,31,24,29,28,25,26,21,22,15,16,35,36,37,3,4,5,6,7,8,9,10,38,39,41,42,43,44,45,46,40,47,50,48,49,51/E:(33,34)(35,36)(41,42)(43,44)/rA:120cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;s5;s5;s6;s7;s8s9;;;s1;s2;s3;s4;s11;s12;s13s17;s14;s15;s16;s18;s20;s21;s22;s23;s24s26;s25;s27;s29;s30;s31;s32s33;;;s35s36;d3;d4;;s5;s6;s7;s8;s9;;s3s35;s4s37;s10;s36;d40s46s49s50;s1;s2;s5;s6;s7;s8;s9;s10;s11;s11;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;s36;s37;s41;s42;s43;s44;s45;s46;/rC:6.9655,-1.6014,0;7.3056,-.661,0;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;3.0276,-2.3037,0;11.8186,16.6953,0;5.981,-1.7769,0;6.6613,.1038,0;2.6413,8.9638,0;2.7956,4.6924,0;4.0121,-2.1281,0;11.0538,16.051,0;4.9965,-1.9525,0;6.017,.8686,0;3.4061,9.6081,0;3.4399,3.9277,0;10.2891,15.4067,0;5.3728,1.6333,0;4.1708,10.2524,0;4.0842,3.1629,0;9.5243,14.7624,0;4.7285,2.3981,0;4.9356,10.8966,0;8.7595,14.1181,0;5.7004,11.5409,0;7.9947,13.4738,0;6.4652,12.1852,0;7.23,12.8295,0;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;7.2876,-1.9838,0;7.7979,-.5732,0;-.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;2.9398,-1.8115,0;3.1154,-2.7959,0;2.5354,-2.3915,0;11.4965,17.0777,0;12.1408,16.3129,0;12.201,17.0174,0;5.8932,-1.2847,0;6.0688,-2.2692,0;6.279,-.2184,0;7.0437,.4259,0;2.3191,9.3462,0;2.9634,8.5814,0;3.178,5.0146,0;2.4132,4.3703,0;4.0999,-2.6204,0;3.9243,-1.6359,0;11.376,15.6686,0;10.7317,16.4334,0;4.9087,-1.4603,0;5.0843,-2.4448,0;5.6347,.5464,0;6.3994,1.1907,0;3.0839,9.9904,0;3.7282,9.2257,0;3.8223,4.2498,0;3.0575,3.6055,0;10.6112,15.0243,0;9.9669,15.7891,0;4.9904,1.3112,0;5.7551,1.9555,0;3.8487,10.6347,0;4.493,9.87,0;4.4666,3.485,0;3.7018,2.8407,0;9.8464,14.38,0;9.2021,15.1448,0;4.3461,2.076,0;5.1108,2.7203,0;4.6135,11.279,0;5.2578,10.5143,0;9.0817,13.7357,0;8.4374,14.5005,0;5.3782,11.9233,0;6.0225,11.1585,0;8.3169,13.0914,0;7.6726,13.8562,0;6.143,12.5676,0;6.7873,11.8028,0;7.5521,12.4471,0;6.9078,13.2119,0;.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	ChEBI186750_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186750_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186750_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186750_s0.sdf