CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186200_s0_p0 (100750)

Formula C₄₀H₆₉O₁₃P

MW 788.95

InChIKey MVRQPZGCHVIQMS-GVPZZKQMNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 123

Number_Heavy_Atoms 54

Number_Rings 1

Number_Bonds 123

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 6.35

logP 6.4382

PSA 219.32

MR 210.758

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -684.97423

PM7_Total_Energy_ev -9863.16182

PM7_Electronic_Energy_ev -128157.5007

PM7_Dipole_Debye 0.60364

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.585

PM7_LUMO_Energy_ev -0.868

PM7_COSMO_Area_square_ang 695.01

PM7_COSMO_Volue_cubic_ang 1050

PM7_Electron_Affinity_ev 0.868

PM7_Ionization_Energy_ev 9.585

PM7_Energy_Gap_ev 8.717

PM7_Global_Hardness_ev 4.3585

PM7_Global_Softness_ev 0.22943673282092464

PM7_Chemical_Potential_ev -5.2265

PM7_Electronigativity_ev 5.2265

PM7_Back_Donation_Energy_ev -1.089625

PM7_Electrophilicity_ev 3.1336815704944363

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

SMILES C(=CCC=CCC)CC=CCC=CCCCCC(=O)OCC(COP(=O)(O)OC1C(C(C(C(C1O)O)O)O)O)OC(=O)CCCCCCCCCCCC

Canonical_SMILES CCCCCCCCCCCCC(=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)CCCC/C=CC/C=CC/C=CC/C=CCC

InChI 1/C40H69O13P/c1-3-5-7-9-11-13-15-16-17-18-19-21-22-24-26-28-33(41)50-30-32(52-34(42)29-27-25-23-20-14-12-10-8-6-4-2)31-51-54(48,49)53-40-38(46)36(44)35(43)37(45)39(40)47/h5,7,11,13,16-17,19,21,32,35-40,43-47H,3-4,6,8-10,12,14-15,18,20,22-31H2,1-2H3,(H,48,49)/f/h48H

InChI_3D 1S/C40H69O13P/c1-3-5-7-9-11-13-15-16-17-18-19-21-22-24-26-28-33(41)50-30-32(52-34(42)29-27-25-23-20-14-12-10-8-6-4-2)31-51-54(48,49)53-40-38(46)36(44)35(43)37(45)39(40)47/h5,7,11,13,16-17,19,21,32,35-40,43-47H,3-4,6,8-10,12,14-15,18,20,22-31H2,1-2H3,(H,48,49)/b7-5-,13-11-,17-16-,21-19-/t32-,35-,36-,37+,38+,39-,40-/m1/s1

AuxInfo 1/1/N:17,18,22,26,7,30,5,32,20,34,3,36,1,37,19,2,4,21,6,35,8,23,33,27,31,28,29,24,25,38,39,40,9,10,11,12,13,14,15,16,41,42,44,45,46,47,48,43,49,50,53,51,52,54/E:(36,37)(38,39)(44,45)(46,47)(48,49)/F:17,18,22,26,7,30,5,32,20,34,3,36,1,37,19,2,4,21,6,35,8,23,33,27,31,28,29,24,25,38,39,40,9,10,11,12,13,14,15,16,41,42,44,45,46,47,48,49,43,50,53,51,52,54/E:(36,37)(38,39)(44,45)(46,47)/rA:123cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;w5;w6;;;;s11;s11;s12;s13;s14s15;;;s1s2;s3s5;s4s6;s7s17;s8;s9;s10;s18;s23;s24s27;s25;s26;s29;s30;s31;s32;s33;s34;s35s36;;;s38s39;d9;d10;;s11;s12;s13;s14;s15;;s9s38;s10s40;s16;s39;d43s49s52s53;s1;s2;s3;s4;s5;s6;s7;s8;s11;s12;s13;s14;s15;s16;s17;s17;s17;s18;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:11.1235,12.8642,0;9.5939,11.5756,0;12.0638,12.524,0;8.6535,11.9158,0;12.415,10.5551,0;7.124,10.6272,0;13.3554,10.2149,0;6.1836,10.9674,0;2.3597,7.7459,0;2.6345,4.8836,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;13.7065,8.246,0;1.9116,-3.5708,0;10.3587,12.2199,0;12.2394,11.5396,0;7.8888,11.2715,0;13.5309,9.2305,0;5.4188,10.3231,0;3.1245,8.3902,0;3.2788,4.1189,0;2.6764,-2.9265,0;4.6541,9.6788,0;3.8893,9.0345,0;3.9231,3.3541,0;3.4412,-2.2822,0;4.5674,2.5893,0;4.2059,-1.6379,0;5.2117,1.8245,0;4.9707,-.9936,0;5.856,1.0598,0;5.7355,-.3493,0;6.5003,.295,0;1.7705,6.1171,0;.241,4.8285,0;1.0057,5.4728,0;1.4194,8.0861,0;2.9747,5.824,0;-2.0534,2.8957,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;-2.5903,1.1954,0;1.4725,3.1448,0;-1.9329,4.3047,0;2.5353,6.7614,0;1.65,4.7081,0;-.6443,2.7752,0;-.5238,4.1843,0;-1.2886,3.54,0;11.0357,13.3564,0;9.6817,11.0834,0;12.4462,12.8462,0;8.5657,12.408,0;12.0326,10.2329,0;7.2118,10.135,0;13.7377,10.5371,0;6.0958,11.4596,0;-.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;13.2143,8.1582,0;14.1988,8.3338,0;13.7943,7.7538,0;1.5894,-3.1884,0;2.2337,-3.9532,0;1.5292,-3.8929,0;10.6808,11.8375,0;10.0365,12.6023,0;11.7472,11.4518,0;12.7316,11.6273,0;8.2109,10.8891,0;7.5666,11.6539,0;13.0387,9.1427,0;14.0232,9.3182,0;5.741,9.9407,0;5.0967,10.7055,0;2.8024,8.7726,0;3.4466,8.0078,0;3.6612,4.441,0;2.8964,3.7967,0;2.9985,-3.3089,0;2.3542,-2.5441,0;4.9762,9.2964,0;4.3319,10.0612,0;3.5671,9.4169,0;4.2114,8.6521,0;4.3055,3.6762,0;3.5407,3.0319,0;3.7633,-2.6646,0;3.119,-1.8998,0;4.9498,2.9115,0;4.185,2.2672,0;3.8838,-1.2555,0;4.5281,-2.0203,0;5.5941,2.1467,0;4.8293,1.5024,0;4.6486,-.6112,0;5.2929,-1.376,0;6.2384,1.3819,0;5.4736,.7376,0;5.4133,.0331,0;6.0576,-.7317,0;6.8224,-.0874,0;6.8827,.6171,0;1.4484,6.4995,0;2.0927,5.7347,0;.5631,4.4462,0;-.0812,5.2109,0;.6836,5.8552,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;-2.9125,1.5778,0;1.9652,3.2297,0;-2.4251,4.2169,0;

Duplicates ChEBI186200_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186200_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186200_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186200_s0_p0.sdf

Formula	C₄₀H₆₉O₁₃P
MW	788.95
InChIKey	MVRQPZGCHVIQMS-GVPZZKQMNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	123
Number_Heavy_Atoms	54
Number_Rings	1
Number_Bonds	123
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	6.35
logP	6.4382
PSA	219.32
MR	210.758
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-684.97423
PM7_Total_Energy_ev	-9863.16182
PM7_Electronic_Energy_ev	-128157.5007
PM7_Dipole_Debye	0.60364
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.585
PM7_LUMO_Energy_ev	-0.868
PM7_COSMO_Area_square_ang	695.01
PM7_COSMO_Volue_cubic_ang	1050
PM7_Electron_Affinity_ev	0.868
PM7_Ionization_Energy_ev	9.585
PM7_Energy_Gap_ev	8.717
PM7_Global_Hardness_ev	4.3585
PM7_Global_Softness_ev	0.22943673282092464
PM7_Chemical_Potential_ev	-5.2265
PM7_Electronigativity_ev	5.2265
PM7_Back_Donation_Energy_ev	-1.089625
PM7_Electrophilicity_ev	3.1336815704944363
OPENEYE_Name	[(2~{R})-3-[hydroxy-[(2~{R},3~{S},5~{R},6~{S})-2,3,4,5,6-pentahydroxycyclohexoxy]phosphoryl]oxy-2-tridecanoyloxy-propyl] (6~{Z},9~{Z},12~{Z},15~{Z})-octadeca-6,9,12,15-tetraenoate
SMILES	C(=CCC=CCC)CC=CCC=CCCCCC(=O)OCC(COP(=O)(O)OC1C(C(C(C(C1O)O)O)O)O)OC(=O)CCCCCCCCCCCC
Canonical_SMILES	CCCCCCCCCCCCC(=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)CCCC/C=CC/C=CC/C=CC/C=CCC
InChI	1/C40H69O13P/c1-3-5-7-9-11-13-15-16-17-18-19-21-22-24-26-28-33(41)50-30-32(52-34(42)29-27-25-23-20-14-12-10-8-6-4-2)31-51-54(48,49)53-40-38(46)36(44)35(43)37(45)39(40)47/h5,7,11,13,16-17,19,21,32,35-40,43-47H,3-4,6,8-10,12,14-15,18,20,22-31H2,1-2H3,(H,48,49)/f/h48H
InChI_3D	1S/C40H69O13P/c1-3-5-7-9-11-13-15-16-17-18-19-21-22-24-26-28-33(41)50-30-32(52-34(42)29-27-25-23-20-14-12-10-8-6-4-2)31-51-54(48,49)53-40-38(46)36(44)35(43)37(45)39(40)47/h5,7,11,13,16-17,19,21,32,35-40,43-47H,3-4,6,8-10,12,14-15,18,20,22-31H2,1-2H3,(H,48,49)/b7-5-,13-11-,17-16-,21-19-/t32-,35-,36-,37+,38+,39-,40-/m1/s1
AuxInfo	1/1/N:17,18,22,26,7,30,5,32,20,34,3,36,1,37,19,2,4,21,6,35,8,23,33,27,31,28,29,24,25,38,39,40,9,10,11,12,13,14,15,16,41,42,44,45,46,47,48,43,49,50,53,51,52,54/E:(36,37)(38,39)(44,45)(46,47)(48,49)/F:17,18,22,26,7,30,5,32,20,34,3,36,1,37,19,2,4,21,6,35,8,23,33,27,31,28,29,24,25,38,39,40,9,10,11,12,13,14,15,16,41,42,44,45,46,47,48,49,43,50,53,51,52,54/E:(36,37)(38,39)(44,45)(46,47)/rA:123cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;w5;w6;;;;s11;s11;s12;s13;s14s15;;;s1s2;s3s5;s4s6;s7s17;s8;s9;s10;s18;s23;s24s27;s25;s26;s29;s30;s31;s32;s33;s34;s35s36;;;s38s39;d9;d10;;s11;s12;s13;s14;s15;;s9s38;s10s40;s16;s39;d43s49s52s53;s1;s2;s3;s4;s5;s6;s7;s8;s11;s12;s13;s14;s15;s16;s17;s17;s17;s18;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:11.1235,12.8642,0;9.5939,11.5756,0;12.0638,12.524,0;8.6535,11.9158,0;12.415,10.5551,0;7.124,10.6272,0;13.3554,10.2149,0;6.1836,10.9674,0;2.3597,7.7459,0;2.6345,4.8836,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;13.7065,8.246,0;1.9116,-3.5708,0;10.3587,12.2199,0;12.2394,11.5396,0;7.8888,11.2715,0;13.5309,9.2305,0;5.4188,10.3231,0;3.1245,8.3902,0;3.2788,4.1189,0;2.6764,-2.9265,0;4.6541,9.6788,0;3.8893,9.0345,0;3.9231,3.3541,0;3.4412,-2.2822,0;4.5674,2.5893,0;4.2059,-1.6379,0;5.2117,1.8245,0;4.9707,-.9936,0;5.856,1.0598,0;5.7355,-.3493,0;6.5003,.295,0;1.7705,6.1171,0;.241,4.8285,0;1.0057,5.4728,0;1.4194,8.0861,0;2.9747,5.824,0;-2.0534,2.8957,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;-2.5903,1.1954,0;1.4725,3.1448,0;-1.9329,4.3047,0;2.5353,6.7614,0;1.65,4.7081,0;-.6443,2.7752,0;-.5238,4.1843,0;-1.2886,3.54,0;11.0357,13.3564,0;9.6817,11.0834,0;12.4462,12.8462,0;8.5657,12.408,0;12.0326,10.2329,0;7.2118,10.135,0;13.7377,10.5371,0;6.0958,11.4596,0;-.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;13.2143,8.1582,0;14.1988,8.3338,0;13.7943,7.7538,0;1.5894,-3.1884,0;2.2337,-3.9532,0;1.5292,-3.8929,0;10.6808,11.8375,0;10.0365,12.6023,0;11.7472,11.4518,0;12.7316,11.6273,0;8.2109,10.8891,0;7.5666,11.6539,0;13.0387,9.1427,0;14.0232,9.3182,0;5.741,9.9407,0;5.0967,10.7055,0;2.8024,8.7726,0;3.4466,8.0078,0;3.6612,4.441,0;2.8964,3.7967,0;2.9985,-3.3089,0;2.3542,-2.5441,0;4.9762,9.2964,0;4.3319,10.0612,0;3.5671,9.4169,0;4.2114,8.6521,0;4.3055,3.6762,0;3.5407,3.0319,0;3.7633,-2.6646,0;3.119,-1.8998,0;4.9498,2.9115,0;4.185,2.2672,0;3.8838,-1.2555,0;4.5281,-2.0203,0;5.5941,2.1467,0;4.8293,1.5024,0;4.6486,-.6112,0;5.2929,-1.376,0;6.2384,1.3819,0;5.4736,.7376,0;5.4133,.0331,0;6.0576,-.7317,0;6.8224,-.0874,0;6.8827,.6171,0;1.4484,6.4995,0;2.0927,5.7347,0;.5631,4.4462,0;-.0812,5.2109,0;.6836,5.8552,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;-2.9125,1.5778,0;1.9652,3.2297,0;-2.4251,4.2169,0;
Duplicates	ChEBI186200_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186200_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186200_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186200_s0_p0.sdf