CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187594_s0 (102004)

Formula C₄₀H₇₁O₁₃P

MW 790.97

InChIKey XSEQPAZHLYCSJD-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 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 7

logP 6.6622

PSA 219.32

MR 211.232

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -714.99829

PM7_Total_Energy_ev -9890.87728

PM7_Electronic_Energy_ev -133212.60343

PM7_Dipole_Debye 6.68503

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.839

PM7_LUMO_Energy_ev -0.48

PM7_COSMO_Area_square_ang 647.94

PM7_COSMO_Volue_cubic_ang 1084.42

PM7_Electron_Affinity_ev 0.48

PM7_Ionization_Energy_ev 9.839

PM7_Energy_Gap_ev 9.359

PM7_Global_Hardness_ev 4.6795

PM7_Global_Softness_ev 0.21369804466289133

PM7_Chemical_Potential_ev -5.1595

PM7_Electronigativity_ev 5.1595

PM7_Back_Donation_Energy_ev -1.169875

PM7_Electrophilicity_ev 2.844368014745165

OPENEYE_Name [(1~{R})-1-[[hydroxy-[(2~{R},3~{S},5~{R},6~{S})-2,3,4,5,6-pentahydroxycyclohexoxy]phosphoryl]oxymethyl]-2-tridecanoyloxy-ethyl] (6~{Z},9~{Z},12~{Z})-octadeca-6,9,12-trienoate

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

Canonical_SMILES CCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCC/C=CC/C=CC/C=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/c1-3-5-7-9-11-13-15-16-17-18-19-21-23-25-27-29-34(42)52-32(30-50-33(41)28-26-24-22-20-14-12-10-8-6-4-2)31-51-54(48,49)53-40-38(46)36(44)35(43)37(45)39(40)47/h11,13,16-17,19,21,32,35-40,43-47H,3-10,12,14-15,18,20,22-31H2,1-2H3,(H,48,49)/f/h48H

InChI_3D 1S/C40H71O13P/c1-3-5-7-9-11-13-15-16-17-18-19-21-23-25-27-29-34(42)52-32(30-50-33(41)28-26-24-22-20-14-12-10-8-6-4-2)31-51-54(48,49)53-40-38(46)36(44)35(43)37(45)39(40)47/h11,13,16-17,19,21,32,35-40,43-47H,3-10,12,14-15,18,20,22-31H2,1-2H3,(H,48,49)/b13-11-,17-16-,21-19-/t32-,35-,36-,37+,38+,39-,40-/m1/s1

AuxInfo 1/1/N:15,16,23,24,29,30,26,32,20,34,6,36,4,37,18,2,1,17,3,35,5,33,19,31,25,27,28,21,22,38,39,40,7,8,9,10,11,12,13,14,41,42,44,45,46,47,48,43,49,50,53,51,52,54/E:(36,37)(38,39)(44,45)(46,47)(48,49)/F:15,16,23,24,29,30,26,32,20,34,6,36,4,37,18,2,1,17,3,35,5,33,19,31,25,27,28,21,22,38,39,40,7,8,9,10,11,12,13,14,41,42,44,45,46,47,48,49,43,50,53,51,52,54/E:(36,37)(38,39)(44,45)(46,47)/rA:125cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;;;s9;s9;s10;s11;s12s13;;;s1s3;s2s4;s5;s6;s7;s8;s15;s16;s19;s20;s21;s22s25;s23s26;s24;s27;s30;s31;s32;s33;s34;s35s36;;;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:6.8044,-1.4102,0;7.7889,-1.2346,0;5.5158,.1194,0;9.0774,-2.7641,0;5.856,1.0598,0;10.0619,-2.5886,0;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;13.2834,-6.4124,0;11.5371,15.4774,0;6.1601,-.6454,0;8.4331,-1.9994,0;5.2117,1.8245,0;10.7062,-3.3533,0;3.1245,8.3902,0;3.2788,4.1189,0;12.6391,-5.6477,0;10.7723,14.8331,0;4.5674,2.5893,0;11.3505,-4.1181,0;3.8893,9.0345,0;3.9231,3.3541,0;11.9948,-4.8829,0;10.0075,14.1888,0;4.6541,9.6788,0;9.2427,13.5445,0;5.4188,10.3231,0;8.478,12.9002,0;6.1836,10.9674,0;7.7132,12.2559,0;6.9484,11.6116,0;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;6.6343,-1.8804,0;7.9589,-.7644,0;5.0236,.0316,0;8.9074,-3.2343,0;6.3482,1.1475,0;10.232,-2.1184,0;-.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;12.901,-6.7346,0;13.6658,-6.0903,0;13.6055,-6.7948,0;11.8592,15.095,0;11.2149,15.8598,0;11.9195,15.7996,0;5.7777,-.9675,0;6.5425,-.3232,0;8.0508,-2.3215,0;8.8155,-1.6772,0;4.8293,1.5024,0;5.5941,2.1467,0;10.3238,-3.6755,0;11.0886,-3.0312,0;2.8024,8.7726,0;3.4466,8.0078,0;3.6612,4.441,0;2.8964,3.7967,0;13.0215,-5.3255,0;12.2567,-5.9698,0;10.4501,15.2155,0;11.0944,14.4507,0;4.185,2.2672,0;4.9498,2.9115,0;10.9681,-4.4403,0;11.7329,-3.796,0;3.5671,9.4169,0;4.2114,8.6521,0;4.3055,3.6762,0;3.5407,3.0319,0;12.3772,-4.5607,0;11.6124,-5.205,0;9.6854,14.5712,0;10.3297,13.8064,0;4.3319,10.0612,0;4.9762,9.2964,0;8.9206,13.9269,0;9.5649,13.1621,0;5.0967,10.7055,0;5.741,9.9407,0;8.1558,13.2826,0;8.8001,12.5178,0;5.8615,11.3497,0;6.5058,10.585,0;7.391,12.6383,0;8.0353,11.8736,0;6.6262,11.994,0;7.2705,11.2293,0;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 ChEBI187594_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187594_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187594_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187594_s0.sdf

Formula	C₄₀H₇₁O₁₃P
MW	790.97
InChIKey	XSEQPAZHLYCSJD-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	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	7
logP	6.6622
PSA	219.32
MR	211.232
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-714.99829
PM7_Total_Energy_ev	-9890.87728
PM7_Electronic_Energy_ev	-133212.60343
PM7_Dipole_Debye	6.68503
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.839
PM7_LUMO_Energy_ev	-0.48
PM7_COSMO_Area_square_ang	647.94
PM7_COSMO_Volue_cubic_ang	1084.42
PM7_Electron_Affinity_ev	0.48
PM7_Ionization_Energy_ev	9.839
PM7_Energy_Gap_ev	9.359
PM7_Global_Hardness_ev	4.6795
PM7_Global_Softness_ev	0.21369804466289133
PM7_Chemical_Potential_ev	-5.1595
PM7_Electronigativity_ev	5.1595
PM7_Back_Donation_Energy_ev	-1.169875
PM7_Electrophilicity_ev	2.844368014745165
OPENEYE_Name	[(1~{R})-1-[[hydroxy-[(2~{R},3~{S},5~{R},6~{S})-2,3,4,5,6-pentahydroxycyclohexoxy]phosphoryl]oxymethyl]-2-tridecanoyloxy-ethyl] (6~{Z},9~{Z},12~{Z})-octadeca-6,9,12-trienoate
SMILES	C(=CCC=CCCCCC)CC=CCCCCC(=O)OC(COC(=O)CCCCCCCCCCCC)COP(=O)(O)OC1C(C(C(C(C1O)O)O)O)O
Canonical_SMILES	CCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCC/C=CC/C=CC/C=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/c1-3-5-7-9-11-13-15-16-17-18-19-21-23-25-27-29-34(42)52-32(30-50-33(41)28-26-24-22-20-14-12-10-8-6-4-2)31-51-54(48,49)53-40-38(46)36(44)35(43)37(45)39(40)47/h11,13,16-17,19,21,32,35-40,43-47H,3-10,12,14-15,18,20,22-31H2,1-2H3,(H,48,49)/f/h48H
InChI_3D	1S/C40H71O13P/c1-3-5-7-9-11-13-15-16-17-18-19-21-23-25-27-29-34(42)52-32(30-50-33(41)28-26-24-22-20-14-12-10-8-6-4-2)31-51-54(48,49)53-40-38(46)36(44)35(43)37(45)39(40)47/h11,13,16-17,19,21,32,35-40,43-47H,3-10,12,14-15,18,20,22-31H2,1-2H3,(H,48,49)/b13-11-,17-16-,21-19-/t32-,35-,36-,37+,38+,39-,40-/m1/s1
AuxInfo	1/1/N:15,16,23,24,29,30,26,32,20,34,6,36,4,37,18,2,1,17,3,35,5,33,19,31,25,27,28,21,22,38,39,40,7,8,9,10,11,12,13,14,41,42,44,45,46,47,48,43,49,50,53,51,52,54/E:(36,37)(38,39)(44,45)(46,47)(48,49)/F:15,16,23,24,29,30,26,32,20,34,6,36,4,37,18,2,1,17,3,35,5,33,19,31,25,27,28,21,22,38,39,40,7,8,9,10,11,12,13,14,41,42,44,45,46,47,48,49,43,50,53,51,52,54/E:(36,37)(38,39)(44,45)(46,47)/rA:125cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;;;s9;s9;s10;s11;s12s13;;;s1s3;s2s4;s5;s6;s7;s8;s15;s16;s19;s20;s21;s22s25;s23s26;s24;s27;s30;s31;s32;s33;s34;s35s36;;;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:6.8044,-1.4102,0;7.7889,-1.2346,0;5.5158,.1194,0;9.0774,-2.7641,0;5.856,1.0598,0;10.0619,-2.5886,0;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;13.2834,-6.4124,0;11.5371,15.4774,0;6.1601,-.6454,0;8.4331,-1.9994,0;5.2117,1.8245,0;10.7062,-3.3533,0;3.1245,8.3902,0;3.2788,4.1189,0;12.6391,-5.6477,0;10.7723,14.8331,0;4.5674,2.5893,0;11.3505,-4.1181,0;3.8893,9.0345,0;3.9231,3.3541,0;11.9948,-4.8829,0;10.0075,14.1888,0;4.6541,9.6788,0;9.2427,13.5445,0;5.4188,10.3231,0;8.478,12.9002,0;6.1836,10.9674,0;7.7132,12.2559,0;6.9484,11.6116,0;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;6.6343,-1.8804,0;7.9589,-.7644,0;5.0236,.0316,0;8.9074,-3.2343,0;6.3482,1.1475,0;10.232,-2.1184,0;-.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;12.901,-6.7346,0;13.6658,-6.0903,0;13.6055,-6.7948,0;11.8592,15.095,0;11.2149,15.8598,0;11.9195,15.7996,0;5.7777,-.9675,0;6.5425,-.3232,0;8.0508,-2.3215,0;8.8155,-1.6772,0;4.8293,1.5024,0;5.5941,2.1467,0;10.3238,-3.6755,0;11.0886,-3.0312,0;2.8024,8.7726,0;3.4466,8.0078,0;3.6612,4.441,0;2.8964,3.7967,0;13.0215,-5.3255,0;12.2567,-5.9698,0;10.4501,15.2155,0;11.0944,14.4507,0;4.185,2.2672,0;4.9498,2.9115,0;10.9681,-4.4403,0;11.7329,-3.796,0;3.5671,9.4169,0;4.2114,8.6521,0;4.3055,3.6762,0;3.5407,3.0319,0;12.3772,-4.5607,0;11.6124,-5.205,0;9.6854,14.5712,0;10.3297,13.8064,0;4.3319,10.0612,0;4.9762,9.2964,0;8.9206,13.9269,0;9.5649,13.1621,0;5.0967,10.7055,0;5.741,9.9407,0;8.1558,13.2826,0;8.8001,12.5178,0;5.8615,11.3497,0;6.5058,10.585,0;7.391,12.6383,0;8.0353,11.8736,0;6.6262,11.994,0;7.2705,11.2293,0;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	ChEBI187594_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187594_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187594_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187594_s0.sdf