CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187370_s0 (101801)

Formula C₃₄H₆₅O₁₃P

MW 712.85

InChIKey XKQUMYOGLKTHHB-UBYUDQPVNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 113

Number_Heavy_Atoms 48

Number_Rings 1

Number_Bonds 113

Rotat_Bonds 37

Unbranched_Chain 12

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 6.41

logP 4.9936

PSA 219.32

MR 183.812

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -749.93446

PM7_Total_Energy_ev -9074.23384

PM7_Electronic_Energy_ev -113124.3114

PM7_Dipole_Debye 8.60703

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.955

PM7_LUMO_Energy_ev -0.5

PM7_COSMO_Area_square_ang 634.15

PM7_COSMO_Volue_cubic_ang 948.1

PM7_Electron_Affinity_ev 0.5

PM7_Ionization_Energy_ev 9.955

PM7_Energy_Gap_ev 9.455

PM7_Global_Hardness_ev 4.7275

PM7_Global_Softness_ev 0.21152829190904285

PM7_Chemical_Potential_ev -5.2275

PM7_Electronigativity_ev 5.2275

PM7_Back_Donation_Energy_ev -1.181875

PM7_Electrophilicity_ev 2.8901910364886305

OPENEYE_Name [(2~{R})-2-dodecanoyloxy-3-[hydroxy-[(2~{R},3~{S},5~{R},6~{S})-2,3,4,5,6-pentahydroxycyclohexoxy]phosphoryl]oxy-propyl] tridecanoate

SMILES C(=O)(CCCCCCCCCCCC)OCC(COP(=O)(O)OC1C(C(C(C(C1O)O)O)O)O)OC(=O)CCCCCCCCCCC

Canonical_SMILES CCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCCCCCC)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/C34H65O13P/c1-3-5-7-9-11-13-15-16-18-20-22-27(35)44-24-26(46-28(36)23-21-19-17-14-12-10-8-6-4-2)25-45-48(42,43)47-34-32(40)30(38)29(37)31(39)33(34)41/h26,29-34,37-41H,3-25H2,1-2H3,(H,42,43)/f/h42H

InChI_3D 1S/C34H65O13P/c1-3-5-7-9-11-13-15-16-18-20-22-27(35)44-24-26(46-28(36)23-21-19-17-14-12-10-8-6-4-2)25-45-48(42,43)47-34-32(40)30(38)29(37)31(39)33(34)41/h26,29-34,37-41H,3-25H2,1-2H3,(H,42,43)/t26-,29-,30-,31+,32+,33-,34-/m1/s1

AuxInfo 1/1/N:10,9,14,13,18,17,22,21,26,25,30,29,31,28,27,23,24,19,20,15,16,11,12,32,33,34,1,2,3,4,5,6,7,8,35,36,38,39,40,41,42,37,43,44,47,45,46,48/E:(30,31)(32,33)(38,39)(40,41)(42,43)/F:10,9,14,13,18,17,22,21,26,25,30,29,31,28,27,23,24,19,20,15,16,11,12,32,33,34,1,2,3,4,5,6,7,8,35,36,38,39,40,41,42,43,37,44,47,45,46,48/E:(30,31)(32,33)(38,39)(40,41)/rA:113cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;;;s1;s2;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25s28;s26;s27s30;;;s32s33;d1;d2;;s3;s4;s5;s6;s7;;s1s32;s2s34;s8;s33;d37s43s46s47;s3;s4;s5;s6;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;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;s38;s39;s40;s41;s42;s43;/rC: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;5.4945,-3.1675,0;11.5371,15.4774,0;3.1245,8.3902,0;3.2788,4.1189,0;6.2593,-2.5232,0;10.7723,14.8331,0;3.8893,9.0345,0;3.9231,3.3541,0;7.0241,-1.8789,0;10.0075,14.1888,0;4.6541,9.6788,0;4.5674,2.5893,0;7.7889,-1.2346,0;9.2427,13.5445,0;5.4188,10.3231,0;5.2117,1.8245,0;7.1446,-.4698,0;8.478,12.9002,0;6.1836,10.9674,0;5.856,1.0598,0;6.5003,.295,0;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;-.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;5.8167,-3.5499,0;5.1724,-2.7851,0;5.1121,-3.4896,0;11.8592,15.095,0;11.2149,15.8598,0;11.9195,15.7996,0;2.8024,8.7726,0;3.4466,8.0078,0;3.6612,4.441,0;2.8964,3.7967,0;5.9371,-2.1408,0;6.5814,-2.9056,0;10.4501,15.2155,0;11.0944,14.4507,0;3.5671,9.4169,0;4.2114,8.6521,0;4.3055,3.6762,0;3.5407,3.0319,0;6.7019,-1.4965,0;7.3462,-2.2613,0;9.6854,14.5712,0;10.3297,13.8064,0;4.3319,10.0612,0;4.9762,9.2964,0;4.9498,2.9115,0;4.185,2.2672,0;8.1712,-.9124,0;8.111,-1.617,0;8.9206,13.9269,0;9.5649,13.1621,0;5.0967,10.7055,0;5.741,9.9407,0;5.5941,2.1467,0;4.8293,1.5024,0;6.7622,-.792,0;7.5269,-.1477,0;8.1558,13.2826,0;8.8001,12.5178,0;5.8615,11.3497,0;6.5058,10.585,0;6.2384,1.3819,0;5.4736,.7376,0;6.1179,-.0272,0;6.8827,.6171,0;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 ChEBI187370_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187370_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187370_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187370_s0.sdf

Formula	C₃₄H₆₅O₁₃P
MW	712.85
InChIKey	XKQUMYOGLKTHHB-UBYUDQPVNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	113
Number_Heavy_Atoms	48
Number_Rings	1
Number_Bonds	113
Rotat_Bonds	37
Unbranched_Chain	12
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	6.41
logP	4.9936
PSA	219.32
MR	183.812
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-749.93446
PM7_Total_Energy_ev	-9074.23384
PM7_Electronic_Energy_ev	-113124.3114
PM7_Dipole_Debye	8.60703
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.955
PM7_LUMO_Energy_ev	-0.5
PM7_COSMO_Area_square_ang	634.15
PM7_COSMO_Volue_cubic_ang	948.1
PM7_Electron_Affinity_ev	0.5
PM7_Ionization_Energy_ev	9.955
PM7_Energy_Gap_ev	9.455
PM7_Global_Hardness_ev	4.7275
PM7_Global_Softness_ev	0.21152829190904285
PM7_Chemical_Potential_ev	-5.2275
PM7_Electronigativity_ev	5.2275
PM7_Back_Donation_Energy_ev	-1.181875
PM7_Electrophilicity_ev	2.8901910364886305
OPENEYE_Name	[(2~{R})-2-dodecanoyloxy-3-[hydroxy-[(2~{R},3~{S},5~{R},6~{S})-2,3,4,5,6-pentahydroxycyclohexoxy]phosphoryl]oxy-propyl] tridecanoate
SMILES	C(=O)(CCCCCCCCCCCC)OCC(COP(=O)(O)OC1C(C(C(C(C1O)O)O)O)O)OC(=O)CCCCCCCCCCC
Canonical_SMILES	CCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCCCCCC)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/C34H65O13P/c1-3-5-7-9-11-13-15-16-18-20-22-27(35)44-24-26(46-28(36)23-21-19-17-14-12-10-8-6-4-2)25-45-48(42,43)47-34-32(40)30(38)29(37)31(39)33(34)41/h26,29-34,37-41H,3-25H2,1-2H3,(H,42,43)/f/h42H
InChI_3D	1S/C34H65O13P/c1-3-5-7-9-11-13-15-16-18-20-22-27(35)44-24-26(46-28(36)23-21-19-17-14-12-10-8-6-4-2)25-45-48(42,43)47-34-32(40)30(38)29(37)31(39)33(34)41/h26,29-34,37-41H,3-25H2,1-2H3,(H,42,43)/t26-,29-,30-,31+,32+,33-,34-/m1/s1
AuxInfo	1/1/N:10,9,14,13,18,17,22,21,26,25,30,29,31,28,27,23,24,19,20,15,16,11,12,32,33,34,1,2,3,4,5,6,7,8,35,36,38,39,40,41,42,37,43,44,47,45,46,48/E:(30,31)(32,33)(38,39)(40,41)(42,43)/F:10,9,14,13,18,17,22,21,26,25,30,29,31,28,27,23,24,19,20,15,16,11,12,32,33,34,1,2,3,4,5,6,7,8,35,36,38,39,40,41,42,43,37,44,47,45,46,48/E:(30,31)(32,33)(38,39)(40,41)/rA:113cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;;;s1;s2;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25s28;s26;s27s30;;;s32s33;d1;d2;;s3;s4;s5;s6;s7;;s1s32;s2s34;s8;s33;d37s43s46s47;s3;s4;s5;s6;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;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;s38;s39;s40;s41;s42;s43;/rC: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;5.4945,-3.1675,0;11.5371,15.4774,0;3.1245,8.3902,0;3.2788,4.1189,0;6.2593,-2.5232,0;10.7723,14.8331,0;3.8893,9.0345,0;3.9231,3.3541,0;7.0241,-1.8789,0;10.0075,14.1888,0;4.6541,9.6788,0;4.5674,2.5893,0;7.7889,-1.2346,0;9.2427,13.5445,0;5.4188,10.3231,0;5.2117,1.8245,0;7.1446,-.4698,0;8.478,12.9002,0;6.1836,10.9674,0;5.856,1.0598,0;6.5003,.295,0;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;-.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;5.8167,-3.5499,0;5.1724,-2.7851,0;5.1121,-3.4896,0;11.8592,15.095,0;11.2149,15.8598,0;11.9195,15.7996,0;2.8024,8.7726,0;3.4466,8.0078,0;3.6612,4.441,0;2.8964,3.7967,0;5.9371,-2.1408,0;6.5814,-2.9056,0;10.4501,15.2155,0;11.0944,14.4507,0;3.5671,9.4169,0;4.2114,8.6521,0;4.3055,3.6762,0;3.5407,3.0319,0;6.7019,-1.4965,0;7.3462,-2.2613,0;9.6854,14.5712,0;10.3297,13.8064,0;4.3319,10.0612,0;4.9762,9.2964,0;4.9498,2.9115,0;4.185,2.2672,0;8.1712,-.9124,0;8.111,-1.617,0;8.9206,13.9269,0;9.5649,13.1621,0;5.0967,10.7055,0;5.741,9.9407,0;5.5941,2.1467,0;4.8293,1.5024,0;6.7622,-.792,0;7.5269,-.1477,0;8.1558,13.2826,0;8.8001,12.5178,0;5.8615,11.3497,0;6.5058,10.585,0;6.2384,1.3819,0;5.4736,.7376,0;6.1179,-.0272,0;6.8827,.6171,0;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	ChEBI187370_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187370_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187370_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187370_s0.sdf