CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186195_s0 (100744)

Formula C₄₂H₇₁O₁₃P

MW 814.99

InChIKey RSVOENKYQIXGDA-VQOIMOGQNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 127

Number_Heavy_Atoms 56

Number_Rings 1

Number_Bonds 127

Rotat_Bonds 40

Unbranched_Chain 19

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 6.68

logP 6.9944

PSA 219.32

MR 219.898

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -673.39442

PM7_Total_Energy_ev -10135.23491

PM7_Electronic_Energy_ev -138189.44033

PM7_Dipole_Debye 7.80252

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.709

PM7_LUMO_Energy_ev -0.469

PM7_COSMO_Area_square_ang 689.88

PM7_COSMO_Volue_cubic_ang 1115.28

PM7_Electron_Affinity_ev 0.469

PM7_Ionization_Energy_ev 9.709

PM7_Energy_Gap_ev 9.24

PM7_Global_Hardness_ev 4.62

PM7_Global_Softness_ev 0.21645021645021645

PM7_Chemical_Potential_ev -5.089

PM7_Electronigativity_ev 5.089

PM7_Back_Donation_Energy_ev -1.155

PM7_Electrophilicity_ev 2.802805303030303

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] (5~{Z},8~{Z},11~{Z},14~{Z},17~{Z})-icosa-5,8,11,14,17-pentaenoate

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

Canonical_SMILES CCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCC/C=CC/C=CC/C=CC/C=CC/C=CCC)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/C42H71O13P/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-23-25-27-29-31-36(44)54-34(32-52-35(43)30-28-26-24-22-14-12-10-8-6-4-2)33-53-56(50,51)55-42-40(48)38(46)37(45)39(47)41(42)49/h5,7,11,13,16-17,19-20,23,25,34,37-42,45-49H,3-4,6,8-10,12,14-15,18,21-22,24,26-33H2,1-2H3,(H,50,51)/f/h50H

InChI_3D 1S/C42H71O13P/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-23-25-27-29-31-36(44)54-34(32-52-35(43)30-28-26-24-22-14-12-10-8-6-4-2)33-53-56(50,51)55-42-40(48)38(46)37(45)39(47)41(42)49/h5,7,11,13,16-17,19-20,23,25,34,37-42,45-49H,3-4,6,8-10,12,14-15,18,21-22,24,26-33H2,1-2H3,(H,50,51)/b7-5-,13-11-,17-16-,20-19-,25-23-/t34-,37-,38-,39+,40+,41-,42-/m1/s1

AuxInfo 1/1/N:19,20,25,29,9,32,7,34,23,36,5,38,3,39,21,1,2,22,4,6,24,37,8,35,10,33,26,31,30,27,28,40,41,42,11,12,13,14,15,16,17,18,43,44,46,47,48,49,50,45,51,52,55,53,54,56/E:(38,39)(40,41)(46,47)(48,49)(50,51)/F:19,20,25,29,9,32,7,34,23,36,5,38,3,39,21,1,2,22,4,6,24,37,8,35,10,33,26,31,30,27,28,40,41,42,11,12,13,14,15,16,17,18,43,44,46,47,48,49,50,51,45,52,55,53,54,56/E:(38,39)(40,41)(46,47)(48,49)/rA:127cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;;w7;w8;;;;s13;s13;s14;s15;s16s17;;;s1s3;s2s4;s5s7;s6s8;s9s19;s10;s11;s12;s20;s26s28;s27;s29;s31;s32;s33;s34;s35;s36;s37s38;;;s40s41;d11;d12;;s13;s14;s15;s16;s17;;s11s40;s12s42;s18;s41;d45s51s54s55;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s13;s14;s15;s16;s17;s18;s19;s19;s19;s20;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;s40;s41;s41;s42;s46;s47;s48;s49;s50;s51;/rC:6.7683,-4.0557,0;7.1085,-3.1153,0;8.0569,-5.5852,0;5.8199,-1.5858,0;9.0414,-5.4096,0;6.1601,-.6454,0;10.33,-6.9392,0;4.8715,.8842,0;11.3144,-6.7636,0;5.2117,1.8245,0;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;12.603,-8.2932,0;11.5371,15.4774,0;7.4126,-4.8205,0;6.4642,-2.3505,0;9.6857,-6.1744,0;5.5158,.1194,0;11.9587,-7.5284,0;4.5674,2.5893,0;3.1245,8.3902,0;3.2788,4.1189,0;10.7723,14.8331,0;3.9231,3.3541,0;3.8893,9.0345,0;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;6.2761,-4.1435,0;7.6007,-3.0275,0;7.8868,-6.0554,0;5.3277,-1.6735,0;9.2115,-4.9395,0;6.6523,-.5576,0;10.1599,-7.4094,0;4.3793,.7964,0;11.4845,-6.2934,0;5.7039,1.9123,0;-.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;12.2206,-8.6153,0;12.9854,-7.971,0;12.9252,-8.6756,0;11.8592,15.095,0;11.2149,15.8598,0;11.9195,15.7996,0;7.0302,-5.1426,0;7.795,-4.4983,0;6.0818,-2.6727,0;6.8466,-2.0284,0;9.3033,-6.4966,0;10.0681,-5.8523,0;5.1334,-.2028,0;5.8982,.4415,0;11.5763,-7.8505,0;12.3411,-7.2062,0;4.185,2.2672,0;4.9498,2.9115,0;2.8024,8.7726,0;3.4466,8.0078,0;3.6612,4.441,0;2.8964,3.7967,0;10.4501,15.2155,0;11.0944,14.4507,0;3.5407,3.0319,0;4.3055,3.6762,0;3.5671,9.4169,0;4.2114,8.6521,0;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 ChEBI186195_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186195_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186195_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186195_s0.sdf

Formula	C₄₂H₇₁O₁₃P
MW	814.99
InChIKey	RSVOENKYQIXGDA-VQOIMOGQNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	127
Number_Heavy_Atoms	56
Number_Rings	1
Number_Bonds	127
Rotat_Bonds	40
Unbranched_Chain	19
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	6.68
logP	6.9944
PSA	219.32
MR	219.898
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-673.39442
PM7_Total_Energy_ev	-10135.23491
PM7_Electronic_Energy_ev	-138189.44033
PM7_Dipole_Debye	7.80252
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.709
PM7_LUMO_Energy_ev	-0.469
PM7_COSMO_Area_square_ang	689.88
PM7_COSMO_Volue_cubic_ang	1115.28
PM7_Electron_Affinity_ev	0.469
PM7_Ionization_Energy_ev	9.709
PM7_Energy_Gap_ev	9.24
PM7_Global_Hardness_ev	4.62
PM7_Global_Softness_ev	0.21645021645021645
PM7_Chemical_Potential_ev	-5.089
PM7_Electronigativity_ev	5.089
PM7_Back_Donation_Energy_ev	-1.155
PM7_Electrophilicity_ev	2.802805303030303
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] (5~{Z},8~{Z},11~{Z},14~{Z},17~{Z})-icosa-5,8,11,14,17-pentaenoate
SMILES	C(=CCC=CCC=CCCCC(=O)OC(COC(=O)CCCCCCCCCCCC)COP(=O)(O)OC1C(C(C(C(C1O)O)O)O)O)CC=CCC=CCC
Canonical_SMILES	CCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCC/C=CC/C=CC/C=CC/C=CC/C=CCC)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/C42H71O13P/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-23-25-27-29-31-36(44)54-34(32-52-35(43)30-28-26-24-22-14-12-10-8-6-4-2)33-53-56(50,51)55-42-40(48)38(46)37(45)39(47)41(42)49/h5,7,11,13,16-17,19-20,23,25,34,37-42,45-49H,3-4,6,8-10,12,14-15,18,21-22,24,26-33H2,1-2H3,(H,50,51)/f/h50H
InChI_3D	1S/C42H71O13P/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-23-25-27-29-31-36(44)54-34(32-52-35(43)30-28-26-24-22-14-12-10-8-6-4-2)33-53-56(50,51)55-42-40(48)38(46)37(45)39(47)41(42)49/h5,7,11,13,16-17,19-20,23,25,34,37-42,45-49H,3-4,6,8-10,12,14-15,18,21-22,24,26-33H2,1-2H3,(H,50,51)/b7-5-,13-11-,17-16-,20-19-,25-23-/t34-,37-,38-,39+,40+,41-,42-/m1/s1
AuxInfo	1/1/N:19,20,25,29,9,32,7,34,23,36,5,38,3,39,21,1,2,22,4,6,24,37,8,35,10,33,26,31,30,27,28,40,41,42,11,12,13,14,15,16,17,18,43,44,46,47,48,49,50,45,51,52,55,53,54,56/E:(38,39)(40,41)(46,47)(48,49)(50,51)/F:19,20,25,29,9,32,7,34,23,36,5,38,3,39,21,1,2,22,4,6,24,37,8,35,10,33,26,31,30,27,28,40,41,42,11,12,13,14,15,16,17,18,43,44,46,47,48,49,50,51,45,52,55,53,54,56/E:(38,39)(40,41)(46,47)(48,49)/rA:127cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;;w7;w8;;;;s13;s13;s14;s15;s16s17;;;s1s3;s2s4;s5s7;s6s8;s9s19;s10;s11;s12;s20;s26s28;s27;s29;s31;s32;s33;s34;s35;s36;s37s38;;;s40s41;d11;d12;;s13;s14;s15;s16;s17;;s11s40;s12s42;s18;s41;d45s51s54s55;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s13;s14;s15;s16;s17;s18;s19;s19;s19;s20;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;s40;s41;s41;s42;s46;s47;s48;s49;s50;s51;/rC:6.7683,-4.0557,0;7.1085,-3.1153,0;8.0569,-5.5852,0;5.8199,-1.5858,0;9.0414,-5.4096,0;6.1601,-.6454,0;10.33,-6.9392,0;4.8715,.8842,0;11.3144,-6.7636,0;5.2117,1.8245,0;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;12.603,-8.2932,0;11.5371,15.4774,0;7.4126,-4.8205,0;6.4642,-2.3505,0;9.6857,-6.1744,0;5.5158,.1194,0;11.9587,-7.5284,0;4.5674,2.5893,0;3.1245,8.3902,0;3.2788,4.1189,0;10.7723,14.8331,0;3.9231,3.3541,0;3.8893,9.0345,0;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;6.2761,-4.1435,0;7.6007,-3.0275,0;7.8868,-6.0554,0;5.3277,-1.6735,0;9.2115,-4.9395,0;6.6523,-.5576,0;10.1599,-7.4094,0;4.3793,.7964,0;11.4845,-6.2934,0;5.7039,1.9123,0;-.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;12.2206,-8.6153,0;12.9854,-7.971,0;12.9252,-8.6756,0;11.8592,15.095,0;11.2149,15.8598,0;11.9195,15.7996,0;7.0302,-5.1426,0;7.795,-4.4983,0;6.0818,-2.6727,0;6.8466,-2.0284,0;9.3033,-6.4966,0;10.0681,-5.8523,0;5.1334,-.2028,0;5.8982,.4415,0;11.5763,-7.8505,0;12.3411,-7.2062,0;4.185,2.2672,0;4.9498,2.9115,0;2.8024,8.7726,0;3.4466,8.0078,0;3.6612,4.441,0;2.8964,3.7967,0;10.4501,15.2155,0;11.0944,14.4507,0;3.5407,3.0319,0;4.3055,3.6762,0;3.5671,9.4169,0;4.2114,8.6521,0;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	ChEBI186195_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186195_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186195_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186195_s0.sdf