CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186849_s0 (101336)

Formula C₄₀H₇₁O₁₃P

MW 790.97

InChIKey ZXUKQEMBSFEDOC-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 -706.04206

PM7_Total_Energy_ev -9890.7157

PM7_Electronic_Energy_ev -127647.78994

PM7_Dipole_Debye 6.0533

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.542

PM7_LUMO_Energy_ev -0.614

PM7_COSMO_Area_square_ang 720.66

PM7_COSMO_Volue_cubic_ang 1043.9

PM7_Electron_Affinity_ev 0.614

PM7_Ionization_Energy_ev 9.542

PM7_Energy_Gap_ev 8.928

PM7_Global_Hardness_ev 4.464

PM7_Global_Softness_ev 0.22401433691756273

PM7_Chemical_Potential_ev -5.078

PM7_Electronigativity_ev 5.078

PM7_Back_Donation_Energy_ev -1.116

PM7_Electrophilicity_ev 2.8882262544802866

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})-octadeca-6,9,12-trienoate

SMILES C(=CCC=CCCCCC)CC=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=CCCCCC

InChI 1/C40H71O13P/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/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/c1-3-5-7-9-11-13-15-16-17-18-19-21-22-24-26-28-33(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/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:15,16,23,24,29,30,26,32,20,34,6,36,4,37,18,2,1,17,3,35,5,19,33,25,31,27,28,21,22,38,39,40,7,8,9,10,11,12,13,14,41,42,44,45,46,47,48,43,49,50,53,51,52,54/E:(36,37)(38,39)(44,45)(46,47)(48,49)/F:15,16,23,24,29,30,26,32,20,34,6,36,4,37,18,2,1,17,3,35,5,19,33,25,31,27,28,21,22,38,39,40,7,8,9,10,11,12,13,14,41,42,44,45,46,47,48,49,43,50,53,51,52,54/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;s21s25;s22;s23s26;s24;s28;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:8.6535,11.9158,0;8.478,12.9002,0;7.124,10.6272,0;6.5972,13.5806,0;6.1836,10.9674,0;6.4216,14.565,0;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;1.7198,16.2659,0;1.9116,-3.5708,0;7.8888,11.2715,0;7.5376,13.2404,0;5.4188,10.3231,0;5.4813,14.9052,0;3.1245,8.3902,0;3.2788,4.1189,0;2.6602,15.9257,0;2.6764,-2.9265,0;4.6541,9.6788,0;4.5409,15.2454,0;3.8893,9.0345,0;3.9231,3.3541,0;3.6005,15.5856,0;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;9.1237,11.7457,0;8.8603,13.2224,0;7.2118,10.135,0;6.2148,13.2584,0;6.0958,11.4596,0;6.804,14.8872,0;-.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;1.5497,15.7957,0;1.8899,16.7361,0;1.2496,16.436,0;1.5894,-3.1884,0;2.2337,-3.9532,0;1.5292,-3.8929,0;8.2109,10.8891,0;7.5666,11.6539,0;7.3675,12.7702,0;7.7077,13.7106,0;5.741,9.9407,0;5.0967,10.7055,0;5.3112,14.435,0;5.6514,15.3754,0;2.8024,8.7726,0;3.4466,8.0078,0;3.6612,4.441,0;2.8964,3.7967,0;2.8303,16.3959,0;2.4901,15.4555,0;2.9985,-3.3089,0;2.3542,-2.5441,0;4.9762,9.2964,0;4.3319,10.0612,0;4.3708,14.7752,0;4.711,15.7156,0;3.5671,9.4169,0;4.2114,8.6521,0;4.3055,3.6762,0;3.5407,3.0319,0;3.7706,16.0557,0;3.4305,15.1154,0;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 ChEBI186849_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186849_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186849_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186849_s0.sdf

Formula	C₄₀H₇₁O₁₃P
MW	790.97
InChIKey	ZXUKQEMBSFEDOC-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	-706.04206
PM7_Total_Energy_ev	-9890.7157
PM7_Electronic_Energy_ev	-127647.78994
PM7_Dipole_Debye	6.0533
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.542
PM7_LUMO_Energy_ev	-0.614
PM7_COSMO_Area_square_ang	720.66
PM7_COSMO_Volue_cubic_ang	1043.9
PM7_Electron_Affinity_ev	0.614
PM7_Ionization_Energy_ev	9.542
PM7_Energy_Gap_ev	8.928
PM7_Global_Hardness_ev	4.464
PM7_Global_Softness_ev	0.22401433691756273
PM7_Chemical_Potential_ev	-5.078
PM7_Electronigativity_ev	5.078
PM7_Back_Donation_Energy_ev	-1.116
PM7_Electrophilicity_ev	2.8882262544802866
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})-octadeca-6,9,12-trienoate
SMILES	C(=CCC=CCCCCC)CC=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=CCCCCC
InChI	1/C40H71O13P/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/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/c1-3-5-7-9-11-13-15-16-17-18-19-21-22-24-26-28-33(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/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:15,16,23,24,29,30,26,32,20,34,6,36,4,37,18,2,1,17,3,35,5,19,33,25,31,27,28,21,22,38,39,40,7,8,9,10,11,12,13,14,41,42,44,45,46,47,48,43,49,50,53,51,52,54/E:(36,37)(38,39)(44,45)(46,47)(48,49)/F:15,16,23,24,29,30,26,32,20,34,6,36,4,37,18,2,1,17,3,35,5,19,33,25,31,27,28,21,22,38,39,40,7,8,9,10,11,12,13,14,41,42,44,45,46,47,48,49,43,50,53,51,52,54/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;s21s25;s22;s23s26;s24;s28;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:8.6535,11.9158,0;8.478,12.9002,0;7.124,10.6272,0;6.5972,13.5806,0;6.1836,10.9674,0;6.4216,14.565,0;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;1.7198,16.2659,0;1.9116,-3.5708,0;7.8888,11.2715,0;7.5376,13.2404,0;5.4188,10.3231,0;5.4813,14.9052,0;3.1245,8.3902,0;3.2788,4.1189,0;2.6602,15.9257,0;2.6764,-2.9265,0;4.6541,9.6788,0;4.5409,15.2454,0;3.8893,9.0345,0;3.9231,3.3541,0;3.6005,15.5856,0;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;9.1237,11.7457,0;8.8603,13.2224,0;7.2118,10.135,0;6.2148,13.2584,0;6.0958,11.4596,0;6.804,14.8872,0;-.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;1.5497,15.7957,0;1.8899,16.7361,0;1.2496,16.436,0;1.5894,-3.1884,0;2.2337,-3.9532,0;1.5292,-3.8929,0;8.2109,10.8891,0;7.5666,11.6539,0;7.3675,12.7702,0;7.7077,13.7106,0;5.741,9.9407,0;5.0967,10.7055,0;5.3112,14.435,0;5.6514,15.3754,0;2.8024,8.7726,0;3.4466,8.0078,0;3.6612,4.441,0;2.8964,3.7967,0;2.8303,16.3959,0;2.4901,15.4555,0;2.9985,-3.3089,0;2.3542,-2.5441,0;4.9762,9.2964,0;4.3319,10.0612,0;4.3708,14.7752,0;4.711,15.7156,0;3.5671,9.4169,0;4.2114,8.6521,0;4.3055,3.6762,0;3.5407,3.0319,0;3.7706,16.0557,0;3.4305,15.1154,0;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	ChEBI186849_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186849_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186849_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186849_s0.sdf