CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186478_s0 (101005)

Formula C₃₅H₆₅O₁₃P

MW 724.86

InChIKey YOFWHMBVUYEZQE-ZGQWZVPSNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 114

Number_Heavy_Atoms 49

Number_Rings 1

Number_Bonds 114

Rotat_Bonds 37

Unbranched_Chain 15

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 5.84

logP 5.1597

PSA 219.32

MR 188.145

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -729.60271

PM7_Total_Energy_ev -9196.51818

PM7_Electronic_Energy_ev -111318.1266

PM7_Dipole_Debye 6.73337

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.597

PM7_LUMO_Energy_ev -0.448

PM7_COSMO_Area_square_ang 678.31

PM7_COSMO_Volue_cubic_ang 968.04

PM7_Electron_Affinity_ev 0.448

PM7_Ionization_Energy_ev 9.597

PM7_Energy_Gap_ev 9.149

PM7_Global_Hardness_ev 4.5745

PM7_Global_Softness_ev 0.21860312602470217

PM7_Chemical_Potential_ev -5.0225

PM7_Electronigativity_ev 5.0225

PM7_Back_Donation_Energy_ev -1.143625

PM7_Electrophilicity_ev 2.757187260902831

OPENEYE_Name [(1~{R})-1-(decanoyloxymethyl)-2-[hydroxy-[(2~{R},3~{S},5~{R},6~{S})-2,3,4,5,6-pentahydroxycyclohexoxy]phosphoryl]oxy-ethyl] (~{Z})-hexadec-9-enoate

SMILES C(=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCC)COP(=O)(O)OC1C(C(C(C(C1O)O)O)O)O)CCCCCC

Canonical_SMILES CCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCC/C=CCCCCCC)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/C35H65O13P/c1-3-5-7-9-11-12-13-14-15-16-18-20-22-24-29(37)47-27(25-45-28(36)23-21-19-17-10-8-6-4-2)26-46-49(43,44)48-35-33(41)31(39)30(38)32(40)34(35)42/h12-13,27,30-35,38-42H,3-11,14-26H2,1-2H3,(H,43,44)/f/h43H

InChI_3D 1S/C35H65O13P/c1-3-5-7-9-11-12-13-14-15-16-18-20-22-24-29(37)47-27(25-45-28(36)23-21-19-17-10-8-6-4-2)26-46-49(43,44)48-35-33(41)31(39)30(38)32(40)34(35)42/h12-13,27,30-35,38-42H,3-11,14-26H2,1-2H3,(H,43,44)/b13-12-/t27-,30-,31-,32+,33+,34-,35-/m1/s1

AuxInfo 1/1/N:11,12,17,18,23,24,25,29,19,32,13,1,2,14,20,26,31,30,27,28,21,22,15,16,33,34,35,3,4,5,6,7,8,9,10,36,37,39,40,41,42,43,38,44,45,48,46,47,49/E:(31,32)(33,34)(39,40)(41,42)(43,44)/F:11,12,17,18,23,24,25,29,19,32,13,1,2,14,20,26,31,30,27,28,21,22,15,16,33,34,35,3,4,5,6,7,8,9,10,36,37,39,40,41,42,43,44,38,45,48,46,47,49/E:(31,32)(33,34)(39,40)(41,42)/rA:114cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;s5;s5;s6;s7;s8s9;;;s1;s2;s3;s4;s11;s12;s13;s14;s15;s16;s17;s18;s19s23;s20;s21;s22;s24;s26s28;s27;s29s31;;;s33s34;d3;d4;;s5;s6;s7;s8;s9;;s3s33;s4s35;s10;s34;d38s44s47s48;s1;s2;s5;s6;s7;s8;s9;s10;s11;s11;s11;s12;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;s34;s35;s39;s40;s41;s42;s43;s44;/rC:-5.4372,13.1206,0;-4.4527,13.2962,0;3.4757,6.4213,0;.7016,7.178,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-7.4782,7.4784,0;5.0559,-2.4389,0;-5.7774,12.1803,0;-3.8084,12.5314,0;3.6513,5.4368,0;.0573,7.9428,0;-7.138,8.4188,0;4.8803,-1.4545,0;-6.1175,11.2399,0;-3.1641,11.7666,0;3.8268,4.4523,0;-.587,8.7075,0;-6.7979,9.3592,0;4.7048,-.47,0;-6.4577,10.2995,0;-2.5198,11.0019,0;4.0024,3.4679,0;-1.2313,9.4723,0;4.5292,.5145,0;-1.8755,10.2371,0;4.178,2.4834,0;4.3536,1.4989,0;1.7705,6.1171,0;.241,4.8285,0;1.0057,5.4728,0;4.2404,7.0655,0;1.6861,7.3536,0;-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;.3615,6.2376,0;-.6443,2.7752,0;-.5238,4.1843,0;-1.2886,3.54,0;-5.7593,13.503,0;-4.2826,13.7664,0;-.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;-7.9484,7.6485,0;-7.008,7.3084,0;-7.6483,7.0083,0;5.5482,-2.3511,0;4.5637,-2.5267,0;5.1437,-2.9312,0;-5.3072,12.0102,0;-6.2475,12.3503,0;-4.1908,12.2093,0;-3.426,12.8536,0;4.1435,5.5246,0;3.159,5.349,0;.4397,8.2649,0;-.3251,7.6206,0;-6.6679,8.2487,0;-7.6082,8.5889,0;4.3881,-1.5423,0;5.3726,-1.3667,0;-5.6473,11.0698,0;-6.5877,11.41,0;-3.5465,11.4445,0;-2.7817,12.0888,0;4.3191,4.5401,0;3.3346,4.3645,0;-.2046,9.0297,0;-.9693,8.3854,0;-7.2681,9.5293,0;-6.3277,9.1891,0;4.2125,-.5578,0;5.197,-.3822,0;-5.9875,10.1294,0;-6.9279,10.4696,0;-2.9022,10.6797,0;-2.1374,11.324,0;4.4947,3.5557,0;3.5102,3.3801,0;-.8489,9.7945,0;-1.6136,9.1502,0;4.0369,.4267,0;5.0214,.6023,0;-2.2579,9.9149,0;-1.4932,10.5592,0;4.6702,2.5712,0;3.6858,2.3956,0;3.8614,1.4111,0;4.8458,1.5867,0;2.0927,5.7347,0;1.4484,6.4995,0;.5631,4.4462,0;-.0812,5.2109,0;1.3279,5.0904,0;.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 ChEBI186478_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186478_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186478_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186478_s0.sdf

Formula	C₃₅H₆₅O₁₃P
MW	724.86
InChIKey	YOFWHMBVUYEZQE-ZGQWZVPSNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	114
Number_Heavy_Atoms	49
Number_Rings	1
Number_Bonds	114
Rotat_Bonds	37
Unbranched_Chain	15
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	5.84
logP	5.1597
PSA	219.32
MR	188.145
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-729.60271
PM7_Total_Energy_ev	-9196.51818
PM7_Electronic_Energy_ev	-111318.1266
PM7_Dipole_Debye	6.73337
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.597
PM7_LUMO_Energy_ev	-0.448
PM7_COSMO_Area_square_ang	678.31
PM7_COSMO_Volue_cubic_ang	968.04
PM7_Electron_Affinity_ev	0.448
PM7_Ionization_Energy_ev	9.597
PM7_Energy_Gap_ev	9.149
PM7_Global_Hardness_ev	4.5745
PM7_Global_Softness_ev	0.21860312602470217
PM7_Chemical_Potential_ev	-5.0225
PM7_Electronigativity_ev	5.0225
PM7_Back_Donation_Energy_ev	-1.143625
PM7_Electrophilicity_ev	2.757187260902831
OPENEYE_Name	[(1~{R})-1-(decanoyloxymethyl)-2-[hydroxy-[(2~{R},3~{S},5~{R},6~{S})-2,3,4,5,6-pentahydroxycyclohexoxy]phosphoryl]oxy-ethyl] (~{Z})-hexadec-9-enoate
SMILES	C(=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCC)COP(=O)(O)OC1C(C(C(C(C1O)O)O)O)O)CCCCCC
Canonical_SMILES	CCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCC/C=CCCCCCC)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/C35H65O13P/c1-3-5-7-9-11-12-13-14-15-16-18-20-22-24-29(37)47-27(25-45-28(36)23-21-19-17-10-8-6-4-2)26-46-49(43,44)48-35-33(41)31(39)30(38)32(40)34(35)42/h12-13,27,30-35,38-42H,3-11,14-26H2,1-2H3,(H,43,44)/f/h43H
InChI_3D	1S/C35H65O13P/c1-3-5-7-9-11-12-13-14-15-16-18-20-22-24-29(37)47-27(25-45-28(36)23-21-19-17-10-8-6-4-2)26-46-49(43,44)48-35-33(41)31(39)30(38)32(40)34(35)42/h12-13,27,30-35,38-42H,3-11,14-26H2,1-2H3,(H,43,44)/b13-12-/t27-,30-,31-,32+,33+,34-,35-/m1/s1
AuxInfo	1/1/N:11,12,17,18,23,24,25,29,19,32,13,1,2,14,20,26,31,30,27,28,21,22,15,16,33,34,35,3,4,5,6,7,8,9,10,36,37,39,40,41,42,43,38,44,45,48,46,47,49/E:(31,32)(33,34)(39,40)(41,42)(43,44)/F:11,12,17,18,23,24,25,29,19,32,13,1,2,14,20,26,31,30,27,28,21,22,15,16,33,34,35,3,4,5,6,7,8,9,10,36,37,39,40,41,42,43,44,38,45,48,46,47,49/E:(31,32)(33,34)(39,40)(41,42)/rA:114cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;s5;s5;s6;s7;s8s9;;;s1;s2;s3;s4;s11;s12;s13;s14;s15;s16;s17;s18;s19s23;s20;s21;s22;s24;s26s28;s27;s29s31;;;s33s34;d3;d4;;s5;s6;s7;s8;s9;;s3s33;s4s35;s10;s34;d38s44s47s48;s1;s2;s5;s6;s7;s8;s9;s10;s11;s11;s11;s12;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;s34;s35;s39;s40;s41;s42;s43;s44;/rC:-5.4372,13.1206,0;-4.4527,13.2962,0;3.4757,6.4213,0;.7016,7.178,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-7.4782,7.4784,0;5.0559,-2.4389,0;-5.7774,12.1803,0;-3.8084,12.5314,0;3.6513,5.4368,0;.0573,7.9428,0;-7.138,8.4188,0;4.8803,-1.4545,0;-6.1175,11.2399,0;-3.1641,11.7666,0;3.8268,4.4523,0;-.587,8.7075,0;-6.7979,9.3592,0;4.7048,-.47,0;-6.4577,10.2995,0;-2.5198,11.0019,0;4.0024,3.4679,0;-1.2313,9.4723,0;4.5292,.5145,0;-1.8755,10.2371,0;4.178,2.4834,0;4.3536,1.4989,0;1.7705,6.1171,0;.241,4.8285,0;1.0057,5.4728,0;4.2404,7.0655,0;1.6861,7.3536,0;-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;.3615,6.2376,0;-.6443,2.7752,0;-.5238,4.1843,0;-1.2886,3.54,0;-5.7593,13.503,0;-4.2826,13.7664,0;-.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;-7.9484,7.6485,0;-7.008,7.3084,0;-7.6483,7.0083,0;5.5482,-2.3511,0;4.5637,-2.5267,0;5.1437,-2.9312,0;-5.3072,12.0102,0;-6.2475,12.3503,0;-4.1908,12.2093,0;-3.426,12.8536,0;4.1435,5.5246,0;3.159,5.349,0;.4397,8.2649,0;-.3251,7.6206,0;-6.6679,8.2487,0;-7.6082,8.5889,0;4.3881,-1.5423,0;5.3726,-1.3667,0;-5.6473,11.0698,0;-6.5877,11.41,0;-3.5465,11.4445,0;-2.7817,12.0888,0;4.3191,4.5401,0;3.3346,4.3645,0;-.2046,9.0297,0;-.9693,8.3854,0;-7.2681,9.5293,0;-6.3277,9.1891,0;4.2125,-.5578,0;5.197,-.3822,0;-5.9875,10.1294,0;-6.9279,10.4696,0;-2.9022,10.6797,0;-2.1374,11.324,0;4.4947,3.5557,0;3.5102,3.3801,0;-.8489,9.7945,0;-1.6136,9.1502,0;4.0369,.4267,0;5.0214,.6023,0;-2.2579,9.9149,0;-1.4932,10.5592,0;4.6702,2.5712,0;3.6858,2.3956,0;3.8614,1.4111,0;4.8458,1.5867,0;2.0927,5.7347,0;1.4484,6.4995,0;.5631,4.4462,0;-.0812,5.2109,0;1.3279,5.0904,0;.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	ChEBI186478_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186478_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186478_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186478_s0.sdf