CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187661_s0 (102071)

Formula C₃₉H₇₃O₁₃P

MW 780.97

InChIKey HTTXYWVNVDJWAM-SSTUQHAPNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 126

Number_Heavy_Atoms 53

Number_Rings 1

Number_Bonds 126

Rotat_Bonds 41

Unbranched_Chain 16

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 7.81

logP 6.7201

PSA 219.32

MR 207.373

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -758.03133

PM7_Total_Energy_ev -9796.33786

PM7_Electronic_Energy_ev -131720.7895

PM7_Dipole_Debye 8.60682

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.735

PM7_LUMO_Energy_ev -0.494

PM7_COSMO_Area_square_ang 647.54

PM7_COSMO_Volue_cubic_ang 1080.15

PM7_Electron_Affinity_ev 0.494

PM7_Ionization_Energy_ev 9.735

PM7_Energy_Gap_ev 9.241

PM7_Global_Hardness_ev 4.6205

PM7_Global_Softness_ev 0.21642679363705228

PM7_Chemical_Potential_ev -5.1145

PM7_Electronigativity_ev 5.1145

PM7_Back_Donation_Energy_ev -1.155125

PM7_Electrophilicity_ev 2.8306579645060057

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] (~{Z})-heptadec-9-enoate

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

Canonical_SMILES CCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCC/C=CCCCCCCC)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/C39H73O13P/c1-3-5-7-9-11-13-15-16-17-18-20-22-24-26-28-33(41)51-31(29-49-32(40)27-25-23-21-19-14-12-10-8-6-4-2)30-50-53(47,48)52-39-37(45)35(43)34(42)36(44)38(39)46/h15-16,31,34-39,42-46H,3-14,17-30H2,1-2H3,(H,47,48)/f/h47H

InChI_3D 1S/C39H73O13P/c1-3-5-7-9-11-13-15-16-17-18-20-22-24-26-28-33(41)51-31(29-49-32(40)27-25-23-21-19-14-12-10-8-6-4-2)30-50-53(47,48)52-39-37(45)35(43)34(42)36(44)38(39)46/h15-16,31,34-39,42-46H,3-14,17-30H2,1-2H3,(H,47,48)/b16-15-/t31-,34-,35-,36+,37+,38-,39-/m1/s1

AuxInfo 1/1/N:11,12,17,18,23,24,29,30,25,33,19,35,13,36,1,2,14,20,34,26,32,31,27,28,21,22,15,16,37,38,39,3,4,5,6,7,8,9,10,40,41,43,44,45,46,47,42,48,49,52,50,51,53/E:(35,36)(37,38)(43,44)(45,46)(47,48)/F:11,12,17,18,23,24,29,30,25,33,19,35,13,36,1,2,14,20,34,26,32,31,27,28,21,22,15,16,37,38,39,3,4,5,6,7,8,9,10,40,41,43,44,45,46,47,48,42,49,52,50,51,53/E:(35,36)(37,38)(43,44)(45,46)/rA:126cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;s5;s5;s6;s7;s8s9;;;s1;s2;s3;s4;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23s25;s24;s26s28;s27;s30;s32;s33;s34s35;;;s37s38;d3;d4;;s5;s6;s7;s8;s9;;s3s37;s4s39;s10;s38;d42s48s51s52;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;s35;s36;s36;s37;s37;s38;s38;s39;s43;s44;s45;s46;s47;s48;/rC:7.4487,-2.1749,0;7.7889,-1.2346,0;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;4.9134,-6.926,0;11.5371,15.4774,0;8.093,-2.9397,0;7.1446,-.4698,0;3.1245,8.3902,0;3.2788,4.1189,0;5.6782,-6.2817,0;10.7723,14.8331,0;8.7373,-3.7045,0;6.5003,.295,0;3.8893,9.0345,0;3.9231,3.3541,0;6.4429,-5.6374,0;10.0075,14.1888,0;7.9725,-4.3488,0;5.856,1.0598,0;4.6541,9.6788,0;4.5674,2.5893,0;7.2077,-4.9931,0;9.2427,13.5445,0;5.2117,1.8245,0;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;6.9565,-2.2627,0;8.2811,-1.1468,0;-.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;5.2355,-7.3084,0;4.5912,-6.5436,0;4.531,-7.2481,0;11.8592,15.095,0;11.2149,15.8598,0;11.9195,15.7996,0;8.4754,-2.6176,0;7.7106,-3.2619,0;6.7622,-.792,0;7.5269,-.1477,0;2.8024,8.7726,0;3.4466,8.0078,0;3.6612,4.441,0;2.8964,3.7967,0;5.356,-5.8993,0;6.0003,-6.6641,0;10.4501,15.2155,0;11.0944,14.4507,0;9.0594,-4.0869,0;9.1197,-3.3824,0;6.1179,-.0272,0;6.8827,.6171,0;3.5671,9.4169,0;4.2114,8.6521,0;4.3055,3.6762,0;3.5407,3.0319,0;6.1208,-5.255,0;6.7651,-6.0198,0;9.6854,14.5712,0;10.3297,13.8064,0;8.2946,-4.7312,0;7.6503,-3.9664,0;5.4736,.7376,0;6.2384,1.3819,0;4.3319,10.0612,0;4.9762,9.2964,0;4.9498,2.9115,0;4.185,2.2672,0;6.8856,-4.6107,0;7.5299,-5.3755,0;8.9206,13.9269,0;9.5649,13.1621,0;4.8293,1.5024,0;5.5941,2.1467,0;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 ChEBI187661_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187661_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187661_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187661_s0.sdf

Formula	C₃₉H₇₃O₁₃P
MW	780.97
InChIKey	HTTXYWVNVDJWAM-SSTUQHAPNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	126
Number_Heavy_Atoms	53
Number_Rings	1
Number_Bonds	126
Rotat_Bonds	41
Unbranched_Chain	16
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	7.81
logP	6.7201
PSA	219.32
MR	207.373
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-758.03133
PM7_Total_Energy_ev	-9796.33786
PM7_Electronic_Energy_ev	-131720.7895
PM7_Dipole_Debye	8.60682
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.735
PM7_LUMO_Energy_ev	-0.494
PM7_COSMO_Area_square_ang	647.54
PM7_COSMO_Volue_cubic_ang	1080.15
PM7_Electron_Affinity_ev	0.494
PM7_Ionization_Energy_ev	9.735
PM7_Energy_Gap_ev	9.241
PM7_Global_Hardness_ev	4.6205
PM7_Global_Softness_ev	0.21642679363705228
PM7_Chemical_Potential_ev	-5.1145
PM7_Electronigativity_ev	5.1145
PM7_Back_Donation_Energy_ev	-1.155125
PM7_Electrophilicity_ev	2.8306579645060057
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] (~{Z})-heptadec-9-enoate
SMILES	C(=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCC)COP(=O)(O)OC1C(C(C(C(C1O)O)O)O)O)CCCCCCC
Canonical_SMILES	CCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCC/C=CCCCCCCC)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/C39H73O13P/c1-3-5-7-9-11-13-15-16-17-18-20-22-24-26-28-33(41)51-31(29-49-32(40)27-25-23-21-19-14-12-10-8-6-4-2)30-50-53(47,48)52-39-37(45)35(43)34(42)36(44)38(39)46/h15-16,31,34-39,42-46H,3-14,17-30H2,1-2H3,(H,47,48)/f/h47H
InChI_3D	1S/C39H73O13P/c1-3-5-7-9-11-13-15-16-17-18-20-22-24-26-28-33(41)51-31(29-49-32(40)27-25-23-21-19-14-12-10-8-6-4-2)30-50-53(47,48)52-39-37(45)35(43)34(42)36(44)38(39)46/h15-16,31,34-39,42-46H,3-14,17-30H2,1-2H3,(H,47,48)/b16-15-/t31-,34-,35-,36+,37+,38-,39-/m1/s1
AuxInfo	1/1/N:11,12,17,18,23,24,29,30,25,33,19,35,13,36,1,2,14,20,34,26,32,31,27,28,21,22,15,16,37,38,39,3,4,5,6,7,8,9,10,40,41,43,44,45,46,47,42,48,49,52,50,51,53/E:(35,36)(37,38)(43,44)(45,46)(47,48)/F:11,12,17,18,23,24,29,30,25,33,19,35,13,36,1,2,14,20,34,26,32,31,27,28,21,22,15,16,37,38,39,3,4,5,6,7,8,9,10,40,41,43,44,45,46,47,48,42,49,52,50,51,53/E:(35,36)(37,38)(43,44)(45,46)/rA:126cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;s5;s5;s6;s7;s8s9;;;s1;s2;s3;s4;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23s25;s24;s26s28;s27;s30;s32;s33;s34s35;;;s37s38;d3;d4;;s5;s6;s7;s8;s9;;s3s37;s4s39;s10;s38;d42s48s51s52;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;s35;s36;s36;s37;s37;s38;s38;s39;s43;s44;s45;s46;s47;s48;/rC:7.4487,-2.1749,0;7.7889,-1.2346,0;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;4.9134,-6.926,0;11.5371,15.4774,0;8.093,-2.9397,0;7.1446,-.4698,0;3.1245,8.3902,0;3.2788,4.1189,0;5.6782,-6.2817,0;10.7723,14.8331,0;8.7373,-3.7045,0;6.5003,.295,0;3.8893,9.0345,0;3.9231,3.3541,0;6.4429,-5.6374,0;10.0075,14.1888,0;7.9725,-4.3488,0;5.856,1.0598,0;4.6541,9.6788,0;4.5674,2.5893,0;7.2077,-4.9931,0;9.2427,13.5445,0;5.2117,1.8245,0;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;6.9565,-2.2627,0;8.2811,-1.1468,0;-.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;5.2355,-7.3084,0;4.5912,-6.5436,0;4.531,-7.2481,0;11.8592,15.095,0;11.2149,15.8598,0;11.9195,15.7996,0;8.4754,-2.6176,0;7.7106,-3.2619,0;6.7622,-.792,0;7.5269,-.1477,0;2.8024,8.7726,0;3.4466,8.0078,0;3.6612,4.441,0;2.8964,3.7967,0;5.356,-5.8993,0;6.0003,-6.6641,0;10.4501,15.2155,0;11.0944,14.4507,0;9.0594,-4.0869,0;9.1197,-3.3824,0;6.1179,-.0272,0;6.8827,.6171,0;3.5671,9.4169,0;4.2114,8.6521,0;4.3055,3.6762,0;3.5407,3.0319,0;6.1208,-5.255,0;6.7651,-6.0198,0;9.6854,14.5712,0;10.3297,13.8064,0;8.2946,-4.7312,0;7.6503,-3.9664,0;5.4736,.7376,0;6.2384,1.3819,0;4.3319,10.0612,0;4.9762,9.2964,0;4.9498,2.9115,0;4.185,2.2672,0;6.8856,-4.6107,0;7.5299,-5.3755,0;8.9206,13.9269,0;9.5649,13.1621,0;4.8293,1.5024,0;5.5941,2.1467,0;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	ChEBI187661_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187661_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187661_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187500-0000187749/ChEBI187661_s0.sdf