CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186331_s0 (100873)

Formula C₃₉H₇₃O₁₃P

MW 780.97

InChIKey GLKSORMBPFGTFS-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 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 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 -758.41587

PM7_Total_Energy_ev -9796.45453

PM7_Electronic_Energy_ev -130553.23211

PM7_Dipole_Debye 7.52143

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.496

PM7_LUMO_Energy_ev -0.456

PM7_COSMO_Area_square_ang 669.6

PM7_COSMO_Volue_cubic_ang 1057.33

PM7_Electron_Affinity_ev 0.456

PM7_Ionization_Energy_ev 9.496

PM7_Energy_Gap_ev 9.04

PM7_Global_Hardness_ev 4.52

PM7_Global_Softness_ev 0.22123893805309736

PM7_Chemical_Potential_ev -4.976

PM7_Electronigativity_ev 4.976

PM7_Back_Donation_Energy_ev -1.13

PM7_Electrophilicity_ev 2.7390017699115043

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

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

Canonical_SMILES CCCCCCCCCCCCCC(=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/C39H73O13P/c1-3-5-7-9-11-13-15-16-18-20-22-24-26-28-33(41)51-31(29-49-32(40)27-25-23-21-19-17-14-12-10-8-6-4-2)30-50-53(47,48)52-39-37(45)35(43)34(42)36(44)38(39)46/h13,15,31,34-39,42-46H,3-12,14,16-30H2,1-2H3,(H,47,48)/f/h47H

InChI_3D 1S/C39H73O13P/c1-3-5-7-9-11-13-15-16-18-20-22-24-26-28-33(41)51-31(29-49-32(40)27-25-23-21-19-17-14-12-10-8-6-4-2)30-50-53(47,48)52-39-37(45)35(43)34(42)36(44)38(39)46/h13,15,31,34-39,42-46H,3-12,14,16-30H2,1-2H3,(H,47,48)/b15-13-/t31-,34-,35-,36+,37+,38-,39-/m1/s1

AuxInfo 1/1/N:11,12,17,18,23,24,25,29,19,32,13,34,1,36,2,14,35,20,33,26,31,30,27,28,21,22,15,16,37,38,39,3,4,5,6,7,8,9,10,40,41,43,44,45,46,47,42,48,49,52,50,51,53/E:(35,36)(37,38)(43,44)(45,46)(47,48)/F:11,12,17,18,23,24,25,29,19,32,13,34,1,36,2,14,35,20,33,26,31,30,27,28,21,22,15,16,37,38,39,3,4,5,6,7,8,9,10,40,41,43,44,45,46,47,48,42,49,52,50,51,53/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;s19s23;s20;s21;s22;s24;s26s28;s27;s29;s31;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;1.5419,-3.2285,0;12.3018,16.1217,0;6.4642,-2.3505,0;7.1446,-.4698,0;3.1245,8.3902,0;3.2788,4.1189,0;2.5264,-3.0529,0;11.5371,15.4774,0;5.4798,-2.5261,0;6.5003,.295,0;3.8893,9.0345,0;3.9231,3.3541,0;3.5108,-2.8773,0;10.7723,14.8331,0;4.4953,-2.7017,0;5.856,1.0598,0;4.6541,9.6788,0;4.5674,2.5893,0;10.0075,14.1888,0;5.2117,1.8245,0;5.4188,10.3231,0;9.2427,13.5445,0;6.1836,10.9674,0;8.478,12.9002,0;6.9484,11.6116,0;7.7132,12.2559,0;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;7.7708,-2.5573,0;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;1.6297,-3.7207,0;1.4541,-2.7362,0;1.0497,-3.3163,0;11.9797,16.5041,0;12.624,15.7393,0;12.6842,16.4438,0;6.3764,-1.8583,0;6.552,-2.8428,0;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;2.4386,-2.5606,0;2.6142,-3.5451,0;11.8592,15.095,0;11.2149,15.8598,0;5.392,-2.0339,0;5.5675,-3.0184,0;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;3.5986,-3.3695,0;3.423,-2.3851,0;11.0944,14.4507,0;10.4501,15.2155,0;4.4075,-2.2095,0;4.5831,-3.1939,0;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;10.3297,13.8064,0;9.6854,14.5712,0;4.8293,1.5024,0;5.5941,2.1467,0;5.0967,10.7055,0;5.741,9.9407,0;9.5649,13.1621,0;8.9206,13.9269,0;5.8615,11.3497,0;6.5058,10.585,0;8.8001,12.5178,0;8.1558,13.2826,0;6.6262,11.994,0;7.2705,11.2293,0;8.0353,11.8736,0;7.391,12.6383,0;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 ChEBI186331_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186331_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186331_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186331_s0.sdf

Formula	C₃₉H₇₃O₁₃P
MW	780.97
InChIKey	GLKSORMBPFGTFS-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	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	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	-758.41587
PM7_Total_Energy_ev	-9796.45453
PM7_Electronic_Energy_ev	-130553.23211
PM7_Dipole_Debye	7.52143
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.496
PM7_LUMO_Energy_ev	-0.456
PM7_COSMO_Area_square_ang	669.6
PM7_COSMO_Volue_cubic_ang	1057.33
PM7_Electron_Affinity_ev	0.456
PM7_Ionization_Energy_ev	9.496
PM7_Energy_Gap_ev	9.04
PM7_Global_Hardness_ev	4.52
PM7_Global_Softness_ev	0.22123893805309736
PM7_Chemical_Potential_ev	-4.976
PM7_Electronigativity_ev	4.976
PM7_Back_Donation_Energy_ev	-1.13
PM7_Electrophilicity_ev	2.7390017699115043
OPENEYE_Name	[(1~{R})-1-[[hydroxy-[(2~{R},3~{S},5~{R},6~{S})-2,3,4,5,6-pentahydroxycyclohexoxy]phosphoryl]oxymethyl]-2-tetradecanoyloxy-ethyl] (~{Z})-hexadec-9-enoate
SMILES	C(=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCC)COP(=O)(O)OC1C(C(C(C(C1O)O)O)O)O)CCCCCC
Canonical_SMILES	CCCCCCCCCCCCCC(=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/C39H73O13P/c1-3-5-7-9-11-13-15-16-18-20-22-24-26-28-33(41)51-31(29-49-32(40)27-25-23-21-19-17-14-12-10-8-6-4-2)30-50-53(47,48)52-39-37(45)35(43)34(42)36(44)38(39)46/h13,15,31,34-39,42-46H,3-12,14,16-30H2,1-2H3,(H,47,48)/f/h47H
InChI_3D	1S/C39H73O13P/c1-3-5-7-9-11-13-15-16-18-20-22-24-26-28-33(41)51-31(29-49-32(40)27-25-23-21-19-17-14-12-10-8-6-4-2)30-50-53(47,48)52-39-37(45)35(43)34(42)36(44)38(39)46/h13,15,31,34-39,42-46H,3-12,14,16-30H2,1-2H3,(H,47,48)/b15-13-/t31-,34-,35-,36+,37+,38-,39-/m1/s1
AuxInfo	1/1/N:11,12,17,18,23,24,25,29,19,32,13,34,1,36,2,14,35,20,33,26,31,30,27,28,21,22,15,16,37,38,39,3,4,5,6,7,8,9,10,40,41,43,44,45,46,47,42,48,49,52,50,51,53/E:(35,36)(37,38)(43,44)(45,46)(47,48)/F:11,12,17,18,23,24,25,29,19,32,13,34,1,36,2,14,35,20,33,26,31,30,27,28,21,22,15,16,37,38,39,3,4,5,6,7,8,9,10,40,41,43,44,45,46,47,48,42,49,52,50,51,53/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;s19s23;s20;s21;s22;s24;s26s28;s27;s29;s31;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;1.5419,-3.2285,0;12.3018,16.1217,0;6.4642,-2.3505,0;7.1446,-.4698,0;3.1245,8.3902,0;3.2788,4.1189,0;2.5264,-3.0529,0;11.5371,15.4774,0;5.4798,-2.5261,0;6.5003,.295,0;3.8893,9.0345,0;3.9231,3.3541,0;3.5108,-2.8773,0;10.7723,14.8331,0;4.4953,-2.7017,0;5.856,1.0598,0;4.6541,9.6788,0;4.5674,2.5893,0;10.0075,14.1888,0;5.2117,1.8245,0;5.4188,10.3231,0;9.2427,13.5445,0;6.1836,10.9674,0;8.478,12.9002,0;6.9484,11.6116,0;7.7132,12.2559,0;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;7.7708,-2.5573,0;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;1.6297,-3.7207,0;1.4541,-2.7362,0;1.0497,-3.3163,0;11.9797,16.5041,0;12.624,15.7393,0;12.6842,16.4438,0;6.3764,-1.8583,0;6.552,-2.8428,0;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;2.4386,-2.5606,0;2.6142,-3.5451,0;11.8592,15.095,0;11.2149,15.8598,0;5.392,-2.0339,0;5.5675,-3.0184,0;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;3.5986,-3.3695,0;3.423,-2.3851,0;11.0944,14.4507,0;10.4501,15.2155,0;4.4075,-2.2095,0;4.5831,-3.1939,0;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;10.3297,13.8064,0;9.6854,14.5712,0;4.8293,1.5024,0;5.5941,2.1467,0;5.0967,10.7055,0;5.741,9.9407,0;9.5649,13.1621,0;8.9206,13.9269,0;5.8615,11.3497,0;6.5058,10.585,0;8.8001,12.5178,0;8.1558,13.2826,0;6.6262,11.994,0;7.2705,11.2293,0;8.0353,11.8736,0;7.391,12.6383,0;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	ChEBI186331_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186331_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186331_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186331_s0.sdf