CompChem-Database: details for selected entry

ChEBI16942 (6018)

FormulaC34H66NO12P
MW711.87
InChIKeyHEHQDWUWJVPREQ-PUJPPQNHNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms114
Number_Heavy_Atoms48
Number_Rings1
Number_Bonds114
Rotat_Bonds37
Unbranched_Chain11
Chiral_Centers7
ONatoms13
HB_Donor7
HB_Acceptor9
OpenEye_HB_Donors7
OpenEye_HB_Acceptors8
Lipinski_HB_Donors7
Lipinski_HB_Acceptors13
Lipinski_Violations4
XLogP30
XLogP7.12
logP5.3051
PSA222.12
MR185.529
ABS0.17
Solubilityhighly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-715.94893
PM7_Total_Energy_ev-8979.43081
PM7_Electronic_Energy_ev-101270.47413
PM7_Dipole_Debye4.384
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.716
PM7_LUMO_Energy_ev-0.929
PM7_COSMO_Area_square_ang711.17
PM7_COSMO_Volue_cubic_ang930.51
PM7_Electron_Affinity_ev0.929
PM7_Ionization_Energy_ev9.716
PM7_Energy_Gap_ev8.787
PM7_Global_Hardness_ev4.3935
PM7_Global_Softness_ev0.22760896779333106
PM7_Chemical_Potential_ev-5.3225
PM7_Electronigativity_ev5.3225
PM7_Back_Donation_Energy_ev-1.098375
PM7_Electrophilicity_ev3.223967935586662
OPENEYE_Name[(2~{R},3~{S},4~{R},5~{R},6~{R})-3-hydroxy-2-(hydroxymethyl)-5-[[(3~{R})-3-hydroxytetradecanoyl]amino]-6-phosphonooxy-tetrahydropyran-4-yl] (3~{R})-3-hydroxytetradecanoate
SMILESC(=O)(CC(CCCCCCCCCCC)O)NC1C(C(C(OC1OP(=O)(O)O)CO)O)OC(=O)CC(CCCCCCCCCCC)O
Canonical_SMILESCCCCCCCCCCC[C@H](CC(=O)N[C@H]1[C@H](O[C@@H]([C@H]([C@@H]1OC(=O)C[C@@H](CCCCCCCCCCC)O)O)CO)OP(=O)(O)O)O
InChI1/C34H66NO12P/c1-3-5-7-9-11-13-15-17-19-21-26(37)23-29(39)35-31-33(32(41)28(25-36)45-34(31)47-48(42,43)44)46-30(40)24-27(38)22-20-18-16-14-12-10-8-6-4-2/h26-28,31-34,36-38,41H,3-25H2,1-2H3,(H,35,39)(H2,42,43,44)/f/h35,42-43H
InChI_3D1S/C34H66NO12P/c1-3-5-7-9-11-13-15-17-19-21-26(37)23-29(39)35-31-33(32(41)28(25-36)45-34(31)47-48(42,43)44)46-30(40)24-27(38)22-20-18-16-14-12-10-8-6-4-2/h26-28,31-34,36-38,41H,3-25H2,1-2H3,(H,35,39)(H2,42,43,44)/t26-,27-,28-,31-,32-,33-,34-/m1/s1
AuxInfo1/1/N:8,9,13,14,15,16,17,18,19,20,21,22,23,24,25,26,27,28,29,30,31,32,10,11,12,33,34,6,1,2,3,5,4,7,35,41,42,43,36,37,40,38,44,45,39,46,47,48/E:(42,43,44)/F:8,9,13,14,15,16,17,18,19,20,21,22,23,24,25,26,27,28,29,30,31,32,10,11,12,33,34,6,1,2,3,5,4,7,35,41,42,43,36,37,40,44,45,38,39,46,47,48/E:(42,43)/rA:114cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s3;;;s1;s2;s6;s8;s9;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s10s31;s11s32;s1s3;d1;d2;;s6s7;s5;s12;s33;s34;;;s2s4;s7;d38s44s45s47;s3;s4;s5;s6;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;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;s34;s35;s40;s41;s42;s43;s44;s45;/rC:-.8186,-1.9129,0;2.1086,-1.169,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;-.8675,1.5027,0;-5.2412,-14.1375,0;10.4552,-11.1356,0;-1.1588,-2.8533,0;2.7506,-1.9356,0;1.4725,3.1448,0;-4.901,-13.1971,0;9.8131,-10.369,0;-4.5608,-12.2568,0;9.1711,-9.6023,0;-4.2206,-11.3164,0;8.529,-8.8356,0;-3.8804,-10.3761,0;7.887,-8.069,0;-3.5402,-9.4357,0;7.2449,-7.3023,0;-3.2,-8.4954,0;6.6029,-6.5356,0;-2.8598,-7.555,0;5.9608,-5.769,0;-2.5196,-6.6147,0;5.3188,-5.0023,0;-2.1794,-5.6743,0;4.6767,-4.2356,0;-1.8392,-4.734,0;4.0347,-3.469,0;-1.499,-3.7936,0;3.3926,-2.7023,0;-1.4629,-1.1481,0;.1659,-1.7374,0;2.4515,-.2296,0;-4.5592,.8443,0;0,2.0104,0;2.5912,.7997,0;1.8182,4.0831,0;-2.4393,-3.4534,0;2.626,-3.3443,0;-3.3992,.0354,0;-3.7504,2.0043,0;1.1236,-1.3417,0;-2.5903,1.1954,0;-3.5748,1.0198,0;-1.36,.5838,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;-1.0404,1.9719,0;-5.7114,-13.9674,0;-4.771,-14.3076,0;-5.4113,-14.6077,0;10.0718,-11.4567,0;10.8385,-10.8146,0;10.7762,-11.519,0;-.6886,-3.0234,0;-1.629,-2.6832,0;2.3673,-2.2567,0;3.1339,-1.6146,0;1.0033,3.3177,0;1.9417,2.9719,0;-4.4308,-13.3672,0;-5.3712,-13.027,0;10.1964,-10.0479,0;9.4298,-10.69,0;-4.0906,-12.4269,0;-5.031,-12.0867,0;9.5544,-9.2813,0;8.7877,-9.9233,0;-3.7504,-11.4865,0;-4.6908,-11.1463,0;8.9124,-8.5146,0;8.1457,-9.1567,0;-3.4102,-10.5462,0;-4.3506,-10.206,0;8.2703,-7.7479,0;7.5036,-8.39,0;-3.07,-9.6058,0;-4.0104,-9.2656,0;7.6283,-6.9813,0;6.8616,-7.6233,0;-2.7298,-8.6655,0;-3.6702,-8.3253,0;6.9862,-6.2146,0;6.2195,-6.8567,0;-2.3896,-7.7251,0;-3.33,-7.3849,0;6.3442,-5.4479,0;5.5775,-6.09,0;-2.0494,-6.7848,0;-2.9898,-6.4446,0;5.7021,-4.6813,0;4.9355,-5.3233,0;-1.7092,-5.8444,0;-2.6496,-5.5042,0;5.0601,-3.9146,0;4.2934,-4.5567,0;-1.369,-4.9041,0;-2.3094,-4.5639,0;4.418,-3.1479,0;3.6514,-3.79,0;-1.0288,-3.9637,0;3.776,-2.3813,0;-1.9551,-1.2359,0;2.7627,1.2694,0;1.4983,4.4674,0;-2.5271,-2.9612,0;2.1563,-3.1729,0;-3.7816,-.2868,0;-3.368,2.3265,0;
DuplicatesChEBI16942
mol2_Path/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16942.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16942.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16942.sdf