CompChem-Database: details for selected entry

DB06447_t0 (5852)

FormulaC73H136N2O22P2
MW1455.83
InChIKeyGDODKYPBSZCPOO-RBGXMENTNA-N
Entry_Date2023-09-01
Net_Charge0
Number_Atoms235
Number_Heavy_Atoms99
Number_Rings2
Number_Bonds236
Rotat_Bonds74
Unbranched_Chain11
Chiral_Centers12
ONatoms24
HB_Donor8
HB_Acceptor13
OpenEye_HB_Donors8
OpenEye_HB_Acceptors15
Lipinski_HB_Donors8
Lipinski_HB_Acceptors24
Lipinski_Violations4
XLogP30
XLogP15.92
logP14.8001
PSA367.62
MR388.989
ABS0.17
Solubilityhighly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-1235.86042
PM7_Total_Energy_ev-18030.08206
PM7_Electronic_Energy_ev-361634.90832
PM7_Dipole_Debye15.00843
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.167
PM7_LUMO_Energy_ev-0.557
PM7_COSMO_Area_square_ang1154.84
PM7_COSMO_Volue_cubic_ang1889.07
PM7_Electron_Affinity_ev0.557
PM7_Ionization_Energy_ev9.167
PM7_Energy_Gap_ev8.61
PM7_Global_Hardness_ev4.305
PM7_Global_Softness_ev0.23228803716608595
PM7_Chemical_Potential_ev-4.862
PM7_Electronigativity_ev4.862
PM7_Back_Donation_Energy_ev-1.07625
PM7_Electrophilicity_ev2.7455335656213706
OPENEYE_Name[(1~{R})-1-[2-[(2~{R},3~{R},4~{R},5~{R},6~{R})-2-[[(2~{R},3~{S},4~{R},5~{R},6~{R})-3-hydroxy-4-[(3~{S})-3-hydroxydecoxy]-5-(3-oxotetradecanoylamino)-6-phosphonooxy-tetrahydropyran-2-yl]methoxy]-6-(methoxymethyl)-3-(3-oxotetradecanoylamino)-5-phosphonooxy-tetrahydropyran-4-yl]oxyethyl]octyl] (~{Z})-dodec-5-enoate
SMILESC(=CCCCCCC)CCCC(=O)OC(CCCCCCC)CCOC1C(C(OC(C1OP(=O)(O)O)COC)OCC2C(C(C(C(O2)OP(=O)(O)O)NC(=O)CC(=O)CCCCCCCCCCC)OCCC(CCCCCCC)O)O)NC(=O)CC(=O)CCCCCCCCCCC
Canonical_SMILESCCCCCCCCCCCC(=O)CC(=O)N[C@H]1[C@H](OC[C@H]2O[C@H](OP(=O)(O)O)[C@@H]([C@H]([C@@H]2O)OCC[C@H](CCCCCCC)O)NC(=O)CC(=O)CCCCCCCCCCC)O[C@@H]([C@@H]([C@@H]1OCC[C@H](OC(=O)CCC/C=CCCCCCC)CCCCCCC)OP(=O)(O)O)COC
InChI1/C73H136N2O22P2/c1-7-12-17-22-25-28-31-36-40-45-58(77)53-63(79)74-66-70(90-51-49-57(76)44-39-34-20-15-10-4)68(82)61(94-73(66)97-99(86,87)88)56-92-72-67(75-64(80)54-59(78)46-41-37-32-29-26-23-18-13-8-2)71(69(96-98(83,84)85)62(95-72)55-89-6)91-52-50-60(47-42-35-21-16-11-5)93-65(81)48-43-38-33-30-27-24-19-14-9-3/h30,33,57,60-62,66-73,76,82H,7-29,31-32,34-56H2,1-6H3,(H,74,79)(H,75,80)(H2,83,84,85)(H2,86,87,88)/f/h74-75,83-84,86-87H
InChI_3D1S/C73H136N2O22P2/c1-7-12-17-22-25-28-31-36-40-45-58(77)53-63(79)74-66-70(90-51-49-57(76)44-39-34-20-15-10-4)68(82)61(94-73(66)97-99(86,87)88)56-92-72-67(75-64(80)54-59(78)46-41-37-32-29-26-23-18-13-8-2)71(69(96-98(83,84)85)62(95-72)55-89-6)91-52-50-60(47-42-35-21-16-11-5)93-65(81)48-43-38-33-30-27-24-19-14-9-3/h30,33,57,60-62,66-73,76,82H,7-29,31-32,34-56H2,1-6H3,(H,74,79)(H,75,80)(H2,83,84,85)(H2,86,87,88)/b33-30-/t57-,60+,61+,62+,66+,67+,68+,69-,70+,71+,72+,73+/m0/s1
AuxInfo1/1/N:20,19,18,21,22,23,35,34,33,36,37,44,43,42,45,46,51,50,47,52,53,57,56,39,61,60,25,59,58,2,55,54,1,62,63,49,48,24,64,41,40,65,38,66,29,28,67,30,68,69,70,71,27,26,32,31,72,4,3,73,14,15,6,5,7,9,8,12,13,11,10,16,17,75,74,86,77,76,79,78,80,85,81,87,88,82,89,90,97,93,92,95,91,83,84,94,96,98,99/E:(83,84,85)(86,87,88)/F:20,19,18,21,22,23,35,34,33,36,37,44,43,42,45,46,51,50,47,52,53,57,56,39,61,60,25,59,58,2,55,54,1,62,63,49,48,24,64,41,40,65,38,66,29,28,67,30,68,69,70,71,27,26,32,31,72,4,3,73,14,15,6,5,7,9,8,12,13,11,10,16,17,75,74,86,77,76,79,78,80,85,87,88,81,89,90,82,97,93,92,95,91,83,84,94,96,98,99/E:(83,84)(86,87)/rA:235cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOOOOOOOOOOOOOOOOPPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;;;;;s8;s9;s11;s10;s12;s13;s8;s9;;;;;;;s1;s2;s3s5;s4s6;s3;s4;s7;s14;s15;s18;s19;s20;s21;s22;s24s30;s25;s28;s29;s33;s34;s35;s36;s37;s39s42;s40;s41;s43;s44;s45;s46;s48;s49;s50;s51;s54;s55;s56s58;s57s59;s52;s53;s62;s63;s64;s65;;;s68;s69;s66s68;s67s69;s5s8;s6s9;d3;d4;d5;d6;d7;;;s14s17;s15s16;s12;s72;;;;;s7s73;s10s71;s11s70;s13;s16s31;s17;s23s32;d81s87s88s94;d82s89s90s96;s1;s2;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;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;s40;s41;s41;s42;s42;s43;s43;s44;s44;s45;s45;s46;s46;s47;s47;s48;s48;s49;s49;s50;s50;s51;s51;s52;s52;s53;s53;s54;s54;s55;s55;s56;s56;s57;s57;s58;s58;s59;s59;s60;s60;s61;s61;s62;s62;s63;s63;s64;s64;s65;s65;s66;s66;s67;s67;s68;s68;s69;s69;s70;s70;s71;s71;s72;s73;s74;s75;s85;s86;s87;s88;s89;s90;/rC:5.917,-8.4144,0;6.902,-8.2417,0;-1.499,-3.7936,0;-10.1888,-.5555,0;-.8186,-1.9129,0;-8.2178,-.2159,0;3.3488,-5.3477,0;-.8675,.4975,0;-5.8535,-.6873,0;;-6.1909,.2541,0;-5.5488,1.0208,0;.8675,.4975,0;-4.5592,.8443,0;.8675,1.5027,0;-.8675,1.5027,0;-4.8639,-.8638,0;10.7543,-12.8417,0;5.588,-12.2064,0;-17.2265,7.8985,0;-13.7347,9.2627,0;8.4164,.8527,0;2.1639,5.0215,0;5.275,-7.6477,0;7.544,-9.0083,0;-1.1588,-2.8533,0;-9.2033,-.3857,0;-.8547,-4.5584,0;-10.8286,.213,0;3.9909,-6.1144,0;-3.5748,1.0198,0;1.4725,3.1448,0;10.1122,-12.075,0;4.9437,-11.4416,0;-16.5867,7.13,0;-13.0926,8.496,0;7.6497,.2106,0;4.6329,-6.881,0;8.1861,-9.775,0;-.2104,-5.3232,0;-11.4684,.9816,0;9.4702,-11.3083,0;4.2994,-10.6768,0;-15.9469,6.3614,0;-12.4506,7.7293,0;6.883,-.4314,0;8.8281,-10.5417,0;.4338,-6.088,0;-12.1082,1.7501,0;3.6552,-9.912,0;-15.3071,5.5929,0;-11.8086,6.9626,0;6.1164,-1.0735,0;1.0781,-6.8528,0;-12.748,2.5187,0;3.0109,-9.1472,0;-14.6674,4.8243,0;1.7224,-7.6176,0;-13.3878,3.2872,0;2.3666,-8.3824,0;-14.0276,4.0558,0;-11.1666,6.1959,0;5.3497,-1.7155,0;-10.5246,5.4292,0;4.5831,-2.3576,0;-9.8825,4.6625,0;3.8164,-2.9996,0;-8.5985,3.1292,0;2.4077,-2.875,0;-7.9565,2.3625,0;1.7656,-2.1083,0;-9.2405,3.8958,0;3.0497,-3.6417,0;-1.4629,-1.1481,0;-7.5781,-.9844,0;-2.4835,-3.9692,0;-10.5345,-1.4939,0;.1659,-1.7374,0;-7.8722,.7225,0;2.3639,-5.5204,0;4.5612,1.1451,0;-6.1603,-4.3826,0;-4.2117,-.0989,0;0,2.0104,0;-4.9486,2.6646,0;-10.0072,3.2538,0;3.4035,1.9574,0;3.7489,-.0126,0;-6.7529,-3.0985,0;-4.8763,-3.7899,0;3.6918,-4.4083,0;1.1236,-1.3417,0;-7.3145,1.5958,0;2.5912,.7997,0;-2.5903,1.1954,0;-5.4689,-2.5059,0;1.8182,4.0831,0;3.5762,.9724,0;-5.8146,-3.4442,0;5.7456,-8.884,0;7.0735,-7.772,0;-1.36,.5838,0;-5.8549,-1.1873,0;-.321,-.3833,0;-6.6247,.0054,0;-5.9818,1.2708,0;1.0376,.0273,0;-4.5592,1.3443,0;1.3597,1.4149,0;-1.0404,1.9719,0;-4.4324,-1.1163,0;10.3709,-13.1627,0;11.1376,-12.5206,0;11.0753,-13.225,0;5.9704,-11.8843,0;5.2056,-12.5285,0;5.9101,-12.5888,0;-17.6108,7.5786,0;-16.8423,8.2184,0;-17.5464,8.2828,0;-13.3513,9.5837,0;-14.118,8.9416,0;-14.0557,9.646,0;8.7374,.4693,0;8.0954,1.236,0;8.7997,1.1737,0;2.6331,4.8486,0;1.6948,5.1943,0;2.3368,5.4906,0;5.6583,-7.3267,0;4.8916,-7.9687,0;7.1607,-9.3293,0;7.9274,-8.6873,0;-1.629,-2.6832,0;-.6886,-3.0234,0;-9.1184,-.8784,0;-9.2882,.107,0;-.4723,-4.2363,0;-1.2371,-4.8806,0;-10.4443,.5329,0;-11.2129,-.1069,0;3.6075,-6.4354,0;4.3742,-5.7933,0;-3.6626,1.5121,0;-3.487,.5276,0;1.9417,2.9719,0;1.0033,3.3177,0;10.4956,-11.754,0;9.7289,-12.396,0;4.5613,-11.7637,0;5.3261,-11.1195,0;-16.2025,7.4499,0;-16.971,6.8101,0;-13.476,8.175,0;-12.7093,8.817,0;7.3287,.5939,0;7.9707,-.1727,0;5.0163,-6.56,0;4.2496,-7.202,0;7.8028,-10.096,0;8.5694,-9.454,0;.172,-5.0011,0;-.5928,-5.6454,0;-11.0841,1.3015,0;-11.8527,.6617,0;9.8535,-10.9873,0;9.0868,-11.6293,0;3.917,-10.9989,0;4.6818,-10.3547,0;-15.5627,6.6813,0;-16.3312,6.0415,0;-12.834,7.4083,0;-12.0673,8.0503,0;6.562,-.0481,0;7.2041,-.8148,0;8.4448,-10.8627,0;9.2115,-10.2206,0;.8162,-5.7659,0;.0514,-6.4102,0;-11.7239,2.07,0;-12.4925,1.4302,0;3.2728,-10.2341,0;4.0376,-9.5899,0;-14.9229,5.9128,0;-15.6914,5.273,0;-12.1919,6.6416,0;-11.4253,7.2836,0;5.7954,-.6901,0;6.4374,-1.4568,0;1.4605,-6.5307,0;.6957,-7.175,0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DuplicatesDB06447_t0
mol2_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06447_t0.mol2
pdbqt_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06447_t0.pdbqt
sdf_Path/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006250-0000006499/DB06447_t0.sdf