CompChem-Database: details for selected entry

ChEBI15696_s0_p0 (5092)

FormulaC69H115NO17P2
MW1292.61
InChIKeyUUCCUHBMBRNBLG-AVJYVLFONA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms204
Number_Heavy_Atoms89
Number_Rings2
Number_Bonds205
Rotat_Bonds51
Unbranched_Chain3
Chiral_Centers10
ONatoms18
HB_Donor9
HB_Acceptor11
OpenEye_HB_Donors9
OpenEye_HB_Acceptors12
Lipinski_HB_Donors9
Lipinski_HB_Acceptors18
Lipinski_Violations4
XLogP30
XLogP6.5
logP14.627
PSA300.08
MR360.488
ABS0.17
Solubilityinsoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-930.02226
PM7_Total_Energy_ev-15591.14668
PM7_Electronic_Energy_ev-285000.52023
PM7_Dipole_Debye7.39701
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.784
PM7_LUMO_Energy_ev-1.195
PM7_COSMO_Area_square_ang1000.52
PM7_COSMO_Volue_cubic_ang1811.05
PM7_Electron_Affinity_ev1.195
PM7_Ionization_Energy_ev8.784
PM7_Energy_Gap_ev7.589
PM7_Global_Hardness_ev3.7945
PM7_Global_Softness_ev0.2635393332454869
PM7_Chemical_Potential_ev-4.9895
PM7_Electronigativity_ev4.9895
PM7_Back_Donation_Energy_ev-0.948625
PM7_Electrophilicity_ev3.280420378178943
OPENEYE_Name[(2~{S},3~{R},4~{R},5~{S},6~{R})-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2~{S},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl] [hydroxy-[(2~{Z},6~{Z},10~{Z},14~{Z},18~{Z},22~{Z},26~{Z},30~{Z},34~{E},38~{E})-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaenoxy]phosphoryl] hydrogen phosphate
SMILESC(=C(C)C)CCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCOP(=O)(O)OP(=O)(O)OC1C(C(C(C(O1)CO)OC2C(C(C(C(O2)CO)O)O)O)O)NC(=O)C)C)C)C)C)C)C)C)C)C)C
Canonical_SMILESOC[C@H]1O[C@@H](O[P@](=O)(O[P@](=O)(OC/C=C(CC/C=C(CC/C=C(CC/C=C(CC/C=C(CC/C=C(CC/C=C(CC/C=C(CC/C=C(/CC/C=C(/CCC=C(C)C)C)C)/C)/C)/C)/C)/C)/C)/C)/C)O)O)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)NC(=O)C
InChI1/C69H115NO17P2/c1-48(2)24-14-25-49(3)26-15-27-50(4)28-16-29-51(5)30-17-31-52(6)32-18-33-53(7)34-19-35-54(8)36-20-37-55(9)38-21-39-56(10)40-22-41-57(11)42-23-43-58(12)44-45-82-88(78,79)87-89(80,81)86-68-62(70-59(13)73)64(75)67(61(47-72)84-68)85-69-66(77)65(76)63(74)60(46-71)83-69/h24,26,28,30,32,34,36,38,40,42,44,60-69,71-72,74-77H,14-23,25,27,29,31,33,35,37,39,41,43,45-47H2,1-13H3,(H,70,73)(H,78,79)(H,80,81)/f/h70,78,80H
InChI_3D1S/C69H115NO17P2/c1-48(2)24-14-25-49(3)26-15-27-50(4)28-16-29-51(5)30-17-31-52(6)32-18-33-53(7)34-19-35-54(8)36-20-37-55(9)38-21-39-56(10)40-22-41-57(11)42-23-43-58(12)44-45-82-88(78,79)87-89(80,81)86-68-62(70-59(13)73)64(75)67(61(47-72)84-68)85-69-66(77)65(76)63(74)60(46-71)83-69/h24,26,28,30,32,34,36,38,40,42,44,60-69,71-72,74-77H,14-23,25,27,29,31,33,35,37,39,41,43,45-47H2,1-13H3,(H,70,73)(H,78,79)(H,80,81)/b49-26+,50-28+,51-30-,52-32-,53-34-,54-36-,55-38-,56-40-,57-42-,58-44-/t60-,61-,62-,63-,64-,65+,66-,67-,68+,69+/m1/s1
AuxInfo1/1/N:34,35,36,37,38,39,40,41,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56,1,58,2,59,3,60,4,61,5,62,6,63,7,64,8,65,9,66,10,67,11,57,68,69,12,13,14,15,16,17,18,19,20,21,22,23,30,31,24,27,25,26,29,28,32,33,70,80,81,71,78,76,77,79,73,83,72,82,86,74,75,84,85,87,89,88/E:(1,2)(78,79)(80,81)/F:34,35,36,37,38,39,40,41,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56,1,58,2,59,3,60,4,61,5,62,6,63,7,64,8,65,9,66,10,67,11,57,68,69,12,13,14,15,16,17,18,19,20,21,22,23,30,31,24,27,25,26,29,28,32,33,70,80,81,71,78,76,77,79,83,73,82,72,86,74,75,84,85,87,89,88/E:(1,2)/rA:204cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOOOOOOOOPPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;d1;w2;w3;w4;w5;w6;w7;w8;w9;w10;w11;;;s24;;s26;s25;s26;s27;s28;s24;s29;s12;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s13s47;s14s48;s15s49;s16s50;s17s51;s18s52;s19s53;s20s54;s21s55;s22s56;s30;s31;s23s24;d23;;;s30s33;s31s32;s25;s26;s27;s29;s68;s69;;;s28s33;s32;s57;;d72s82s85s87;d73s83s86s87;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s24;s25;s26;s27;s28;s29;s30;s31;s32;s33;s34;s34;s34;s35;s35;s35;s36;s36;s36;s37;s37;s37;s38;s38;s38;s39;s39;s39;s40;s40;s40;s41;s41;s41;s42;s42;s42;s43;s43;s43;s44;s44;s44;s45;s45;s45;s46;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;s76;s77;s78;s79;s80;s81;s82;s83;/rC:-30.1961,15.0175,0;-26.5985,14.7795,0;-23.0008,14.5414,0;-19.4031,14.3034,0;-15.8054,14.0654,0;-12.2077,13.8274,0;-12.5839,10.2415,0;-12.9601,6.6556,0;-13.3364,3.0697,0;-9.7387,2.8317,0;-6.141,2.5937,0;-30.8404,15.7823,0;-27.2427,15.5442,0;-23.6451,15.3062,0;-20.0474,15.0682,0;-16.4497,14.8302,0;-12.852,14.5921,0;-13.2282,11.0063,0;-13.6044,7.4204,0;-13.9807,3.8345,0;-10.383,3.5965,0;-6.7853,3.3585,0;-2.4473,-1.3237,0;-.8675,.4975,0;;5.3113,.9776,0;5.3172,-.0224,0;.8675,.4975,0;4.4452,1.4776,0;4.4481,-.5276,0;.8675,1.5027,0;-.8675,1.5027,0;3.5762,.9724,0;-30.5003,16.7226,0;-31.8249,15.6067,0;-26.9026,16.4846,0;-23.3049,16.2466,0;-19.7072,16.0086,0;-16.1095,15.7705,0;-12.5118,15.5325,0;-14.2127,10.8307,0;-14.5889,7.2448,0;-14.9651,3.6589,0;-10.0428,4.5369,0;-6.4451,4.2988,0;-2.7875,-2.264,0;-29.2117,15.1931,0;-25.614,14.955,0;-22.0163,14.717,0;-18.4186,14.479,0;-14.8209,14.241,0;-12.5479,12.887,0;-12.9241,9.3011,0;-13.3003,5.7153,0;-12.3519,3.2453,0;-8.7542,3.0073,0;-5.1565,2.7693,0;-28.2272,15.3686,0;-24.6295,15.1306,0;-21.0318,14.8926,0;-17.4342,14.6546,0;-13.8365,14.4166,0;-12.888,11.9466,0;-13.2643,8.3608,0;-13.6405,4.7749,0;-11.3674,3.4209,0;-7.7697,3.1829,0;3.3325,-1.8759,0;1.4725,3.1448,0;-1.4629,-1.1481,0;-3.0916,-.5589,0;-2.6608,.1671,0;-3.3632,4.1049,0;3.5732,-.0327,0;0,2.0104,0;1.1236,-1.3417,0;5.9065,2.6233,0;7.0391,.2899,0;3.3177,2.8159,0;2.695,-2.6463,0;1.8182,4.0831,0;-3.8209,.9759,0;-2.2031,3.296,0;2.5912,.7997,0;-1.852,1.3271,0;-4.1721,2.9449,0;-3.012,2.136,0;-2.8364,1.1515,0;-3.1876,3.1205,0;-30.3662,14.5473,0;-26.7685,14.3093,0;-23.1709,14.0713,0;-19.5732,13.8332,0;-15.9755,13.5952,0;-11.7155,13.9152,0;-12.0917,10.3293,0;-12.4679,6.7434,0;-13.5064,2.5996,0;-9.9088,2.3615,0;-6.3111,2.1235,0;-1.36,.5838,0;-.321,-.3833,0;5.804,.8927,0;5.49,-.4915,0;1.0376,.0273,0;4.7662,1.8609,0;4.7714,-.909,0;1.3597,1.4149,0;-1.0404,1.9719,0;3.4047,1.4421,0;-30.0301,16.5525,0;-30.9704,16.8927,0;-30.3302,17.1928,0;-31.9127,16.0989,0;-31.7371,15.1144,0;-32.3171,15.5189,0;-26.4324,16.3145,0;-27.3728,16.6547,0;-26.7325,16.9548,0;-22.8347,16.0765,0;-23.7751,16.4167,0;-23.1348,16.7168,0;-19.237,15.8385,0;-20.1774,16.1786,0;-19.5371,16.4787,0;-15.6393,15.6004,0;-16.5797,15.9406,0;-15.9394,16.2407,0;-12.0416,15.3624,0;-12.982,15.7026,0;-12.3417,16.0027,0;-14.1249,10.3385,0;-14.3005,11.3229,0;-14.7049,10.7429,0;-14.5011,6.7526,0;-14.6767,7.737,0;-15.0811,7.157,0;-14.8773,3.1667,0;-15.0529,4.1512,0;-15.4574,3.5712,0;-9.5726,4.3668,0;-10.513,4.707,0;-9.8727,5.0071,0;-5.9749,4.1288,0;-6.9153,4.4689,0;-6.275,4.769,0;-3.2577,-2.0939,0;-2.3173,-2.4341,0;-2.9576,-2.7342,0;-29.1239,14.7008,0;-29.2995,15.6853,0;-25.5262,14.4628,0;-25.7018,15.4473,0;-21.9285,14.2248,0;-22.1041,15.2092,0;-18.3308,13.9868,0;-18.5064,14.9712,0;-14.7331,13.7487,0;-14.9087,14.7332,0;-13.0181,13.0571,0;-12.0777,12.7169,0;-12.4539,9.131,0;-13.3943,9.4712,0;-12.8301,5.5452,0;-13.7705,5.8853,0;-12.2641,2.7531,0;-12.4397,3.7376,0;-8.6664,2.5151,0;-8.842,3.4995,0;-5.2443,3.2615,0;-5.0687,2.2771,0;-28.1394,14.8764,0;-28.315,15.8609,0;-24.7173,15.6229,0;-24.5417,14.6384,0;-21.1196,15.3848,0;-20.944,14.4004,0;-17.5219,15.1468,0;-17.3464,14.1623,0;-13.9243,14.9088,0;-13.7487,13.9243,0;-13.3582,12.1167,0;-12.4179,11.7765,0;-13.7344,8.5308,0;-12.7941,8.1907,0;-14.1107,4.945,0;-13.1703,4.6048,0;-11.4552,3.9132,0;-11.2796,2.9287,0;-7.8575,3.6751,0;-7.682,2.6907,0;3.7178,-2.1946,0;2.9473,-1.5571,0;1.0033,3.3177,0;1.9417,2.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DuplicatesChEBI15696_s0_p0;ChEBI74032_s0_p0;ChEBI132876_s0_p0
mol2_Path/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15696_s0_p0.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15696_s0_p0.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15696_s0_p0.sdf