CompChem-Database: details for selected entry

ChEBI47039_s0_p7 (13750)

FormulaC60H100NO7P
MW978.43
InChIKeyBAFPKKRTAQMYMS-ODKGHGOYNA-N
Entry_Date2023-11-01
Net_Charge0
Number_Atoms170
Number_Heavy_Atoms69
Number_Rings1
Number_Bonds170
Rotat_Bonds38
Unbranched_Chain3
Chiral_Centers4
ONatoms8
HB_Donor4
HB_Acceptor4
OpenEye_HB_Donors5
OpenEye_HB_Acceptors5
Lipinski_HB_Donors3
Lipinski_HB_Acceptors8
Lipinski_Violations2
XLogP30
XLogP7.5
logP16.0398
PSA142.9
MR302.575
ABS0.17
Solubilityinsoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-409.15094
PM7_Total_Energy_ev-11150.81099
PM7_Electronic_Energy_ev-179271.22359
PM7_Dipole_Debye5.40418
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.887
PM7_LUMO_Energy_ev0.322
PM7_COSMO_Area_square_ang857.05
PM7_COSMO_Volue_cubic_ang1433.23
PM7_Electron_Affinity_ev-0.322
PM7_Ionization_Energy_ev8.887
PM7_Energy_Gap_ev9.209
PM7_Global_Hardness_ev4.6045
PM7_Global_Softness_ev0.2171788467803236
PM7_Chemical_Potential_ev-4.2825
PM7_Electronigativity_ev4.2825
PM7_Back_Donation_Energy_ev-1.151125
PM7_Electrophilicity_ev1.9915089857747856
OPENEYE_Name[(2~{S},3~{R},4~{S},5~{S})-5-azaniumyl-3,4-dihydroxy-tetrahydropyran-2-yl] [(2~{E},6~{E},10~{E},14~{E},18~{E},22~{E},26~{E},30~{E},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-undecaenyl] phosphate
SMILESC(=C(C)C)CCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCOP(=O)([O-])OC1C(C(C(CO1)[NH3+])O)O)C)C)C)C)C)C)C)C)C)C
Canonical_SMILESC/C(=CCC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CO[P@@](=O)(O[C@@H]1OC[C@@H]([C@@H]([C@H]1O)O)[NH3+])O)/C)/C)/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
InChI1/C60H100NO7P/c1-46(2)23-13-24-47(3)25-14-26-48(4)27-15-28-49(5)29-16-30-50(6)31-17-32-51(7)33-18-34-52(8)35-19-36-53(9)37-20-38-54(10)39-21-40-55(11)41-22-42-56(12)43-44-67-69(64,65)68-60-59(63)58(62)57(61)45-66-60/h23,25,27,29,31,33,35,37,39,41,43,57-60,62-63H,13-22,24,26,28,30,32,34,36,38,40,42,44-45,61H2,1-12H3,(H,64,65)/f/h61H
InChI_3D1S/C60H100NO7P/c1-46(2)23-13-24-47(3)25-14-26-48(4)27-15-28-49(5)29-16-30-50(6)31-17-32-51(7)33-18-34-52(8)35-19-36-53(9)37-20-38-54(10)39-21-40-55(11)41-22-42-56(12)43-44-67-69(64,65)68-60-59(63)58(62)57(61)45-66-60/h23,25,27,29,31,33,35,37,39,41,43,57-60,62-63H,13-22,24,26,28,30,32,34,36,38,40,42,44-45,61H2,1-12H3,(H,64,65)/p+1/b47-25+,48-27+,49-29+,50-31+,51-33+,52-35+,53-37+,54-39+,55-41+,56-43+/t57-,58-,59+,60-/m0/s1
AuxInfo1/1/N:28,29,30,31,32,33,34,35,36,37,38,39,40,41,42,43,44,45,46,47,48,49,1,51,2,52,3,53,4,54,5,55,6,56,7,57,8,58,9,59,10,60,11,50,23,12,13,14,15,16,17,18,19,20,21,22,24,25,26,27,61,64,65,62,66,63,68,67,69/E:(1,2)(64,65)/F:m/E:m/rA:169cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOO-OOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;d1;w2;w3;w4;w5;w6;w7;w8;w9;w10;w11;;s23;s24;s25;s26;s12;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s13s40;s14s41;s15s42;s16s43;s17s44;s18s45;s19s46;s20s47;s21s48;s22s49;s24;;s23s27;s25;s26;;s27;s50;d62s66s67s68;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s23;s23;s24;s25;s26;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s36;s37;s37;s37;s38;s38;s38;s39;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;s64;s65;s61;/rC:-20.6582,5.7034,0;-17.356,7.1511,0;-14.0538,8.5987,0;-10.7517,10.0464,0;-7.4495,11.4941,0;-4.1473,12.9417,0;-.5511,12.6825,0;3.0451,12.4232,0;6.6413,12.164,0;4.6187,9.1792,0;2.5961,6.1944,0;-21.0039,4.7651,0;-17.7017,6.2127,0;-14.3995,7.6604,0;-11.0974,9.1081,0;-7.7952,10.5557,0;-4.4931,12.0034,0;-1.1909,13.451,0;2.4053,13.1918,0;6.0015,12.9326,0;5.6042,9.349,0;3.5816,6.3642,0;-.8675,1.5027,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;-20.3641,3.9965,0;-21.9894,4.5953,0;-17.0619,5.4442,0;-13.7598,6.8918,0;-10.4576,8.3395,0;-7.1554,9.7872,0;-3.8533,11.2348,0;-.8452,14.3894,0;2.751,14.1301,0;6.3473,13.8709,0;6.2439,8.5804,0;4.2213,5.5956,0;-19.6727,5.8732,0;-16.3705,7.3209,0;-13.0683,8.7685,0;-9.7662,10.2162,0;-6.464,11.6638,0;-3.1619,13.1115,0;.4344,12.8523,0;4.0306,12.593,0;6.2956,11.2256,0;4.273,8.2409,0;2.2504,5.2561,0;-18.6872,6.043,0;-15.385,7.4906,0;-12.0829,8.9383,0;-8.7807,10.386,0;-5.4785,11.8336,0;-2.1764,13.2813,0;1.4198,13.022,0;5.0161,12.7628,0;5.9499,10.2873,0;3.9273,7.3025,0;-1.4629,-1.1481,0;2.4973,3.0337,0;0,2.0104,0;1.1236,-1.3417,0;2.5912,.7997,0;.6206,3.7251,0;1.2132,2.441,0;1.9046,4.3177,0;1.5589,3.3794,0;-20.978,6.0877,0;-17.6759,7.5354,0;-14.3737,8.983,0;-11.0716,10.4307,0;-7.7694,11.8783,0;-4.4672,13.326,0;-.724,12.2133,0;2.8722,11.9541,0;7.1341,12.2489,0;4.2988,9.5635,0;2.2762,6.5787,0;-1.3597,1.4149,0;-1.0404,1.9719,0;-1.36,.5838,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;-19.9798,4.3164,0;-20.7484,3.6766,0;-20.0442,3.6122,0;-21.9045,4.1026,0;-22.0742,5.0881,0;-22.4821,4.5104,0;-16.6777,5.7641,0;-17.4462,5.1243,0;-16.7421,5.0599,0;-13.3755,7.2117,0;-14.1441,6.572,0;-13.4399,6.5076,0;-10.8419,8.0196,0;-10.1377,7.9552,0;-10.0733,8.6594,0;-6.7712,10.107,0;-7.5397,9.4673,0;-6.8356,9.4029,0;-4.2376,10.9149,0;-3.469,11.5547,0;-3.5334,10.8505,0;-.376,14.2165,0;-1.3143,14.5622,0;-.6723,14.8586,0;3.2202,13.9573,0;2.2819,14.303,0;2.9239,14.5993,0;6.8164,13.698,0;5.8781,14.0437,0;6.5201,14.3401,0;5.8597,8.2605,0;6.6282,8.9003,0;6.5638,8.1961,0;3.837,5.2757,0;4.6056,5.9155,0;4.5412,5.2113,0;-19.7576,6.3659,0;-19.5878,5.3805,0;-16.4554,7.8136,0;-16.2856,6.8281,0;-13.1532,9.2613,0;-12.9835,8.2758,0;-9.8511,10.7089,0;-9.6813,9.7234,0;-6.5489,12.1566,0;-6.3791,11.1711,0;-3.077,12.6188,0;-3.2467,13.6042,0;.5193,12.3595,0;.3495,13.345,0;4.1155,12.1003,0;3.9457,13.0857,0;5.8264,11.3985,0;6.7648,11.0528,0;3.8038,8.4137,0;4.7422,8.068,0;2.7195,5.0832,0;1.7812,5.4289,0;-18.6023,5.5502,0;-18.7721,6.5357,0;-15.3001,6.9979,0;-15.4699,7.9834,0;-11.998,8.4456,0;-12.1677,9.431,0;-8.6958,9.8932,0;-8.8656,10.8787,0;-5.3936,11.3409,0;-5.5634,12.3264,0;-2.2613,13.774,0;-2.0915,12.7885,0;1.335,13.5148,0;1.5047,12.5293,0;4.9312,13.2555,0;5.101,12.27,0;6.4191,10.1144,0;5.4807,10.4602,0;4.3964,7.1297,0;3.4581,7.4754,0;-.9927,-1.3182,0;-1.933,-.978,0;.9521,-1.8113,0;2.9122,.4164,0;-1.633,-1.6183,0;
DuplicatesChEBI47039_s0_p7;ChEBI58711_s0;ChEBI60463_s0;ChEBI60472_s0_p7
mol2_Path/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000047000-0000047249/ChEBI47039_s0_p7.mol2
pdbqt_Path/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000047000-0000047249/ChEBI47039_s0_p7.pdbqt
sdf_Path/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000047000-0000047249/ChEBI47039_s0_p7.sdf