CompChem-Database: details for selected entry

CHEMBL5191818_p7 (2534157)

FormulaC43H76FN2O30
MW1120.07
InChIKeyNRABHFFYSAATJP-HBGVWTKJNA-O
Entry_Date2023-09-01
Net_Charge1
Number_Atoms152
Number_Heavy_Atoms76
Number_Rings6
Number_Bonds157
Rotat_Bonds41
Unbranched_Chain7
Chiral_Centers30
ONatoms32
HB_Donor19
HB_Acceptor18
OpenEye_HB_Donors21
OpenEye_HB_Acceptors30
Lipinski_HB_Donors19
Lipinski_HB_Acceptors32
Lipinski_Violations3
XLogP30
XLogP-8.74
logP-12.152
PSA511.41
MR235.919
ABS0.17
Solubilityhighly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-1159.28361
PM7_Total_Energy_ev-15996.10893
PM7_Electronic_Energy_ev-226829.07291
PM7_Dipole_Debye65.43961
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-10.957
PM7_LUMO_Energy_ev-3.91
PM7_COSMO_Area_square_ang907.29
PM7_COSMO_Volue_cubic_ang1266.03
PM7_Electron_Affinity_ev3.91
PM7_Ionization_Energy_ev10.957
PM7_Energy_Gap_ev7.047
PM7_Global_Hardness_ev3.5235
PM7_Global_Softness_ev0.2838087129274869
PM7_Chemical_Potential_ev-7.4335
PM7_Electronigativity_ev7.4335
PM7_Back_Donation_Energy_ev-0.880875
PM7_Electrophilicity_ev7.841197992053356
OPENEYE_Name5-[(2~{R},3~{R},4~{R},5~{S},6~{R})-5-[(2~{S},3~{R},4~{R},5~{R},6~{R})-5-[(2~{R},3~{R},4~{S},5~{S},6~{R})-4-[(2~{S},3~{R},4~{R},5~{R},6~{R})-4-[(2~{R},3~{R},4~{S},5~{R},6~{R})-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2~{S},3~{S},4~{R},5~{S},6~{S})-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-3-[(2-fluoroacetyl)amino]-5-hydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxypentylammonium
SMILESC(=O)(CF)NC1C(C(C(OC1OC2C(C(OC(C2O)OC3C(C(C(OC3CO)OC4C(C(C(OC4CO)OCCCCC[NH3+])O)O)O)O)CO)O)CO)O)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(C(O6)C)O)O)O
Canonical_SMILES[NH3+]CCCCCO[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O[C@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1NC(=O)CF)O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O[C@@H]1O[C@@H](C)[C@H]([C@H]([C@@H]1O)O)O)O)O)O)O
InChI1/C43H75FN2O30/c1-13-21(53)25(57)29(61)40(66-13)76-37-26(58)22(54)14(8-47)69-43(37)74-35-20(46-19(52)7-44)38(67-15(9-48)23(35)55)75-36-24(56)16(10-49)68-42(32(36)64)73-34-18(12-51)71-41(31(63)28(34)60)72-33-17(11-50)70-39(30(62)27(33)59)65-6-4-2-3-5-45/h13-18,20-43,47-51,53-64H,2-12,45H2,1H3,(H,46,52)/p+1/fC43H76FN2O30/h45-46H/q+1
InChI_3D1S/C43H75FN2O30/c1-13-21(53)25(57)29(61)40(66-13)76-37-26(58)22(54)14(8-47)69-43(37)74-35-20(46-19(52)7-44)38(67-15(9-48)23(35)55)75-36-24(56)16(10-49)68-42(32(36)64)73-34-18(12-51)71-41(31(63)28(34)60)72-33-17(11-50)70-39(30(62)27(33)59)65-6-4-2-3-5-45/h13-18,20-43,47-51,53-64H,2-12,45H2,1H3,(H,46,52)/p+1/t13-,14+,15+,16+,17+,18+,20+,21+,22-,23-,24-,25+,26-,27+,28+,29-,30+,31+,32+,33+,34-,35+,36-,37+,38-,39+,40-,41-,42+,43-/m0/s1
AuxInfo1/1/N:32,39,40,41,42,43,33,35,34,36,38,37,20,22,21,23,25,24,1,2,10,11,9,12,4,5,7,6,15,17,16,18,14,13,3,8,19,26,30,27,28,29,31,76,44,45,66,65,67,69,68,46,58,59,57,60,53,54,56,55,61,63,62,64,75,47,48,49,50,52,51,72,73,70,71,74/F:m/rA:152cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOFHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;;;;;;s3;s4;s5;s8;s6;s7;s4;s6;s7;s8;s5;s10;s9;s11;s12;s13;s14;s2;s15;s16;s18;s17;s19;s20;s1;s21;s22;s23;s24;s25;;s39;s39;s40;s41;s42;s1s2;d1;s20s27;s21s26;s23s29;s22s31;s24s28;s25s30;s4;s5;s6;s7;s9;s10;s11;s12;s15;s16;s17;s18;s34;s35;s36;s37;s38;s3s31;s8s26;s14s28;s13s29;s19s27;s30s43;s33;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;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;s53;s54;s55;s56;s57;s58;s59;s60;s61;s62;s63;s64;s65;s66;s67;s68;s69;s44;/rC:-.8186,-1.9129,0;-.8675,.4975,0;;4.9131,.9105,0;3.1192,-4.1834,0;-6.0847,4.9966,0;-7.832,9.1154,0;-4.3131,.8882,0;.8675,.4975,0;5.7836,.4182,0;2.2561,-4.6885,0;-5.1762,.3831,0;-6.9507,4.4966,0;-8.701,8.6205,0;4.0486,.4079,0;-6.0788,5.9966,0;-7.8203,10.1153,0;-4.3132,1.8882,0;3.1192,-3.1833,0;5.7895,-.587,0;.8675,1.5027,0;1.3841,-4.1885,0;-6.0482,.8831,0;-7.8198,5.0018,0;-9.5671,9.1307,0;-.8675,1.5027,0;4.0546,-.5973,0;-6.9479,6.5018,0;-5.1852,2.3882,0;-8.6864,10.6256,0;2.2472,-2.6833,0;6.4043,-2.2255,0;-1.1588,-2.8533,0;1.4725,3.1448,0;.7937,-5.8358,0;-7.7737,1.1752,0;-9.5435,5.3039,0;-11.289,9.443,0;-11.2183,13.7223,0;-11.8513,14.4964,0;-10.5853,12.9481,0;-12.4843,15.2706,0;-9.9524,12.1739,0;-13.1172,16.0448,0;-1.4629,-1.1481,0;.1659,-1.7374,0;4.9251,-1.0999,0;0,2.0104,0;-6.0571,1.8882,0;1.3752,-3.1833,0;-7.8228,6.0069,0;-9.5642,10.1359,0;3.7816,2.2455,0;4.842,-3.876,0;-4.3601,5.2938,0;-6.1057,9.4024,0;1.2077,-.4429,0;6.3691,2.0673,0;3.3876,-6.0235,0;-4.0449,-.952,0;3.7028,1.3462,0;-5.4739,7.6387,0;-7.2058,11.7539,0;-3.7179,3.5338,0;1.8182,4.0831,0;.4563,-6.7772,0;-8.7597,1.3421,0;-10.5285,5.4766,0;-12.273,9.6214,0;1.1236,-1.3417,0;-2.5903,1.1954,0;-7.5854,7.2722,0;-5.8272,3.1549,0;3.7144,-1.5377,0;-9.3194,11.3998,0;-1.499,-3.7936,0;-1.36,.5838,0;-.321,-.3833,0;5.2319,1.2957,0;3.2921,-4.6525,0;-5.9146,4.5264,0;-7.6647,8.6442,0;-4.1403,.419,0;1.36,.5838,0;6.2766,.3347,0;1.9363,-5.0728,0;-5.4961,-.0012,0;-7.2729,4.1142,0;-9.0254,8.24,0;3.5566,.3186,0;-5.5868,5.9074,0;-7.3289,10.0232,0;-3.8207,1.8019,0;3.6117,-3.2697,0;6.2812,-.4963,0;1.3597,1.4149,0;.8911,-4.105,0;-6.2169,.4125,0;-7.9912,4.5321,0;-9.7413,8.6621,0;-1.0404,1.9719,0;3.5618,-.5124,0;-6.6246,6.8832,0;-4.8641,2.7716,0;-8.3609,11.0051,0;2.5682,-2.3,0;5.9361,-2.4011,0;6.5799,-2.6936,0;6.8724,-2.0499,0;-.6886,-3.0234,0;-1.629,-2.6832,0;1.0033,3.3177,0;1.9417,2.9719,0;1.2644,-6.0045,0;.323,-5.6672,0;-7.8571,.6822,0;-7.6903,1.6682,0;-9.6298,4.8114,0;-9.4572,5.7964,0;-11.3782,8.951,0;-11.1998,9.935,0;-10.8312,14.0388,0;-11.6054,13.4058,0;-12.2384,14.1799,0;-11.4642,14.8129,0;-10.1982,13.2646,0;-10.9724,12.6316,0;-12.8714,14.9541,0;-12.0972,15.5871,0;-9.5653,12.4904,0;-10.3394,11.8574,0;-13.5043,15.7283,0;-12.7302,16.3613,0;-1.9551,-1.2359,0;3.9503,2.7162,0;5.1642,-4.2584,0;-4.0402,4.9095,0;-5.7881,9.0163,0;1.6999,-.5306,0;6.8609,2.158,0;3.2189,-6.4942,0;-4.2136,-1.4227,0;3.2101,1.431,0;-4.9811,7.7236,0;-6.7125,11.8359,0;-3.2256,3.6216,0;1.4983,4.4674,0;.7796,-7.1586,0;-9.0784,.9568,0;-10.8495,5.0933,0;-12.5962,9.24,0;-13.4337,16.4319,0;
DuplicatesCHEMBL5191818_p7
mol2_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191818_p7.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191818_p7.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191818_p7.sdf