CompChem-Database: details for selected entry

CHEMBL5197498_m1_p7 (2540368)

FormulaC60H97N5O6
MW984.46
InChIKeyUZBIDYSYRNQMEY-GUVKFNBSNA-P
Entry_Date2023-09-01
Net_Charge2
Number_Atoms168
Number_Heavy_Atoms71
Number_Rings6
Number_Bonds173
Rotat_Bonds34
Unbranched_Chain17
Chiral_Centers6
ONatoms11
HB_Donor5
HB_Acceptor4
OpenEye_HB_Donors7
OpenEye_HB_Acceptors4
Lipinski_HB_Donors5
Lipinski_HB_Acceptors11
Lipinski_Violations3
XLogP30
XLogP13.62
logP10.8244
PSA156.05
MR294.015
ABS0.17
Solubilitymoderately
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-82.81498
PM7_Total_Energy_ev-11373.72005
PM7_Electronic_Energy_ev-185218.74559
PM7_Dipole_Debye39.90807
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-11.958
PM7_LUMO_Energy_ev-4.332
PM7_COSMO_Area_square_ang894.55
PM7_COSMO_Volue_cubic_ang1335.67
PM7_Electron_Affinity_ev4.332
PM7_Ionization_Energy_ev11.958
PM7_Energy_Gap_ev7.626
PM7_Global_Hardness_ev3.813
PM7_Global_Softness_ev0.26226068712300027
PM7_Chemical_Potential_ev-8.145
PM7_Electronigativity_ev8.145
PM7_Back_Donation_Energy_ev-0.95325
PM7_Electrophilicity_ev8.69932140047207
OPENEYE_Name3-[[(4~{b}~{S},8~{S},8~{a}~{R})-4~{b},8-dimethyl-8-(pentylcarbamoyl)-5,6,7,8~{a},9,10-hexahydrophenanthren-3-yl]oxycarbonylamino]propyl-[8-[[4-[[(4~{b}~{S},8~{S},8~{a}~{R})-4~{b},8-dimethyl-8-(pentylcarbamoyl)-5,6,7,8~{a},9,10-hexahydrophenanthren-3-yl]oxy]-4-oxo-butyl]ammonio]octyl]ammonium
SMILESc1cc(cc2c1CCC3C2(CCCC3(C(=O)NCCCCC)C)C)OC(=O)CCC[NH2+]CCCCCCCC[NH2+]CCCNC(=O)Oc4ccc5c(c4)C6(CCCC(C6CC5)(C(=O)NCCCCC)C)C
Canonical_SMILESCCCCCNC(=O)[C@@]1(C)CCC[C@]2([C@H]1CCc1c2cc(cc1)OC(=O)CCC[NH2+]CCCCCCCC[NH2+]CCCNC(=O)Oc1ccc2c(c1)[C@@]1(C)CCC[C@]([C@@H]1CC2)(C)C(=O)NCCCCC)C
InChI1/C60H95N5O6/c1-7-9-15-40-63-54(67)59(5)34-20-32-57(3)49-43-47(28-24-45(49)26-30-51(57)59)70-53(66)23-19-38-61-36-17-13-11-12-14-18-37-62-39-22-42-65-56(69)71-48-29-25-46-27-31-52-58(4,50(46)44-48)33-21-35-60(52,6)55(68)64-41-16-10-8-2/h24-25,28-29,43-44,51-52,61-62H,7-23,26-27,30-42H2,1-6H3,(H,63,67)(H,64,68)(H,65,69)/p+2/fC60H97N5O6/h61-65H/q+2
InChI_3D1S/C60H95N5O6/c1-7-9-15-40-63-54(67)59(5)34-20-32-57(3)49-43-47(28-24-45(49)26-30-51(57)59)70-53(66)23-19-38-61-36-17-13-11-12-14-18-37-62-39-22-42-65-56(69)71-48-29-25-46-27-31-52-58(4,50(46)44-48)33-21-35-60(52,6)55(68)64-41-16-10-8-2/h24-25,28-29,43-44,51-52,61-62H,7-23,26-27,30-42H2,1-6H3,(H,63,67)(H,64,68)(H,65,69)/p+2/t51-,52-,57-,58-,59+,60+/m1/s1
AuxInfo1/1/N:37,38,33,34,35,36,40,41,43,44,45,46,47,48,49,50,51,52,42,21,22,53,39,1,2,17,18,3,4,19,20,23,24,25,26,57,58,54,60,55,56,59,5,6,7,8,11,12,9,10,27,28,15,13,14,16,29,30,31,32,64,65,61,62,63,68,66,67,69,70,71/F:m/rA:168cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+N+OOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1;s2;s5d7;s6d8;s3d5;s4d6;;;;;s7;s8;s17;s18;;;s21;s22;s21;s22;s19;s20;s9s23s27;s10s24s28;s13s25s27;s14s26s28;s29;s30;s31;s32;;;s15;s37;s38;s39;s40;s41;;s45;s45;s46;s43;s44;s47;s48;;s42;s49;s50;s51;s52;s53;s53;s13s55;s14s56;s16s59;s54s57;s58s60;d13;d14;d15;d16;s11s15;s12s16;s1;s2;s3;s4;s5;s6;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s28;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s36;s37;s37;s37;s38;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;s62;s63;s64;s65;s64;s65;/rC:.5098,.866,0;4.4212,-17.2008,0;;4.4297,-16.1959,0;1.5058,-.8814,0;2.6849,-16.1855,0;1.5098,.8605,0;3.5524,-17.696,0;2.0078,-.0133,0;2.6842,-17.1883,0;.4981,-.8737,0;3.5614,-15.6883,0;6.1842,1.4479,0;-.2021,-20.542,0;-1.0075,-1.7299,0;2.7052,-14.1827,0;2.0203,1.7335,0;3.5468,-18.7073,0;3.0288,1.7326,0;2.6729,-19.2108,0;4.5328,-.9029,0;.0527,-17.6804,0;3.5212,-.8973,0;.9316,-17.1794,0;5.0414,-.0275,0;.0499,-18.6928,0;3.5288,.8513,0;1.7993,-18.6976,0;3.0202,-.024,0;1.8021,-17.6852,0;4.5383,.8534,0;.9261,-19.2041,0;2.526,.8453,0;2.6648,-18.191,0;4.2347,2.5769,0;2.0507,-20.5449,0;11.0629,4.131,0;-3.0856,-25.3049,0;-1.5132,-2.5926,0;10.1223,3.7913,0;-2.4409,-24.5404,0;-2.0189,-3.4554,0;9.1818,3.4515,0;-1.7963,-23.7759,0;-5.0528,-8.6318,0;-4.1901,-9.1374,0;-4.5472,-7.769,0;-3.3273,-9.6431,0;8.2413,3.1118,0;-1.1516,-23.0114,0;-4.0415,-6.9063,0;-2.4646,-10.1487,0;.9863,-12.1714,0;-2.5245,-4.3181,0;7.3008,2.7721,0;-.507,-22.247,0;-3.5358,-6.0436,0;-1.6019,-10.6544,0;1.8491,-12.677,0;.1236,-11.6657,0;6.3603,2.4323,0;.1377,-21.4825,0;2.7118,-13.1827,0;-3.0302,-5.1808,0;-.7391,-11.1601,0;6.9487,.8033,0;-1.1865,-20.3659,0;-1.5019,-.8606,0;1.836,-14.677,0;-.0076,-1.7364,0;3.568,-14.6883,0;.2628,1.3007,0;4.8524,-17.4538,0;-.5,.0035,0;4.8644,-15.9489,0;1.754,-1.3155,0;2.2529,-15.9337,0;1.5511,1.9064,0;2.1083,2.2257,0;4.0395,-18.6225,0;3.7166,-19.1776,0;2.9435,2.2253,0;3.4996,1.9011,0;2.9931,-19.5948,0;2.3495,-19.5921,0;5.002,-1.0756,0;4.4437,-1.3949,0;-.44,-17.7654,0;-.1162,-17.2097,0;3.6058,-1.3901,0;3.0507,-1.0666,0;.6119,-16.7949,0;1.2544,-16.7976,0;5.4257,.2923,0;5.4233,-.3502,0;-.123,-19.1619,0;-.4422,-18.6043,0;3.7787,.4182,0;1.3663,-18.4474,0;2.0913,.5982,0;2.9607,1.0924,0;2.2789,1.28,0;2.9176,-17.7596,0;2.4119,-18.6223,0;3.0961,-18.4439,0;4.7271,2.6636,0;3.7423,2.4901,0;4.148,3.0693,0;2.4338,-20.2236,0;1.6676,-20.8662,0;2.372,-20.928,0;10.893,4.6013,0;11.2327,3.6607,0;11.5331,4.3009,0;-2.7033,-25.6272,0;-3.4678,-24.9826,0;-3.4079,-25.6871,0;-1.9446,-2.3398,0;-1.0818,-2.8454,0;10.2922,3.321,0;9.9525,4.2615,0;-2.8232,-24.2181,0;-2.0587,-24.8627,0;-2.4502,-3.2025,0;-1.5875,-3.7082,0;9.3517,2.9813,0;9.012,3.9218,0;-2.1785,-23.4536,0;-1.414,-24.0982,0;-5.4842,-8.3789,0;-5.3056,-9.0631,0;-4.4429,-9.5688,0;-3.9372,-8.706,0;-4.1158,-8.0219,0;-4.9785,-7.5162,0;-3.5802,-10.0744,0;-3.0745,-9.2117,0;8.4112,2.6415,0;8.0714,3.582,0;-1.5339,-22.6891,0;-.7694,-23.3338,0;-3.6101,-7.1591,0;-4.4729,-6.6535,0;-2.7174,-10.5801,0;-2.2118,-9.7174,0;.7335,-12.6027,0;1.2392,-11.74,0;-2.9559,-4.0653,0;-2.0931,-4.5709,0;7.4706,2.3018,0;7.1309,3.2423,0;-.8892,-21.9246,0;-.1247,-22.5693,0;-3.1045,-6.2964,0;-3.9672,-5.7907,0;-1.8547,-11.0858,0;-1.349,-10.223,0;2.1019,-12.2457,0;1.5962,-13.1084,0;.3764,-11.2343,0;-.1292,-12.0971,0;5.978,2.7546,0;.6299,-21.5705,0;3.1464,-12.9355,0;-3.4615,-4.928,0;-.992,-11.5914,0;-2.5988,-5.4337,0;-.4863,-10.7287,0;
DuplicatesCHEMBL5197498_m1_p7;CHEMBL5222135_p7
mol2_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197498_m1_p7.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197498_m1_p7.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197498_m1_p7.sdf