CompChem-Database: details for selected entry

CHEMBL5197498_m1_p0 (2540367)

FormulaC60H95N5O6
MW982.44
InChIKeyUZBIDYSYRNQMEY-ODFFZYFYNA-N
Entry_Date2023-09-01
Net_Charge0
Number_Atoms166
Number_Heavy_Atoms71
Number_Rings6
Number_Bonds171
Rotat_Bonds34
Unbranched_Chain17
Chiral_Centers6
ONatoms11
HB_Donor5
HB_Acceptor4
OpenEye_HB_Donors5
OpenEye_HB_Acceptors6
Lipinski_HB_Donors5
Lipinski_HB_Acceptors11
Lipinski_Violations3
XLogP30
XLogP13.62
logP13.6586
PSA146.89
MR291.5
ABS0.17
Solubilitymoderately
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-354.77111
PM7_Total_Energy_ev-11359.17365
PM7_Electronic_Energy_ev-181933.57767
PM7_Dipole_Debye3.13225
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.834
PM7_LUMO_Energy_ev0.183
PM7_COSMO_Area_square_ang885.4
PM7_COSMO_Volue_cubic_ang1358.8
PM7_Electron_Affinity_ev-0.183
PM7_Ionization_Energy_ev8.834
PM7_Energy_Gap_ev9.017
PM7_Global_Hardness_ev4.5085
PM7_Global_Softness_ev0.22180326050792948
PM7_Chemical_Potential_ev-4.3255
PM7_Electronigativity_ev4.3255
PM7_Back_Donation_Energy_ev-1.127125
PM7_Electrophilicity_ev2.074963984695575
OPENEYE_Name[(4~{b}~{S},8~{S},8~{a}~{R})-4~{b},8-dimethyl-8-(pentylcarbamoyl)-5,6,7,8~{a},9,10-hexahydrophenanthren-3-yl] 4-[8-[3-[[(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]propylamino]octylamino]butanoate
SMILESc1cc(cc2c1CCC3C2(CCCC3(C(=O)NCCCCC)C)C)OC(=O)CCCNCCCCCCCCNCCCNC(=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)CCCNCCCCCCCCNCCCNC(=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)/f/h63-65H
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)/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:166cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:.5098,.866,0;-12.3677,-16.6264,0;;-11.4932,-16.1314,0;1.5058,-.8814,0;-12.3566,-14.6152,0;1.5098,.8605,0;-13.231,-16.1217,0;2.0078,-.0133,0;-13.2254,-15.1159,0;.4981,-.8737,0;-11.4878,-15.1257,0;6.1842,1.4479,0;-17.5729,-14.2932,0;.4868,-2.6057,0;-10.6119,-13.6314,0;2.0203,1.7335,0;-14.1096,-16.6225,0;3.0288,1.7326,0;-14.9826,-16.1174,0;4.5328,-.9029,0;-14.9673,-13.083,0;3.5212,-.8973,0;-14.094,-13.5937,0;5.0414,-.0275,0;-15.8455,-13.5868,0;3.5288,.8513,0;-14.9749,-15.1042,0;3.0202,-.024,0;-14.0968,-14.6005,0;4.5383,.8534,0;-15.8502,-14.6013,0;2.526,.8453,0;-14.1035,-15.6005,0;4.2347,2.5769,0;-16.4491,-16.2456,0;11.0629,4.131,0;-23.1395,-14.1775,0;-.0189,-3.4684,0;10.1223,3.7913,0;-22.1551,-14.3535,0;-.5246,-4.3312,0;9.1818,3.4515,0;-21.1707,-14.5296,0;-5.3701,-6.6655,0;-6.2393,-7.1599,0;-4.5008,-6.1712,0;-7.1086,-7.6542,0;8.2413,3.1118,0;-20.1863,-14.7056,0;-3.6315,-5.6769,0;-7.9779,-8.1485,0;-9.7296,-11.1371,0;-1.0302,-5.1939,0;7.3008,2.7721,0;-19.2019,-14.8816,0;-2.7622,-5.1826,0;-8.8472,-8.6428,0;-9.7361,-12.1371,0;-9.723,-10.1371,0;6.3603,2.4323,0;-18.2175,-15.0577,0;-9.7427,-13.1371,0;-1.8929,-4.6883,0;-9.7165,-9.1371,0;6.9487,.8033,0;-17.9126,-13.3527,0;1.4867,-2.6123,0;-11.4747,-13.1257,0;-.0076,-1.7364,0;-10.6185,-14.6313,0;.2628,1.3007,0;-12.3712,-17.1264,0;-.5,.0035,0;-11.062,-16.3844,0;1.754,-1.3155,0;-12.3545,-14.1152,0;1.5511,1.9064,0;2.1083,2.2257,0;-13.7898,-17.0068,0;-14.432,-17.0047,0;2.9435,2.2253,0;3.4996,1.9011,0;-15.155,-16.5868,0;-15.4745,-16.028,0;5.002,-1.0756,0;4.4437,-1.3949,0;-15.2873,-12.6988,0;-14.6442,-12.7015,0;3.6058,-1.3901,0;3.0507,-1.0666,0;-13.9209,-13.1246,0;-13.602,-13.6823,0;5.4257,.2923,0;5.4233,-.3502,0;-16.3382,-13.6717,0;-16.0149,-13.1164,0;3.7787,.4182,0;-14.9748,-14.6042,0;2.0913,.5982,0;2.9607,1.0924,0;2.2789,1.28,0;-13.6035,-15.6038,0;-14.6035,-15.5971,0;-14.1068,-16.1004,0;4.7271,2.6636,0;3.7423,2.4901,0;4.148,3.0693,0;-15.9792,-16.4167,0;-16.9189,-16.0745,0;-16.6201,-16.7155,0;10.893,4.6013,0;11.2327,3.6607,0;11.5331,4.3009,0;-23.2275,-14.6697,0;-23.0514,-13.6853,0;-23.6317,-14.0895,0;.4125,-3.7213,0;-.4503,-3.2156,0;10.2922,3.321,0;9.9525,4.2615,0;-22.0671,-13.8613,0;-22.2431,-14.8457,0;-.0932,-4.584,0;-.9559,-4.0784,0;9.3517,2.9813,0;9.012,3.9218,0;-21.0827,-14.0374,0;-21.2587,-15.0218,0;-5.6172,-6.2309,0;-5.1229,-7.1002,0;-5.9922,-7.5945,0;-6.4865,-6.7252,0;-4.748,-5.7366,0;-4.2536,-6.6059,0;-6.8615,-8.0888,0;-7.3558,-7.2195,0;8.4112,2.6415,0;8.0714,3.582,0;-20.0983,-14.2134,0;-20.2743,-15.1978,0;-3.8787,-5.2423,0;-3.3844,-6.1115,0;-7.7308,-8.5831,0;-8.2251,-7.7139,0;-10.2296,-11.1338,0;-9.2296,-11.1404,0;-1.283,-5.6253,0;-.5988,-5.4467,0;7.4706,2.3018,0;7.1309,3.2423,0;-19.1139,-14.3895,0;-19.29,-15.3738,0;-3.0094,-4.7479,0;-2.5151,-5.6172,0;-8.6,-9.0775,0;-9.0943,-8.2082,0;-9.2361,-12.1403,0;-10.2361,-12.1338,0;-10.223,-10.1338,0;-9.223,-10.1404,0;5.978,2.7546,0;-18.0477,-15.5279,0;-9.3113,-13.3899,0;-1.8897,-4.1883,0;-10.1478,-8.8843,0;
DuplicatesCHEMBL5197498_m1_p0;CHEMBL5222135_p0
mol2_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197498_m1_p0.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197498_m1_p0.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197498_m1_p0.sdf