CompChem-Database: details for selected entry

CHEMBL5196068 (2538831)

FormulaC49H65NO12
MW860.05
InChIKeyPAHKIQVYZNYTGP-UHFFFAOYNA-N
Entry_Date2023-09-01
Net_Charge0
Number_Atoms127
Number_Heavy_Atoms62
Number_Rings7
Number_Bonds133
Rotat_Bonds17
Unbranched_Chain4
Chiral_Centers10
ONatoms13
HB_Donor0
HB_Acceptor7
OpenEye_HB_Donors0
OpenEye_HB_Acceptors7
Lipinski_HB_Donors0
Lipinski_HB_Acceptors13
Lipinski_Violations3
XLogP30
XLogP6.47
logP7.6141
PSA170.57
MR230.015
ABS0.17
Solubilitymoderately
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-494.39787
PM7_Total_Energy_ev-10626.26947
PM7_Electronic_Energy_ev-155808.25125
PM7_Dipole_Debye1.10169
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.671
PM7_LUMO_Energy_ev-1.574
PM7_COSMO_Area_square_ang670.63
PM7_COSMO_Volue_cubic_ang1064.48
PM7_Electron_Affinity_ev1.574
PM7_Ionization_Energy_ev9.671
PM7_Energy_Gap_ev8.097
PM7_Global_Hardness_ev4.0485
PM7_Global_Softness_ev0.24700506360380386
PM7_Chemical_Potential_ev-5.6225
PM7_Electronigativity_ev5.6225
PM7_Back_Donation_Energy_ev-1.012125
PM7_Electrophilicity_ev3.904224558478449
OPENEYE_Name~{O}1-[2-[(1~{R},3~{a}~{S},5~{a}~{R},5~{b}~{R},7~{a}~{R},8~{R},11~{a}~{R},11~{b}~{R},13~{a}~{R},13~{b}~{R})-8-(acetoxymethyl)-1-isopropenyl-5~{a},5~{b},8,11~{a}-tetramethyl-9-oxo-2,3,4,5,6,7,7~{a},10,11,11~{b},12,13,13~{a},13~{b}-tetradecahydro-1~{H}-cyclopenta[a]chrysene-3~{a}-carbonyl]oxyethyl] ~{O}4-[(5-methoxy-1-methyl-4,7-dioxo-indol-3-yl)methyl] butanedioate
SMILESc1c(c2c(n1C)C(=O)C=C(C2=O)OC)COC(=O)CCC(=O)OCCOC(=O)C34CCC(C3C5CCC6C7(CCC(=O)C(C7CCC6(C5(CC4)C)C)(C)COC(=O)C)C)C(=C)C
Canonical_SMILESCOC1=CC(=O)c2c(C1=O)c(COC(=O)CCC(=O)OCCOC(=O)[C@@]13CC[C@H]([C@@H]3[C@@H]3[C@](CC1)(C)[C@]1(C)CC[C@@H]4[C@]([C@H]1CC3)(C)CCC(=O)[C@@]4(C)COC(=O)C)C(=C)C)cn2C
InChI1/C49H65NO12/c1-28(2)31-14-19-49(44(57)60-23-22-59-38(54)12-13-39(55)61-26-30-25-50(8)42-33(52)24-34(58-9)43(56)40(30)42)21-20-47(6)32(41(31)49)10-11-36-45(4)17-16-37(53)46(5,27-62-29(3)51)35(45)15-18-48(36,47)7/h24-25,31-32,35-36,41H,1,10-23,26-27H2,2-9H3
InChI_3D1S/C49H65NO12/c1-28(2)31-14-19-49(44(57)60-23-22-59-38(54)12-13-39(55)61-26-30-25-50(8)42-33(52)24-34(58-9)43(56)40(30)42)21-20-47(6)32(41(31)49)10-11-36-45(4)17-16-37(53)46(5,27-62-29(3)51)35(45)15-18-48(36,47)7/h24-25,31-32,35-36,41H,1,10-23,26-27H2,2-9H3/t31-,32+,35+,36+,41+,45-,46-,47+,48+,49-/m0/s1
AuxInfo1/0/N:10,36,37,39,38,40,41,42,43,19,20,46,45,18,21,16,17,24,22,25,23,49,48,5,1,44,47,11,13,3,26,27,7,8,28,29,9,15,14,2,30,4,6,12,33,31,34,35,32,50,55,52,53,57,56,51,54,58,62,59,60,61/rA:127cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1s2;d2;;s2;s4s5;d5s6;;;d10;;;;;s9;s16;;;s19;;s18;;s21;s23;s11s18;s19;s21;s20;s26s27;s9s28;s12s22s23s30;s17s28s29;s25s27;s24s29s34;s11;s13;s31;s33;s34;s35;;;s3;s14;s15s45;s31;;s48;s1s4s42;d6;d7;d9;d12;d13;d14;d15;s8s43;s12s48;s14s44;s13s47;s15s49;s1;s5;s10;s10;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s28;s29;s30;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;s45;s45;s46;s46;s47;s47;s48;s48;s49;s49;/rC:3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;;5.5204,-15.9768,0;12.189,-12.115,0;11.7823,-11.2014,0;8.1,-8.545,0;2.2332,-13.3268,0;4.2899,-2.4226,0;5.2168,-5.2758,0;6.5149,-16.0814,0;7.1028,-15.2724,0;10.2499,-10.0403,0;8.8662,-12.8454,0;8.2784,-13.6544,0;5.2949,-13.3407,0;9.3839,-9.5402,0;7.6462,-10.1048,0;5.8827,-12.5317,0;7.0583,-10.9137,0;10.0419,-11.0184,0;8.4595,-11.9319,0;5.7016,-14.2543,0;7.2839,-13.5499,0;9.0474,-11.1229,0;5.1137,-15.0633,0;8.6407,-10.2093,0;6.6961,-14.3588,0;7.465,-11.8273,0;6.8772,-12.6363,0;12.3701,-10.3924,0;1.9575,-14.2881,0;4.2847,-15.6224,0;6.1082,-15.1678,0;7.8717,-12.7409,0;6.2894,-13.4453,0;3.0028,2.268,0;-.8639,-1.5013,0;3.0028,-1.2636,0;4.5988,-3.3737,0;4.9078,-4.3247,0;3.8981,-13.8044,0;6.8129,-7.3859,0;6.5039,-6.4348,0;2.6938,1.3169,0;.8675,-1.4978,0;.868,2.5138,0;4.9326,-16.7858,0;8.7691,-7.8018,0;1.5386,-12.6075,0;4.959,-1.6795,0;4.5476,-6.0189,0;-.8653,-.5013,0;7.1218,-8.337,0;3.3117,-2.2146,0;3.2035,-13.085,0;6.1949,-5.4838,0;3.7858,.5023,0;-.4337,1.2545,0;12.6863,-12.1673,0;11.8951,-12.5195,0;6.9643,-16.3006,0;6.3771,-16.562,0;7.5173,-14.9928,0;7.4501,-15.6321,0;10.4532,-9.5835,0;10.7254,-10.1948,0;9.2808,-12.5659,0;9.2135,-13.2051,0;8.7278,-13.8736,0;8.1406,-14.1351,0;4.8803,-13.6203,0;4.9475,-12.981,0;9.0123,-9.2056,0;9.6778,-9.1357,0;7.1968,-9.8855,0;7.784,-9.6241,0;5.4333,-12.3125,0;6.0205,-12.0511,0;6.6438,-11.1933,0;6.711,-10.5541,0;10.0419,-11.5184,0;8.2562,-11.4751,0;5.9049,-14.7111,0;7.4872,-14.0066,0;9.2973,-11.5559,0;11.9656,-10.0985,0;12.7746,-10.6863,0;12.664,-9.9879,0;1.4769,-14.1503,0;2.4381,-14.4259,0;1.8197,-14.7687,0;4.5642,-16.0369,0;4.0051,-15.2079,0;3.8701,-15.902,0;6.5127,-15.4617,0;5.7037,-14.8739,0;5.8143,-15.5723,0;8.3285,-12.5375,0;7.4149,-12.9442,0;8.0751,-13.1977,0;6.6939,-13.7392,0;5.8849,-13.1514,0;5.9955,-13.8498,0;2.5273,2.4225,0;3.4783,2.1135,0;3.1573,2.7435,0;-1.3639,-1.502,0;-.3639,-1.5005,0;-.8631,-2.0012,0;3.4783,-1.1091,0;2.5272,-1.4181,0;4.1233,-3.5282,0;5.0744,-3.2192,0;4.4323,-4.4792,0;5.3834,-4.1703,0;3.5384,-14.1517,0;4.2578,-13.457,0;7.2884,-7.2314,0;6.3373,-7.5404,0;6.0284,-6.5893,0;6.9794,-6.2804,0;
DuplicatesCHEMBL5196068
mol2_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196068.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196068.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196068.sdf