CompChem-Database: details for selected entry

CHEMBL5194942_p7 (2537600)

FormulaC57H81N4O13
MW1030.29
InChIKeyPIGWTYMQMWJQRH-ZKBXVSDPNA-O
Entry_Date2023-09-01
Net_Charge1
Number_Atoms155
Number_Heavy_Atoms74
Number_Rings8
Number_Bonds162
Rotat_Bonds23
Unbranched_Chain4
Chiral_Centers11
ONatoms17
HB_Donor2
HB_Acceptor8
OpenEye_HB_Donors3
OpenEye_HB_Acceptors8
Lipinski_HB_Donors2
Lipinski_HB_Acceptors17
Lipinski_Violations3
XLogP30
XLogP5.43
logP7.6136
PSA219.52
MR283.849
ABS0.17
Solubilitypoorly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-389.65332
PM7_Total_Energy_ev-12672.78391
PM7_Electronic_Energy_ev-196140.68123
PM7_Dipole_Debye62.80368
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-10.497
PM7_LUMO_Energy_ev-4.235
PM7_COSMO_Area_square_ang859.51
PM7_COSMO_Volue_cubic_ang1288.71
PM7_Electron_Affinity_ev4.235
PM7_Ionization_Energy_ev10.497
PM7_Energy_Gap_ev6.262
PM7_Global_Hardness_ev3.131
PM7_Global_Softness_ev0.31938677738741617
PM7_Chemical_Potential_ev-7.366
PM7_Electronigativity_ev7.366
PM7_Back_Donation_Energy_ev-0.78275
PM7_Electrophilicity_ev8.664636857234111
OPENEYE_Name~{O}1-[2-[(1~{R},3~{a}~{S},5~{a}~{R},5~{b}~{R},7~{a}~{R},8~{S},9~{S},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-[(4-oxo-4-piperazin-4-ium-1-yl-butanoyl)amino]-1,2,3,4,5,6,7,7~{a},9,10,11,11~{b},12,13,13~{a},13~{b}-hexadecahydrocyclopenta[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(C(C7CCC6(C5(CC4)C)C)(C)COC(=O)C)NC(=O)CCC(=O)N8CC[NH2+]CC8)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)CC[C@@H]([C@@]4(C)COC(=O)C)NC(=O)CCC(=O)N1CC[NH2+]CC1)C(=C)C)cn2C
InChI1/C57H80N4O13/c1-34(2)37-16-21-57(52(69)72-29-28-71-46(66)14-15-47(67)73-32-36-31-60(8)50-39(63)30-40(70-9)51(68)48(36)50)23-22-55(6)38(49(37)57)10-11-42-53(4)19-18-43(59-44(64)12-13-45(65)61-26-24-58-25-27-61)54(5,33-74-35(3)62)41(53)17-20-56(42,55)7/h30-31,37-38,41-43,49,58H,1,10-29,32-33H2,2-9H3,(H,59,64)/p+1/fC57H81N4O13/h58-59H/q+1
InChI_3D1S/C57H80N4O13/c1-34(2)37-16-21-57(52(69)72-29-28-71-46(66)14-15-47(67)73-32-36-31-60(8)50-39(63)30-40(70-9)51(68)48(36)50)23-22-55(6)38(49(37)57)10-11-42-53(4)19-18-43(59-44(64)12-13-45(65)61-26-24-58-25-27-61)54(5,33-74-35(3)62)41(53)17-20-56(42,55)7/h30-31,37-38,41-43,49,58H,1,10-29,32-33H2,2-9H3,(H,59,64)/p+1/t37-,38+,41+,42+,43-,49+,53-,54-,55+,56+,57-/m0/s1
AuxInfo1/1/N:9,42,43,45,47,44,46,48,49,18,19,52,51,54,53,17,20,21,25,24,22,26,23,27,28,29,30,57,56,5,1,50,55,10,14,3,31,32,7,8,34,33,36,13,12,16,15,2,35,4,6,11,39,41,38,40,37,59,61,58,60,67,63,66,65,69,68,62,64,70,74,71,72,73/E:(24,25)(26,27)/F:m/E:m/rA:155cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NNOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1s2;d2;;s2;s4s5;d5s6;;d9;;;;;;;;;s18;;;s17;;s20;s21;s23;;;s27;s28;s10s17;s18;s19;s20;s31s32;s21;s11s22s23s35;s26s32;s25s33s34;s24s33s38;s34s36;s10;s14;s38;s39;s40;s41;;;s3;s12;s13s51;s15;s16s53;s41;;s56;s1s4s48;s27s28;s12s29s30;s13s36;d6;d7;d11;d12;d13;d14;d15;d16;s8s49;s11s56;s15s50;s14s55;s16s57;s1;s5;s9;s9;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s32;s33;s34;s35;s36;s42;s42;s42;s43;s43;s43;s44;s44;s44;s45;s45;s45;s46;s46;s46;s47;s47;s47;s48;s48;s48;s49;s49;s49;s50;s50;s51;s51;s52;s52;s53;s53;s54;s54;s55;s55;s56;s56;s57;s57;s59;s61;s59;/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;;12.189,-12.115,0;11.7823,-11.2014,0;8.1,-8.545,0;5.0225,-21.2744,0;4.8133,-18.2817,0;2.2332,-13.3268,0;4.2899,-2.4226,0;5.2168,-5.2758,0;10.2499,-10.0403,0;8.8662,-12.8454,0;8.2784,-13.6544,0;5.2949,-13.3407,0;6.5149,-16.0814,0;9.3839,-9.5402,0;7.6462,-10.1048,0;5.8827,-12.5317,0;7.1028,-15.2724,0;7.0583,-10.9137,0;2.4625,-21.9547,0;3.4326,-23.3929,0;3.2958,-21.3927,0;4.2659,-22.8309,0;10.0419,-11.0184,0;8.4595,-11.9319,0;7.2839,-13.5499,0;5.7016,-14.2543,0;9.0474,-11.1229,0;5.5204,-15.9768,0;8.6407,-10.2093,0;7.465,-11.8273,0;6.6961,-14.3588,0;6.8772,-12.6363,0;5.1137,-15.0633,0;12.3701,-10.3924,0;1.9575,-14.2881,0;7.8717,-12.7409,0;6.1082,-15.1678,0;6.2894,-13.4453,0;3.6629,-16.0418,0;3.0028,2.268,0;-.8639,-1.5013,0;3.0028,-1.2636,0;4.9528,-20.2769,0;4.883,-19.2793,0;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;2.5268,-22.9576,0;4.1934,-21.8336,0;5.6424,-17.7226,0;.8675,-1.4978,0;.868,2.5138,0;8.7691,-7.8018,0;5.9212,-21.7128,0;3.9146,-17.8433,0;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;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;6.9643,-16.3006,0;6.3771,-16.562,0;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;7.5173,-14.9928,0;7.4501,-15.6321,0;6.6438,-11.1933,0;6.711,-10.5541,0;2.2601,-21.4975,0;1.9769,-22.0737,0;3.1402,-23.7986,0;3.7806,-23.752,0;3.5905,-20.9887,0;2.9489,-21.0327,0;4.4696,-23.2875,0;4.7508,-22.7091,0;10.0419,-11.5184,0;8.2562,-11.4751,0;7.4872,-14.0066,0;5.9049,-14.7111,0;9.2973,-11.5559,0;5.0353,-16.0978,0;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;8.3285,-12.5375,0;7.4149,-12.9442,0;8.0751,-13.1977,0;6.5127,-15.4617,0;5.7037,-14.8739,0;5.8143,-15.5723,0;6.6939,-13.7392,0;5.8849,-13.1514,0;5.9955,-13.8498,0;3.9424,-16.4563,0;3.3833,-15.6272,0;3.2483,-16.3213,0;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;5.4515,-20.242,0;4.454,-20.3117,0;4.3843,-19.3141,0;5.3818,-19.2444,0;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;2.0296,-22.9043,0;6.0918,-17.9418,0;2.3899,-23.4385,0;
DuplicatesCHEMBL5194942_p7
mol2_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194942_p7.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194942_p7.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194942_p7.sdf