CompChem-Database: details for selected entry

CHEMBL5185087_p0 (2526843)

FormulaC53H74N2O12
MW931.17
InChIKeyLDEOJPYLELLHFY-UHFFFAOYNA-N
Entry_Date2023-09-01
Net_Charge0
Number_Atoms141
Number_Heavy_Atoms67
Number_Rings8
Number_Bonds148
Rotat_Bonds19
Unbranched_Chain4
Chiral_Centers11
ONatoms14
HB_Donor2
HB_Acceptor7
OpenEye_HB_Donors2
OpenEye_HB_Acceptors8
Lipinski_HB_Donors2
Lipinski_HB_Acceptors14
Lipinski_Violations3
XLogP30
XLogP6.79
logP7.7144
PSA185.76
MR254.808
ABS0.17
Solubilitymoderately
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-496.86119
PM7_Total_Energy_ev-11425.2261
PM7_Electronic_Energy_ev-173445.38228
PM7_Dipole_Debye3.80976
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.178
PM7_LUMO_Energy_ev-1.622
PM7_COSMO_Area_square_ang753.95
PM7_COSMO_Volue_cubic_ang1161.44
PM7_Electron_Affinity_ev1.622
PM7_Ionization_Energy_ev9.178
PM7_Energy_Gap_ev7.556
PM7_Global_Hardness_ev3.778
PM7_Global_Softness_ev0.2646903123345686
PM7_Chemical_Potential_ev-5.4
PM7_Electronigativity_ev5.4
PM7_Back_Donation_Energy_ev-0.9445
PM7_Electrophilicity_ev3.8591847538380097
OPENEYE_Name~{O}1-[2-[(1~{R},3~{a}~{S},5~{a}~{R},5~{b}~{R},7~{a}~{R},8~{R},9~{S},11~{a}~{R},11~{b}~{R},13~{a}~{R},13~{b}~{R})-9-hydroxy-1-isopropenyl-5~{a},5~{b},8,11~{a}-tetramethyl-8-(piperidine-4-carbonyloxymethyl)-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)C8CCNCC8)O)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)C1CCNCC1)O)C(=C)C)cn2C
InChI1/C53H74N2O12/c1-31(2)34-13-20-53(48(62)65-26-25-64-41(58)11-12-42(59)66-29-33-28-55(7)45-36(56)27-37(63-8)46(60)43(33)45)22-21-51(5)35(44(34)53)9-10-39-49(3)18-15-40(57)50(4,38(49)14-19-52(39,51)6)30-67-47(61)32-16-23-54-24-17-32/h27-28,32,34-35,38-40,44,54,57H,1,9-26,29-30H2,2-8H3
InChI_3D1S/C53H74N2O12/c1-31(2)34-13-20-53(48(62)65-26-25-64-41(58)11-12-42(59)66-29-33-28-55(7)45-36(56)27-37(63-8)46(60)43(33)45)22-21-51(5)35(44(34)53)9-10-39-49(3)18-15-40(57)50(4,38(49)14-19-52(39,51)6)30-67-47(61)32-16-23-54-24-17-32/h27-28,32,34-35,38-40,44,54,57H,1,9-26,29-30H2,2-8H3/t34-,35+,38+,39+,40-,44+,49-,50-,51+,52+,53-/m0/s1
AuxInfo1/0/N:9,41,43,45,42,44,46,47,16,17,50,49,15,18,19,25,26,23,22,20,24,21,27,28,53,52,5,1,48,51,10,30,3,29,31,7,8,33,32,35,14,13,2,34,4,6,11,12,38,40,37,39,36,55,54,57,62,61,60,56,58,59,63,67,65,66,64/E:(16,17)(23,24)/rA:141cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1s2;d2;;s2;s4s5;d5s6;;d9;;;;;;;s16;;;s15;;s18;s19;s21;;;s25;s26;s10s15;s11s25s26;s16;s17;s18;s29s31;s19;s12s20s21s34;s24s31;s23s32s33;s22s32s37;s33s35;s10;s37;s38;s39;s40;;;s3;s13;s14s49;s40;;s52;s1s4s46;s27s28;d6;d7;d11;d12;d13;d14;s35;s8s47;s11s51;s12s52;s13s48;s14s53;s1;s5;s9;s9;s15;s15;s16;s16;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;s30;s31;s32;s33;s34;s35;s41;s41;s41;s42;s42;s42;s43;s43;s43;s44;s44;s44;s45;s45;s45;s46;s46;s46;s47;s47;s47;s48;s48;s49;s49;s50;s50;s51;s51;s52;s52;s53;s53;s55;s62;/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;;-6.1261,-10.6309,0;-6.9351,-10.0431,0;-9.0605,-.494,0;-4.2786,-6.3608,0;1.8437,-2.5507,0;-1.0095,-3.4776,0;-5.7739,-8.5107,0;-8.5791,-7.127,0;-9.3881,-6.5392,0;-9.0744,-3.5557,0;-11.8151,-4.7757,0;-5.2739,-7.6447,0;-5.8384,-5.907,0;-8.2654,-4.1435,0;-11.0061,-5.3636,0;-6.6474,-5.3191,0;-7.3667,1.6221,0;-7.244,-.1086,0;-6.364,1.6931,0;-6.2414,-.0375,0;-6.7521,-8.3027,0;-7.8016,.7216,0;-7.6655,-6.7203,0;-9.2835,-5.5447,0;-9.9879,-3.9624,0;-6.8566,-7.3082,0;-11.7105,-3.7812,0;-5.943,-6.9015,0;-7.561,-5.7258,0;-10.0925,-4.9569,0;-8.3699,-5.138,0;-10.7969,-3.3745,0;-7.8486,-10.4498,0;-8.4745,-6.1325,0;-10.9015,-4.369,0;-9.1789,-4.5502,0;-11.7754,-1.9237,0;3.0028,2.268,0;-1.732,-.0025,0;3.0028,-1.2636,0;.8927,-2.8597,0;-.0584,-3.1686,0;-9.538,-2.1589,0;-3.1196,-5.0737,0;-2.1685,-4.7647,0;2.6938,1.3169,0;-5.7962,.8637,0;.8675,-1.4978,0;.868,2.5138,0;-10.0218,-.2183,0;-3.5355,-7.0299,0;2.5869,-3.2198,0;-1.7526,-2.8084,0;-13.4562,-3.9032,0;-.8653,-.5013,0;-8.8186,-1.4643,0;-4.0707,-5.3826,0;2.0517,-1.5725,0;-1.2174,-4.4557,0;3.7858,.5023,0;-.4337,1.2545,0;-6.1784,-11.1282,0;-5.6693,-10.4276,0;-5.3172,-8.714,0;-5.9285,-8.9862,0;-8.2995,-7.5416,0;-8.9388,-7.4743,0;-9.6073,-6.9886,0;-9.8687,-6.4014,0;-9.3539,-3.1411,0;-8.7147,-3.2083,0;-12.0343,-5.2251,0;-12.2957,-4.6379,0;-4.9393,-7.2731,0;-4.8694,-7.9386,0;-5.6192,-5.4576,0;-5.3578,-6.0448,0;-8.0462,-3.6941,0;-7.7847,-4.2813,0;-10.7265,-5.7781,0;-11.3658,-5.7109,0;-6.927,-4.9046,0;-6.2877,-4.9718,0;-7.8477,1.7585,0;-7.3153,2.1194,0;-7.1231,-.5937,0;-7.701,-.3115,0;-6.4863,2.1779,0;-5.9082,1.8987,0;-5.7611,-.1768,0;-6.2941,-.5348,0;-7.2521,-8.3027,0;-8.2067,1.0147,0;-7.2088,-6.517,0;-9.7403,-5.748,0;-10.4447,-4.1657,0;-7.2896,-7.5581,0;-11.8314,-3.2961,0;-8.052,-9.993,0;-7.6453,-10.9066,0;-8.3054,-10.6531,0;-8.6779,-5.6757,0;-8.2712,-6.5893,0;-8.9313,-6.3359,0;-11.1954,-4.7735,0;-10.6076,-3.9646,0;-11.306,-4.0751,0;-9.4728,-4.9547,0;-8.885,-4.1457,0;-9.5834,-4.2563,0;-12.19,-2.2032,0;-11.3609,-1.6441,0;-12.055,-1.5091,0;2.5273,2.4225,0;3.4783,2.1135,0;3.1573,2.7435,0;-1.9814,-.4359,0;-2.1654,.2469,0;-1.4827,.4309,0;3.1573,-1.7391,0;3.4783,-1.1091,0;1.0472,-3.3352,0;.7382,-2.3841,0;-.2129,-2.6931,0;.0961,-3.6442,0;-9.8853,-1.7993,0;-9.1907,-2.5186,0;-2.9651,-5.5492,0;-3.2741,-4.5981,0;-2.323,-4.2892,0;-2.014,-5.2402,0;-5.2975,.899,0;-13.7358,-3.4887,0;
DuplicatesCHEMBL5185087_p0
mol2_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185087_p0.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185087_p0.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185087_p0.sdf