CompChem-Database: details for selected entry

CHEMBL5192226_p7 (2534600)

FormulaC53H79N4O10
MW932.23
InChIKeyOZGUWXOQYXLARI-ABJGMPFPNA-O
Entry_Date2023-09-01
Net_Charge1
Number_Atoms146
Number_Heavy_Atoms67
Number_Rings7
Number_Bonds152
Rotat_Bonds21
Unbranched_Chain3
Chiral_Centers11
ONatoms14
HB_Donor3
HB_Acceptor7
OpenEye_HB_Donors3
OpenEye_HB_Acceptors7
Lipinski_HB_Donors3
Lipinski_HB_Acceptors14
Lipinski_Violations3
XLogP30
XLogP7.51
logP6.7832
PSA174.98
MR258.275
ABS0.17
Solubilitypoorly
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-281.02279
PM7_Total_Energy_ev-11268.47487
PM7_Electronic_Energy_ev-175252.01687
PM7_Dipole_Debye24.10578
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-11.264
PM7_LUMO_Energy_ev-3.647
PM7_COSMO_Area_square_ang770.75
PM7_COSMO_Volue_cubic_ang1193.43
PM7_Electron_Affinity_ev3.647
PM7_Ionization_Energy_ev11.264
PM7_Energy_Gap_ev7.617
PM7_Global_Hardness_ev3.8085
PM7_Global_Softness_ev0.2625705658395694
PM7_Chemical_Potential_ev-7.4555
PM7_Electronigativity_ev7.4555
PM7_Back_Donation_Energy_ev-0.952125
PM7_Electrophilicity_ev7.297424215570435
OPENEYE_Name3-[[(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-8-[[4-[(5-methoxy-1-methyl-4,7-dioxo-indol-3-yl)methoxy]-4-oxo-butanoyl]oxymethyl]-5~{a},5~{b},8,11~{a}-tetramethyl-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]-(ethylcarbamoyl)amino]propyl-dimethyl-ammonium
SMILESc1c(c2c(n1C)C(=O)C=C(C2=O)OC)COC(=O)CCC(=O)OCC3(C4CCC5(C(C4(CCC3O)C)CCC6C5(CCC7(C6C(CC7)C(=C)C)C(=O)N(C(=O)NCC)CCC[NH+](C)C)C)C)C
Canonical_SMILESCCNC(=O)N(C(=O)[C@@]12CC[C@H]([C@@H]2[C@@H]2[C@](CC1)(C)[C@]1(C)CC[C@@H]3[C@]([C@H]1CC2)(C)CC[C@@H]([C@@]3(C)COC(=O)CCC(=O)OCc1cn(c2c1C(=O)C(=CC2=O)OC)C)O)C(=C)C)CCC[NH+](C)C
InChI1/C53H78N4O10/c1-12-54-48(64)57(27-13-26-55(8)9)47(63)53-23-18-34(32(2)3)44(53)35-14-15-39-49(4)21-20-40(59)50(5,38(49)19-22-52(39,7)51(35,6)24-25-53)31-67-42(61)17-16-41(60)66-30-33-29-56(10)45-36(58)28-37(65-11)46(62)43(33)45/h28-29,34-35,38-40,44,59H,2,12-27,30-31H2,1,3-11H3,(H,54,64)/p+1/fC53H79N4O10/h54-55H/q+1
InChI_3D1S/C53H78N4O10/c1-12-54-48(64)57(27-13-26-55(8)9)47(63)53-23-18-34(32(2)3)44(53)35-14-15-39-49(4)21-20-40(59)50(5,38(49)19-22-52(39,7)51(35,6)24-25-53)31-67-42(61)17-16-41(60)66-30-33-29-56(10)45-36(58)28-37(65-11)46(62)43(33)45/h28-29,34-35,38-40,44,59H,2,12-27,30-31H2,1,3-11H3,(H,54,64)/p+1/t34-,35+,38+,39+,40-,44+,49-,50-,51+,52+,53-/m0/s1
AuxInfo1/1/N:41,9,36,38,40,37,39,43,44,42,45,51,50,16,17,47,48,15,18,19,23,22,20,24,21,53,52,5,1,46,49,10,3,25,26,7,8,28,27,30,12,13,2,29,4,6,11,14,33,35,32,34,31,55,57,54,56,59,64,61,62,58,60,63,65,66,67/E:(8,9)/F:m/E:m/rA:146cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+OOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1s2;d2;;s2;s4s5;d5s6;;d9;;;;;;;s16;;;s15;;s18;s19;s21;s10s15;s16;s17;s18;s25s26;s19;s11s20s21s29;s24s26;s23s27s28;s22s27s32;s28s30;s10;s32;s33;s34;s35;;;;;;s3;s12;s13s47;s35;;s41;s50;s50;s1s4s42;s14s51;s11s14s52;s43s44s53;d6;d7;d11;d12;d13;d14;s30;s8s45;s12s46;s13s49;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;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;s44;s45;s45;s45;s46;s46;s47;s47;s48;s48;s49;s49;s50;s50;s51;s51;s52;s52;s53;s53;s55;s64;s57;/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;;8.539,6.9283,0;9.0084,6.0454,0;5.0066,3.9002,0;4.5216,-3.1359,0;6.7327,-3.469,0;5.2477,5.6154,0;7.293,5.177,0;9.2078,2.7037,0;9.6772,1.8208,0;8.0873,-.7233,0;11.0855,-.8282,0;6.464,4.6179,0;6.2096,2.8086,0;7.6179,.1597,0;10.616,.0548,0;6.679,1.9256,0;8.081,4.5613,0;8.2084,2.7387,0;9.1472,.9727,0;9.0867,-.7583,0;7.7389,3.6216,0;10.5555,-1.6762,0;6.7396,3.6566,0;7.6784,1.8907,0;9.6167,.0898,0;8.1478,1.0077,0;9.5561,-1.6412,0;10.0078,6.0104,0;8.6778,1.8557,0;8.6173,.1247,0;6.3989,1.0688,0;9.7996,-3.3742,0;6.1046,8.1186,0;3.0028,2.268,0;.8102,6.3746,0;-.3193,5.5235,0;-.8639,-1.5013,0;3.2345,-1.9769,0;4.8306,-4.087,0;5.7816,-3.778,0;7.8918,-2.1819,0;2.6515,5.1059,0;5.4889,7.3306,0;3.6418,4.9667,0;1.6613,5.2451,0;2.6938,1.3169,0;4.8732,6.5426,0;4.632,4.8274,0;.671,5.3843,0;.8675,-1.4978,0;.868,2.5138,0;4.3909,3.1122,0;5.1908,-2.3928,0;7.4758,-4.1382,0;6.238,5.4762,0;12.1781,-2.3318,0;-.8653,-.5013,0;3.5435,-2.9279,0;6.9407,-2.4909,0;3.7858,.5023,0;-.4337,1.2545,0;8.804,7.3523,0;8.0393,6.9458,0;6.9717,5.5601,0;7.6404,5.5367,0;9.1382,3.1989,0;9.6833,2.8582,0;10.0712,2.1286,0;10.0487,1.4862,0;8.1569,-1.2185,0;7.6118,-.8778,0;11.4795,-.5203,0;11.457,-1.1627,0;6.0004,4.4306,0;6.2293,5.0594,0;5.8156,2.5008,0;5.838,3.1432,0;7.2239,-.1482,0;7.2463,.4942,0;10.5465,.5499,0;11.0916,.2093,0;6.7486,1.4305,0;6.2035,1.7711,0;8.5304,4.3421,0;7.7087,2.7561,0;9.6469,.9553,0;9.5864,-.7757,0;8.2377,3.6565,0;10.4515,-2.1652,0;9.9904,5.5107,0;10.0253,6.5101,0;10.5075,5.9929,0;8.6953,2.3554,0;8.6603,1.356,0;9.1775,1.8382,0;8.5998,-.375,0;8.6347,.6244,0;8.1176,.1422,0;6.3814,.5691,0;6.4164,1.5685,0;5.8992,1.0863,0;10.2947,-3.3047,0;9.3045,-3.4438,0;9.8692,-3.8693,0;6.4986,7.8107,0;5.7106,8.4264,0;6.4124,8.5126,0;2.5273,2.4225,0;3.4783,2.1135,0;3.1573,2.7435,0;1.3053,6.305,0;.3151,6.4442,0;.8798,6.8697,0;-.2497,6.0187,0;-.3889,5.0284,0;-.8144,5.5931,0;-1.3639,-1.502,0;-.3639,-1.5005,0;-.8631,-2.0012,0;3.71,-1.8224,0;2.759,-2.1314,0;4.9851,-4.5625,0;4.355,-4.2415,0;5.9361,-4.2535,0;5.6272,-3.3025,0;7.7373,-1.7064,0;8.0462,-2.6575,0;2.7211,5.601,0;2.5819,4.6107,0;5.0949,7.6384,0;5.8829,7.0227,0;3.5722,4.4715,0;3.7114,5.4618,0;1.7309,5.7402,0;1.5916,4.75,0;4.378,6.6122,0;12.2476,-2.827,0;.6014,4.8892,0;
DuplicatesCHEMBL5192226_p7
mol2_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192226_p7.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192226_p7.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192226_p7.sdf