CompChem-Database: details for selected entry

CHEMBL5197756_p7 (2540649)

FormulaC53H73N8O4
MW886.21
InChIKeyVKVAXJYSVRIXBS-URMGEFOBNA-O
Entry_Date2023-09-01
Net_Charge1
Number_Atoms138
Number_Heavy_Atoms65
Number_Rings9
Number_Bonds146
Rotat_Bonds24
Unbranched_Chain13
Chiral_Centers0
ONatoms12
HB_Donor4
HB_Acceptor5
OpenEye_HB_Donors4
OpenEye_HB_Acceptors5
Lipinski_HB_Donors4
Lipinski_HB_Acceptors12
Lipinski_Violations3
XLogP30
XLogP9.21
logP10.6895
PSA134.92
MR272.133
ABS0.17
Solubilitymoderately
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol23.84404
PM7_Total_Energy_ev-10161.14921
PM7_Electronic_Energy_ev-134641.2256
PM7_Dipole_Debye23.32756
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-10.516
PM7_LUMO_Energy_ev-2.993
PM7_COSMO_Area_square_ang857.91
PM7_COSMO_Volue_cubic_ang1142.03
PM7_Electron_Affinity_ev2.993
PM7_Ionization_Energy_ev10.516
PM7_Energy_Gap_ev7.523
PM7_Global_Hardness_ev3.7615
PM7_Global_Softness_ev0.2658513890735079
PM7_Chemical_Potential_ev-6.7545
PM7_Electronigativity_ev6.7545
PM7_Back_Donation_Energy_ev-0.940375
PM7_Electrophilicity_ev6.064504885019274
OPENEYE_Name~{N}-[4-[2-[4-[4-[12-[[2-(1-adamantyl)acetyl]amino]dodecyl]piperazin-4-ium-1-yl]-2-methoxy-anilino]-5-methyl-7-oxo-pyrido[2,3-d]pyrimidin-8-yl]phenyl]cyclopropanecarboxamide
SMILESc1cc(ccc1n2c3c(cnc(n3)Nc4ccc(cc4OC)N5CC[NH+](CC5)CCCCCCCCCCCCNC(=O)CC67CC8CC(C6)CC(C8)C7)c(cc2=O)C)NC(=O)C9CC9
Canonical_SMILESCOc1cc(ccc1Nc1ncc2c(n1)n(c1ccc(cc1)NC(=O)C1CC1)c(=O)cc2C)N1CC[NH+](CC1)CCCCCCCCCCCCNC(=O)C[C@]12C[C@H]3C[C@@H](C2)C[C@@H](C1)C3
InChI1/C53H72N8O4/c1-37-27-49(63)61(43-17-15-42(16-18-43)56-51(64)41-13-14-41)50-45(37)36-55-52(58-50)57-46-20-19-44(31-47(46)65-2)60-25-23-59(24-26-60)22-12-10-8-6-4-3-5-7-9-11-21-54-48(62)35-53-32-38-28-39(33-53)30-40(29-38)34-53/h15-20,27,31,36,38-41H,3-14,21-26,28-30,32-35H2,1-2H3,(H,54,62)(H,56,64)(H,55,57,58)/p+1/fC53H73N8O4/h54,56-57,59H/q+1
InChI_3D1S/C53H72N8O4/c1-37-27-49(63)61(43-17-15-42(16-18-43)56-51(64)41-13-14-41)50-45(37)36-55-52(58-50)57-46-20-19-44(31-47(46)65-2)60-25-23-59(24-26-60)22-12-10-8-6-4-3-5-7-9-11-21-54-48(62)35-53-32-38-28-39(33-53)30-40(29-38)34-53/h15-20,27,31,36,38-41H,3-14,21-26,28-30,32-35H2,1-2H3,(H,54,62)(H,56,64)(H,55,57,58)/p+1/t38-,39+,40-,53-
AuxInfo1/1/N:39,40,43,42,45,44,47,46,49,48,51,50,22,23,4,5,1,2,3,6,53,52,32,33,30,31,17,24,25,26,7,27,28,29,41,8,18,35,36,37,34,12,10,11,9,13,14,21,19,15,20,16,38,61,54,60,59,55,58,57,56,64,62,63,65/E:(13,14)(15,16)(17,18)(23,24)(25,26)(28,29,30)(32,33,34)(38,39,40)/F:m/E:m/rA:138nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+NNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;;;d8;s1d2;s3d7;s4d5;s6;s7d13;s9;;;s9d17;s17;;;;s22;;;;;;;;;s30;s31;s20s22s23;s24s25s27;s24s26s28;s25s26s29;s27s28s29;s18;;s21s38;;s42;s42;s43;s44;s45;s46;s47;s48;s49;s50;s51;s8d16;d15s16;s10s15s19;s11s30s31;s32s33s52;s13s16;s12s20;s21s53;d19;d20;d21;s14s40;s1;s2;s3;s4;s5;s6;s7;s8;s17;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s35;s36;s37;s39;s39;s39;s40;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;s59;s60;s61;s58;/rC:-.0038,-2.7487,0;-1.7388,-2.7485,0;-3.4645,-3.0022,0;-.0039,-3.7539,0;-1.7389,-3.7537,0;-3.466,-2.0022,0;-5.1996,-3.0098,0;-2.6069,1.5113,0;-1.739,1.0035,0;-.8712,-2.2511,0;-4.3269,-3.5085,0;-.8714,-4.2615,0;-4.3387,-1.5034,0;-5.2099,-2.0047,0;-1.7377,-.0022,0;-3.4748,-.0022,0;-.0013,1.0057,0;-.8736,1.5102,0;;-.0056,-5.7616,0;-14.0921,-16.9163,0;.9808,-6.9364,0;.3382,-7.7026,0;-15.535,-21.3605,0;-17.1454,-20.0767,0;-16.5077,-19.7596,0;-15.3923,-19.5917,0;-14.8749,-19.3326,0;-16.3811,-18.1055,0;-5.1856,-5.0112,0;-3.4508,-5.0011,0;-5.1797,-6.0163,0;-3.4449,-6.0062,0;-.0057,-6.7616,0;-16.1378,-20.436,0;-15.576,-20.1229,0;-17.0888,-18.9238,0;-15.3717,-18.4534,0;-.8763,2.5102,0;-6.942,-2.0122,0;-14.7319,-17.6849,0;-8.628,-11.7064,0;-9.2678,-12.4749,0;-7.9882,-10.9378,0;-9.9076,-13.2434,0;-7.3484,-10.1693,0;-10.5474,-14.012,0;-6.7086,-9.4007,0;-11.1872,-14.7805,0;-6.0688,-8.6322,0;-11.827,-15.5491,0;-5.429,-7.8636,0;-12.4668,-16.3176,0;-3.4748,1.0035,0;-2.6069,-.5,0;-.871,-.5011,0;-4.3211,-4.5085,0;-4.3094,-6.5187,0;-4.3401,-.5034,0;-.8716,-5.2615,0;-13.1066,-17.0862,0;.866,-.5001,0;.8605,-5.2617,0;-14.4378,-15.978,0;-6.0781,-1.5085,0;.4289,-2.4981,0;-2.1714,-2.4978,0;-3.0304,-3.2504,0;.4298,-4.0027,0;-2.1727,-4.0024,0;-3.0337,-1.751,0;-5.6308,-3.2629,0;-2.6069,2.0113,0;.4316,1.2558,0;1.4138,-7.1865,0;1.152,-6.4666,0;-.0946,-7.953,0;.6598,-8.0854,0;-15.838,-21.7582,0;-15.0587,-21.5125,0;-17.64,-20.0035,0;-17.2666,-20.5618,0;-16.9881,-19.8983,0;-16.5304,-20.2591,0;-15.1271,-20.0157,0;-14.9105,-19.4582,0;-14.5397,-19.7036,0;-14.4693,-19.0403,0;-16.1595,-17.6572,0;-16.7976,-17.8289,0;-5.3584,-4.542,0;-5.6775,-5.1004,0;-2.9578,-5.0846,0;-3.2834,-4.5299,0;-5.6725,-5.9314,0;-5.3498,-6.4864,0;-3.2694,-6.4743,0;-2.9532,-5.9155,0;-.4981,-6.8487,0;-16.4474,-20.8286,0;-15.1057,-20.2926,0;-17.5529,-18.7379,0;-1.3763,2.5089,0;-.3763,2.5115,0;-.8776,3.0102,0;-6.6901,-2.4442,0;-7.1939,-1.5803,0;-7.3739,-2.2641,0;-15.1162,-17.365,0;-14.3476,-18.0048,0;-8.2437,-12.0263,0;-9.0123,-11.3865,0;-9.6521,-12.155,0;-8.8835,-12.7948,0;-7.6039,-11.2577,0;-8.3725,-10.6179,0;-10.2919,-12.9235,0;-9.5233,-13.5633,0;-6.9641,-10.4892,0;-7.7327,-9.8494,0;-10.9317,-13.6921,0;-10.1631,-14.3319,0;-6.3243,-9.7206,0;-7.0929,-9.0808,0;-11.5715,-14.4606,0;-10.8029,-15.1004,0;-5.6846,-8.9521,0;-6.4531,-8.3123,0;-12.2113,-15.2292,0;-11.4427,-15.869,0;-5.0448,-8.1835,0;-5.8133,-7.5437,0;-12.8511,-15.9977,0;-12.0825,-16.6375,0;-4.7735,-.254,0;-1.3046,-5.5114,0;-12.9338,-17.5553,0;-3.985,-6.8992,0;
DuplicatesCHEMBL5197756_p7
mol2_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197756_p7.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197756_p7.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197756_p7.sdf