CompChem-Database: details for selected entry

CHEMBL5199628_p0 (2542607)

FormulaC37H40N4O3
MW588.75
InChIKeyYSLXWUFMIJCQAD-GLAYEKRENA-N
Entry_Date2023-10-01
Net_Charge0
Number_Atoms84
Number_Heavy_Atoms44
Number_Rings6
Number_Bonds89
Rotat_Bonds10
Unbranched_Chain3
Chiral_Centers0
ONatoms7
HB_Donor1
HB_Acceptor2
OpenEye_HB_Donors1
OpenEye_HB_Acceptors4
Lipinski_HB_Donors1
Lipinski_HB_Acceptors7
Lipinski_Violations2
XLogP30
XLogP5.88
logP6.6344
PSA65.12
MR187.568
ABS0.17
Solubilitymoderately
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-14.6519
PM7_Total_Energy_ev-6714.28727
PM7_Electronic_Energy_ev-71704.56062
PM7_Dipole_Debye8.2537
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-7.678
PM7_LUMO_Energy_ev-0.739
PM7_COSMO_Area_square_ang582.51
PM7_COSMO_Volue_cubic_ang746.31
PM7_Electron_Affinity_ev0.739
PM7_Ionization_Energy_ev7.678
PM7_Energy_Gap_ev6.939
PM7_Global_Hardness_ev3.4695
PM7_Global_Softness_ev0.2882259691598213
PM7_Chemical_Potential_ev-4.2085
PM7_Electronigativity_ev4.2085
PM7_Back_Donation_Energy_ev-0.867375
PM7_Electrophilicity_ev2.5524531272517654
OPENEYE_Name~{N}-[3-methyl-4-[1-(3-morpholinopropyl)-3,4-dihydro-2~{H}-1,5-benzodiazepine-5-carbonyl]phenyl]-2-phenyl-benzamide
SMILESc1ccc(cc1)c2ccccc2C(=O)Nc3ccc(c(c3)C)C(=O)N4c5ccccc5N(CCC4)CCCN6CCOCC6
Canonical_SMILESCc1cc(ccc1C(=O)N1CCCN(c2c1cccc2)CCCN1CCOCC1)NC(=O)c1ccccc1c1ccccc1
InChI1/C37H40N4O3/c1-28-27-30(38-36(42)33-14-6-5-13-32(33)29-11-3-2-4-12-29)17-18-31(28)37(43)41-22-10-21-40(34-15-7-8-16-35(34)41)20-9-19-39-23-25-44-26-24-39/h2-8,11-18,27H,9-10,19-26H2,1H3,(H,38,42)/f/h38H
InChI_3D1S/C37H40N4O3/c1-28-27-30(38-36(42)33-14-6-5-13-32(33)29-11-3-2-4-12-29)17-18-31(28)37(43)41-22-10-21-40(34-15-7-8-16-35(34)41)20-9-19-39-23-25-44-26-24-39/h2-8,11-18,27H,9-10,19-26H2,1H3,(H,38,42)
AuxInfo1/1/N:34,1,2,3,4,5,7,6,35,27,8,9,10,11,14,13,15,12,37,36,29,28,30,31,32,33,16,21,17,24,20,18,19,23,22,26,25,41,40,39,38,43,42,44/E:(3,4)(11,12)(23,24)(25,26)/F:m/E:m/rA:84cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;;d6;s2;d3;s4;s5;;s6;s7;d12;;d8s9;d10s17;d11s18;s12;s16d20;d13;d14s22;s15d16;s20;s19;;s27;s27;;;s30;s31;s21;;s35;s35;s22s25s28;s23s29s36;s30s31s37;s24s26;d25;d26;s32s33;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s34;s35;s35;s36;s36;s37;s37;s41;/rC:-5.3404,-1.7908,0;-6.0724,-2.4722,0;-4.3826,-2.0785,0;-4.996,-7.1119,0;-4.0408,-7.408,0;3.9567,-.5076,0;3.9596,.4979,0;-5.8443,-3.4511,0;-4.1545,-3.0574,0;-5.2229,-6.138,0;-3.305,-6.7231,0;-.588,-3.007,0;3.0837,-1.0052,0;3.0895,1.006,0;-1.3238,-3.6919,0;-.1417,-4.9619,0;-4.8842,-3.7487,0;-4.4871,-5.4531,0;-3.5244,-5.7422,0;.3672,-3.3031,0;.5941,-4.277,0;2.2192,-.5026,0;2.222,.5029,0;-1.1044,-4.6728,0;1.6481,-2.1108,0;-2.7924,-5.0609,0;;.436,-.9143,0;.4384,.9159,0;1.5959,5.7192,0;3.2864,5.3287,0;1.8221,6.6986,0;3.5126,6.3081,0;1.5505,-4.5689,0;1.8791,3.0905,0;1.654,2.1161,0;2.1041,4.0648,0;1.4241,-1.1362,0;1.429,1.1418,0;2.3292,5.0392,0;-1.8364,-5.3541,0;2.6042,-2.404,0;-3.0165,-4.0863,0;2.7816,6.998,0;-5.4539,-1.3038,0;-6.5506,-2.3263,0;-4.0182,-1.7362,0;-5.362,-7.4526,0;-3.9295,-7.8954,0;4.3887,-.7594,0;4.3936,.7462,0;-6.2103,-3.7918,0;-3.6757,-3.2012,0;-5.7011,-5.992,0;-2.8274,-6.8711,0;-.6994,-2.5196,0;3.0816,-1.5052,0;3.0903,1.506,0;-1.8014,-3.5439,0;-.0283,-5.4489,0;-.3915,-.3111,0;-.391,.3116,0;.4365,-1.4143,0;-.0516,-1.0249,0;-.0492,1.0264,0;.4381,1.4159,0;1.3244,5.2993,0;1.1355,5.9141,0;3.7857,5.302,0;3.3463,4.8323,0;1.3228,6.7238,0;1.7593,7.1946,0;3.7866,6.7263,0;3.9725,6.1118,0;1.4046,-5.0471,0;1.6964,-4.0907,0;2.0287,-4.7148,0;1.3919,3.203,0;2.3663,2.978,0;2.1412,2.0036,0;1.1669,2.2287,0;1.617,4.1774,0;2.5913,3.9523,0;-1.7244,-5.8414,0;
DuplicatesCHEMBL5199628_p0
mol2_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199628_p0.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199628_p0.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199628_p0.sdf