CHEMBL5199628_p7 (2542608) |
Formula | C37H41N4O3 |
MW | 589.76 |
InChIKey | YSLXWUFMIJCQAD-VEXPXZNYNA-O |
Entry_Date | 2023-10-01 |
Net_Charge | 1 |
Number_Atoms | 85 |
Number_Heavy_Atoms | 44 |
Number_Rings | 6 |
Number_Bonds | 90 |
Rotat_Bonds | 10 |
Unbranched_Chain | 3 |
Chiral_Centers | 0 |
ONatoms | 7 |
HB_Donor | 2 |
HB_Acceptor | 2 |
OpenEye_HB_Donors | 2 |
OpenEye_HB_Acceptors | 3 |
Lipinski_HB_Donors | 2 |
Lipinski_HB_Acceptors | 7 |
Lipinski_Violations | 2 |
XLogP3 | 0 |
XLogP | 5.88 |
logP | 6.8486 |
PSA | 66.32 |
MR | 188.53 |
ABS | 0.17 |
Solubility | moderately |
Aggregator | Pass |
PM7_Heat_of_Formation_kcal_per_mol | 114.06108 |
PM7_Total_Energy_ev | -6721.73365 |
PM7_Electronic_Energy_ev | -76055.218 |
PM7_Dipole_Debye | 23.00613 |
PM7_Point_Group | C1 |
PM7_HOMO_Energy_ev | -10.747 |
PM7_LUMO_Energy_ev | -3.609 |
PM7_COSMO_Area_square_ang | 547.21 |
PM7_COSMO_Volue_cubic_ang | 746.21 |
PM7_Electron_Affinity_ev | 3.609 |
PM7_Ionization_Energy_ev | 10.747 |
PM7_Energy_Gap_ev | 7.138 |
PM7_Global_Hardness_ev | 3.569 |
PM7_Global_Softness_ev | 0.2801905295601009 |
PM7_Chemical_Potential_ev | -7.178 |
PM7_Electronigativity_ev | 7.178 |
PM7_Back_Donation_Energy_ev | -0.89225 |
PM7_Electrophilicity_ev | 7.218224152423648 |
OPENEYE_Name | ~{N}-[3-methyl-4-[(1~{S})-1-(3-morpholin-4-ium-4-ylpropyl)-3,4-dihydro-2~{H}-1,5-benzodiazepine-5-carbonyl]phenyl]-2-phenyl-benzamide |
SMILES | c1ccc(cc1)c2ccccc2C(=O)Nc3ccc(c(c3)C)C(=O)N4c5ccccc5N(CCC4)CCC[NH+]6CCOCC6 |
Canonical_SMILES | Cc1cc(ccc1C(=O)N1CCCN(c2c1cccc2)CCC[NH+]1CCOCC1)NC(=O)c1ccccc1c1ccccc1 |
InChI | 1/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)/p+1/fC37H41N4O3/h38-39H/q+1 |
InChI_3D | 1S/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)/p+1 |
AuxInfo | 1/1/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:85cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+NOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s40;/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;2.3724,6.7621,0;3.4177,5.3773,0;3.1746,7.3677,0;4.22,5.983,0;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;2.498,5.77,0;-1.8364,-5.3541,0;2.6042,-2.404,0;-3.0165,-4.0863,0;4.1025,6.9812,0;-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;1.8946,6.6145,0;2.1445,7.2071,0;3.7834,5.0363,0;3.1449,4.9583,0;2.808,7.7077,0;3.4449,7.7883,0;4.6986,6.1277,0;4.4465,5.5372,0;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;1.9986,5.7952,0; |
Duplicates | CHEMBL5199628_p7 |
mol2_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199628_p7.mol2 |
pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199628_p7.pdbqt |
sdf_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199628_p7.sdf |