CHEMBL5199630_p7 (2542610) |
Formula | C24H38N5O6 |
MW | 492.59 |
InChIKey | XDPZIFKCURPXCJ-ONCAROMINA-O |
Entry_Date | 2023-10-01 |
Net_Charge | 1 |
Number_Atoms | 73 |
Number_Heavy_Atoms | 35 |
Number_Rings | 2 |
Number_Bonds | 74 |
Rotat_Bonds | 19 |
Unbranched_Chain | 5 |
Chiral_Centers | 4 |
ONatoms | 11 |
HB_Donor | 7 |
HB_Acceptor | 5 |
OpenEye_HB_Donors | 9 |
OpenEye_HB_Acceptors | 6 |
Lipinski_HB_Donors | 7 |
Lipinski_HB_Acceptors | 11 |
Lipinski_Violations | 2 |
XLogP3 | 0 |
XLogP | -0.64 |
logP | -0.3749 |
PSA | 183.38 |
MR | 131.749 |
ABS | 0.17 |
Solubility | very |
Aggregator | Pass |
PM7_Heat_of_Formation_kcal_per_mol | -93.47749 |
PM7_Total_Energy_ev | -6157.84485 |
PM7_Electronic_Energy_ev | -60352.49259 |
PM7_Dipole_Debye | 18.68752 |
PM7_Point_Group | C1 |
PM7_HOMO_Energy_ev | -10.067 |
PM7_LUMO_Energy_ev | -3.566 |
PM7_COSMO_Area_square_ang | 495.18 |
PM7_COSMO_Volue_cubic_ang | 613.57 |
PM7_Electron_Affinity_ev | 3.566 |
PM7_Ionization_Energy_ev | 10.067 |
PM7_Energy_Gap_ev | 6.501 |
PM7_Global_Hardness_ev | 3.2505 |
PM7_Global_Softness_ev | 0.3076449776957391 |
PM7_Chemical_Potential_ev | -6.8165 |
PM7_Electronigativity_ev | 6.8165 |
PM7_Back_Donation_Energy_ev | -0.812625 |
PM7_Electrophilicity_ev | 7.147311528995539 |
OPENEYE_Name | [(2~{R},3~{S})-2-amino-3-hydroxy-4-[[(1~{S})-1-[[(1~{S})-1-(1~{H}-indol-3-ylmethyl)-2-methoxy-2-oxo-ethyl]carbamoyl]-3-methyl-butyl]amino]-4-oxo-butyl]-(2-hydroxyethyl)ammonium |
SMILES | c1ccc2c(c1)c(c[nH]2)CC(C(=O)OC)NC(=O)C(CC(C)C)NC(=O)C(C(C[NH2+]CCO)N)O |
Canonical_SMILES | OCC[NH2+]C[C@H]([C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)OC)Cc1c[nH]c2c1cccc2)CC(C)C)O)N |
InChI | 1/C24H37N5O6/c1-14(2)10-19(28-23(33)21(31)17(25)13-26-8-9-30)22(32)29-20(24(34)35-3)11-15-12-27-18-7-5-4-6-16(15)18/h4-7,12,14,17,19-21,26-27,30-31H,8-11,13,25H2,1-3H3,(H,28,33)(H,29,32)/p+1/fC24H38N5O6/h26,28-29H/q+1 |
InChI_3D | 1S/C24H37N5O6/c1-14(2)10-19(28-23(33)21(31)17(25)13-26-8-9-30)22(32)29-20(24(34)35-3)11-15-12-27-18-7-5-4-6-16(15)18/h4-7,12,14,17,19-21,26-27,30-31H,8-11,13,25H2,1-3H3,(H,28,33)(H,29,32)/p+1/t17-,19+,20+,21+/m1/s1 |
AuxInfo | 1/1/N:12,13,14,1,2,3,4,17,19,16,15,5,18,23,7,6,24,8,20,22,21,9,10,11,26,29,25,27,28,33,34,30,31,32,35/E:(1,2)/F:m/E:m/rA:73cCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+OOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d5s6;d4s6;;;;;;;s7;;;;s17;s9s16;s10;s11s15;s12s13s16;s18s21;s5s8;s24;s10s20;s9s22;s17s18;d9;d10;d11;s19;s21;s11s14;s1;s2;s3;s4;s5;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s22;s23;s24;s25;s26;s26;s27;s28;s29;s33;s34;s29;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;3.2858,.5023,0;1.736,-.0012,0;2.6938,-.3125,0;1.736,1.0058,0;2.1527,-3.5018,0;1.2485,-4.7061,0;3.6207,-3.1657,0;3.7129,-6.2524,0;5.1252,-6.1784,0;5.268,-2.6306,0;3.0028,-1.2636,0;3.6389,-4.8401,0;-2.3931,-2.7725,0;-.9069,-4.1108,0;-3.1362,-2.1033,0;2.8958,-4.1709,0;.5793,-5.4492,0;3.3117,-2.2146,0;4.382,-5.5093,0;-.1638,-4.78,0;2.6938,1.3169,0;-.8329,-5.5231,0;2.2267,-4.914,0;2.3607,-2.5236,0;-1.65,-3.4417,0;1.2016,-3.8107,0;.9395,-3.755,0;2.9515,-3.9088,0;-3.8793,-1.4342,0;1.3225,-6.1183,0;4.5988,-3.3737,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;3.7858,.5023,0;3.3413,-5.9178,0;4.0844,-6.5869,0;3.3783,-6.6239,0;4.7906,-6.55,0;5.4597,-5.8069,0;5.4967,-6.513,0;4.8965,-2.296,0;5.6396,-2.9651,0;5.6026,-2.259,0;3.4783,-1.1091,0;2.5272,-1.4181,0;3.3043,-5.2116,0;3.9735,-4.4685,0;-2.7277,-3.1441,0;-2.0585,-2.401,0;-.5723,-3.7393,0;-1.2415,-4.4824,0;-2.8016,-1.7318,0;-3.4708,-2.4749,0;3.2304,-3.7994,0;.2448,-5.8207,0;3.7873,-2.0602,0;4.7166,-5.1377,0;.1708,-4.4085,0;2.8483,1.7924,0;-1.322,-5.4191,0;-.6784,-5.9987,0;2.3811,-5.3896,0;1.9891,-2.189,0;-1.9846,-3.8132,0;-3.7753,-.9451,0;1.2185,-6.6074,0;-1.3154,-3.0701,0; |
Duplicates | CHEMBL5199630_p7 |
mol2_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199630_p7.mol2 |
pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199630_p7.pdbqt |
sdf_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199630_p7.sdf |