CHEMBL5199877_p7 (2542872) |
Formula | C35H49N6O6 |
MW | 649.81 |
InChIKey | DUVYXNLKUDAJRP-YFBFDJMGNA-O |
Entry_Date | 2023-10-01 |
Net_Charge | 1 |
Number_Atoms | 97 |
Number_Heavy_Atoms | 47 |
Number_Rings | 4 |
Number_Bonds | 100 |
Rotat_Bonds | 20 |
Unbranched_Chain | 1 |
Chiral_Centers | 6 |
ONatoms | 12 |
HB_Donor | 7 |
HB_Acceptor | 6 |
OpenEye_HB_Donors | 9 |
OpenEye_HB_Acceptors | 6 |
Lipinski_HB_Donors | 6 |
Lipinski_HB_Acceptors | 12 |
Lipinski_Violations | 3 |
XLogP3 | 0 |
XLogP | 0.32 |
logP | 0.8909 |
PSA | 196.08 |
MR | 185.75 |
ABS | 0.17 |
Solubility | soluble |
Aggregator | Pass |
PM7_Heat_of_Formation_kcal_per_mol | -95.03068 |
PM7_Total_Energy_ev | -7844.54479 |
PM7_Electronic_Energy_ev | -97881.9804 |
PM7_Dipole_Debye | 12.75961 |
PM7_Point_Group | C1 |
PM7_HOMO_Energy_ev | -10.158 |
PM7_LUMO_Energy_ev | -3.023 |
PM7_COSMO_Area_square_ang | 573.98 |
PM7_COSMO_Volue_cubic_ang | 801.09 |
PM7_Electron_Affinity_ev | 3.023 |
PM7_Ionization_Energy_ev | 10.158 |
PM7_Energy_Gap_ev | 7.135 |
PM7_Global_Hardness_ev | 3.5675 |
PM7_Global_Softness_ev | 0.2803083391730904 |
PM7_Chemical_Potential_ev | -6.5905 |
PM7_Electronigativity_ev | 6.5905 |
PM7_Back_Donation_Energy_ev | -0.891875 |
PM7_Electrophilicity_ev | 6.0875529432375615 |
OPENEYE_Name | (2~{S})-2-[[(2~{S})-1-[(2~{S})-2-[[(1~{S},2~{S})-2-[[(2~{S})-2-azaniumyl-3-methyl-butanoyl]amino]-1-hydroxy-3-methyl-butyl]ammonio]-3-phenyl-propanoyl]pyrrolidine-2-carbonyl]amino]-3-(1~{H}-indol-3-yl)propanoate |
SMILES | c1ccc(cc1)CC(C(=O)N2CCCC2C(=O)NC(C(=O)[O-])Cc3c[nH]c4c3cccc4)[NH2+]C(C(C(C)C)NC(=O)C(C(C)C)[NH3+])O |
Canonical_SMILES | OC(=O)[C@H](Cc1c[nH]c2c1cccc2)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]([NH2+][C@H]([C@H](C(C)C)NC(=O)[C@H](C(C)C)[NH3+])O)Cc1ccccc1 |
InChI | 1/C35H48N6O6/c1-20(2)29(36)32(43)40-30(21(3)4)33(44)38-26(17-22-11-6-5-7-12-22)34(45)41-16-10-15-28(41)31(42)39-27(35(46)47)18-23-19-37-25-14-9-8-13-24(23)25/h5-9,11-14,19-21,26-30,33,37-38,44H,10,15-18,36H2,1-4H3,(H,39,42)(H,40,43)(H,46,47)/p+1/fC35H49N6O6/h36,38-40H/q+1 |
InChI_3D | 1S/C35H48N6O6/c1-20(2)29(36)32(43)40-30(21(3)4)33(44)38-26(17-22-11-6-5-7-12-22)34(45)41-16-10-15-28(41)31(42)39-27(35(46)47)18-23-19-37-25-14-9-8-13-24(23)25/h5-9,11-14,19-21,26-30,33,37-38,44H,10,15-18,36H2,1-4H3,(H,39,42)(H,40,43)(H,46,47)/p+2/t26-,27-,28-,29-,30-,33-/m0/s1 |
AuxInfo | 1/1/N:23,24,25,26,1,3,4,2,5,19,7,8,6,9,20,21,27,28,10,32,33,12,13,11,14,29,31,22,30,34,15,17,35,16,18,38,36,41,39,40,37,42,44,47,43,45,46/E:(1,2)(3,4)(6,7)(11,12)(46,47)/F:m/E:m/rA:96cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+NNN+OOOOO-OHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;;d6;d7s8;d10s11;d9s11;;;;;;s19;s19;s15s20;;;;;s12;s13;s16s27;s17;s18s28;s23s24s30;s25s26;s33;s34;s10s14;s16s21s22;s30;s15s31;s17s34;s29s35;d15;d16;d17;d18;s18;s35;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;s19;s20;s20;s21;s21;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s29;s30;s31;s32;s33;s34;s35;s36;s38;s38;s39;s40;s41;s47;s38;s41;/rC:4.7941,-6.9264,0;;5.7722,-7.1346,0;4.4799,-5.977,0;0,1.0058,0;.868,-.4978,0;6.4429,-6.3859,0;5.1506,-5.2283,0;.868,1.5138,0;3.2858,.5023,0;1.736,-.0012,0;6.1355,-5.4289,0;2.6938,-.3125,0;1.736,1.0058,0;5.2409,-2.1136,0;6.7252,-3.272,0;9.3487,-7.6361,0;4.9049,-.6456,0;7.8938,-.1537,0;6.914,.0535,0;7.9967,-1.1484,0;6.412,-.8132,0;8.7591,-9.793,0;10.1712,-9.7154,0;11.1166,-5.8633,0;11.1942,-7.2754,0;6.8028,-4.6841,0;3.0028,-1.2636,0;7.47,-3.9392,0;8.6815,-8.3809,0;3.9538,-.9546,0;9.4263,-9.0481,0;10.4494,-6.6082,0;9.7045,-5.941,0;8.9597,-5.2737,0;2.6938,1.3169,0;7.0847,-1.5593,0;7.9367,-7.7137,0;4.2628,-1.9057,0;9.0373,-6.6858,0;8.2149,-4.6065,0;5.5499,-3.0647,0;5.7749,-3.5834,0;10.3274,-7.8415,0;5.648,-1.3148,0;5.1129,.3325,0;9.6269,-4.5289,0;4.4605,-7.2988,0;-.4327,-.2506,0;5.9273,-7.61,0;3.9904,-5.875,0;-.4337,1.2545,0;.8677,-.9978,0;6.932,-6.4901,0;4.9935,-4.7536,0;.868,2.0138,0;3.7858,.5023,0;7.946,.3435,0;8.3938,-.1541,0;6.4573,.2571,0;7.0684,.5291,0;8.4858,-1.0442,0;8.1524,-1.6235,0;6.0077,-.519,0;8.3867,-9.4594,0;9.1315,-10.1266,0;8.4255,-10.1654,0;9.8376,-10.0878,0;10.5048,-9.343,0;10.5436,-10.049,0;10.7442,-5.5297,0;11.4891,-6.197,0;11.4502,-5.4909,0;11.5279,-6.903,0;10.8606,-7.6479,0;11.5667,-7.609,0;7.1752,-5.0177,0;6.4304,-4.3505,0;2.5272,-1.4181,0;3.1573,-1.7391,0;7.8036,-3.5668,0;8.3479,-8.7533,0;3.7994,-.4791,0;9.76,-8.6757,0;10.1158,-6.9806,0;10.0382,-5.5685,0;8.6261,-5.6461,0;2.8483,1.7924,0;8.2703,-7.3412,0;7.603,-8.0861,0;3.9282,-2.2772,0;8.548,-6.5831,0;8.5485,-4.2341,0;10.1163,-4.6316,0;7.5642,-7.3801,0;7.8812,-4.9789,0; |
Duplicates | CHEMBL5199877_p7 |
mol2_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199877_p7.mol2 |
pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199877_p7.pdbqt |
sdf_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199877_p7.sdf |