| CHEMBL105462_p7_t0 (5670) |
| Formula | C46H58N12O6 |
| MW | 875.04 |
| InChIKey | WZHKXNSOCOQYQX-OVLAGYNQNA-P |
| Entry_Date | 2023-09-01 |
| Net_Charge | 2 |
| Number_Atoms | 122 |
| Number_Heavy_Atoms | 64 |
| Number_Rings | 6 |
| Number_Bonds | 127 |
| Rotat_Bonds | 28 |
| Unbranched_Chain | 5 |
| Chiral_Centers | 6 |
| ONatoms | 18 |
| HB_Donor | 11 |
| HB_Acceptor | 7 |
| OpenEye_HB_Donors | 16 |
| OpenEye_HB_Acceptors | 7 |
| Lipinski_HB_Donors | 11 |
| Lipinski_HB_Acceptors | 18 |
| Lipinski_Violations | 3 |
| XLogP3 | 0 |
| XLogP | 0.58 |
| logP | 2.2496 |
| PSA | 304.13 |
| MR | 242.714 |
| ABS | 0.17 |
| Solubility | moderately |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | 141.36753 |
| PM7_Total_Energy_ev | -10427.29585 |
| PM7_Electronic_Energy_ev | -142099.69563 |
| PM7_Dipole_Debye | 36.12987 |
| PM7_Point_Group | C1 |
| PM7_HOMO_Energy_ev | -11.061 |
| PM7_LUMO_Energy_ev | -5.115 |
| PM7_COSMO_Area_square_ang | 790.85 |
| PM7_COSMO_Volue_cubic_ang | 1072 |
| PM7_Electron_Affinity_ev | 5.115 |
| PM7_Ionization_Energy_ev | 11.061 |
| PM7_Energy_Gap_ev | 5.946 |
| PM7_Global_Hardness_ev | 2.973 |
| PM7_Global_Softness_ev | 0.3363605785401951 |
| PM7_Chemical_Potential_ev | -8.088 |
| PM7_Electronigativity_ev | 8.088 |
| PM7_Back_Donation_Energy_ev | -0.74325 |
| PM7_Electrophilicity_ev | 11.001638748738648 |
| OPENEYE_Name | [(5~{S})-6-amino-5-[[(2~{R})-2-[[(2~{S})-2-[[(2~{S})-2-[[(2~{R})-2-[[(2~{S})-2-azaniumyl-3-(1~{H}-imidazol-4-yl)propanoyl]amino]-3-(1~{H}-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-(1~{H}-indol-3-yl)propanoyl]amino]-3-phenyl-propanoyl]amino]-6-oxo-hexyl]ammonium |
| SMILES | c1ccc(cc1)CC(C(=O)NC(C(=O)N)CCCC[NH3+])NC(=O)C(Cc2c[nH]c3c2cccc3)NC(=O)C(C)NC(=O)C(Cc4c[nH]c5c4cccc5)NC(=O)C(Cc6c[nH]cn6)[NH3+] |
| Canonical_SMILES | [NH3+]CCCC[C@@H](C(=O)N)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2c1cccc2)NC(=O)[C@@H](NC(=O)[C@@H](Cc1c[nH]c2c1cccc2)NC(=O)[C@H](Cc1c[nH]cn1)[NH3+])C |
| InChI | 1/C46H56N12O6/c1-27(54-44(62)39(20-29-23-51-35-15-7-5-13-32(29)35)57-43(61)34(48)22-31-25-50-26-53-31)42(60)56-40(21-30-24-52-36-16-8-6-14-33(30)36)46(64)58-38(19-28-11-3-2-4-12-28)45(63)55-37(41(49)59)17-9-10-18-47/h2-8,11-16,23-27,34,37-40,51-52H,9-10,17-22,47-48H2,1H3,(H2,49,59)(H,50,53)(H,54,62)(H,55,63)(H,56,60)(H,57,61)(H,58,64)/p+2/fC46H58N12O6/h47-48,50,54-58H,49H2/q+2 |
| InChI_3D | 1S/C46H56N12O6/c1-27(54-44(62)39(20-29-23-51-35-15-7-5-13-32(29)35)57-43(61)34(48)22-31-25-50-26-53-31)42(60)56-40(21-30-24-52-36-16-8-6-14-33(30)36)46(64)58-38(19-28-11-3-2-4-12-28)45(63)55-37(41(49)59)17-9-10-18-47/h2-8,11-16,23-27,34,37-40,51-52H,9-10,17-22,47-48H2,1H3,(H2,49,59)(H,50,53)(H,54,62)(H,55,63)(H,56,60)(H,57,61)(H,58,64)/p+2/t27-,34-,37-,38+,39+,40-/m0/s1 |
| AuxInfo | 1/1/N:32,1,4,5,2,3,6,7,37,38,10,11,8,9,12,13,39,40,33,34,35,36,14,15,16,17,42,20,21,22,25,18,19,46,23,24,41,43,44,45,26,27,31,29,28,30,52,53,51,48,49,50,47,55,54,57,58,56,59,60,64,62,61,63/E:(3,4)(11,12)/F:m/E:m/rA:122cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+N+NNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;d3;s2;s3;s4;d5;s6;s7;;;;;d8;d9;d10s11;d14s18;d15s19;d12s18;d13s19;d16;;;;;;;;s20;s21;s22;s25;;s37;s37;s38;s26s39;s27s32;s28s33;s29s34;s30s35;s31s36;d17s25;s16s17;s14s23;s15s24;s26;s40;s46;s28s41;s29s42;s30s43;s27s45;s31s44;d26;d27;d28;d29;d30;d31;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s32;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;s41;s42;s43;s44;s45;s46;s48;s49;s50;s51;s51;s52;s52;s53;s53;s54;s55;s56;s57;s58;s52;s53;/rC:-2.7339,-2.5906,0;;4.4622,-8.6706,0;-3.4053,-3.3318,0;-1.7552,-2.7957,0;0,1.0058,0;4.4622,-9.6764,0;.868,-.4978,0;3.5942,-8.1728,0;-3.0947,-4.2878,0;-1.4446,-3.7517,0;.868,1.5138,0;3.5942,-10.1844,0;3.2858,.5023,0;1.1764,-9.1729,0;5.3907,2.0934,0;3.851,2.596,0;1.736,-.0012,0;2.7262,-8.6694,0;-2.1128,-4.5026,0;2.6938,-.3125,0;1.7684,-8.3581,0;1.736,1.0058,0;2.7262,-9.6764,0;4.8039,1.2836,0;-3.8113,-7.683,0;2.3094,-5.1689,0;-1.1859,-7.3558,0;3.6207,-3.1657,0;.1993,-6.7649,0;4.4708,-.9275,0;4.2116,-4.5509,0;-1.8038,-5.4537,0;3.0028,-1.2636,0;1.4594,-7.407,0;5.1129,.3325,0;-3.2491,-9.8472,0;-3.4571,-10.8254,0;-3.0411,-8.8691,0;-3.665,-11.8035,0;-2.8332,-7.891,0;3.2605,-4.8599,0;-1.4948,-6.4048,0;3.3117,-2.2146,0;1.1504,-6.456,0;5.4218,-.6186,0;3.8519,1.5943,0;4.8066,2.9054,0;2.6938,1.3169,0;1.7684,-9.9875,0;-4.1203,-6.7319,0;-3.873,-12.7817,0;5.7308,-1.5696,0;-1.855,-8.0989,0;2.9515,-3.9088,0;-.5438,-6.0958,0;2.1015,-6.147,0;4.2628,-1.9057,0;-4.4805,-8.4261,0;1.5663,-4.4997,0;-.2077,-7.5638,0;4.5988,-3.3737,0;-.0086,-7.7431,0;3.7277,-.2584,0;-2.8884,-2.115,0;-.4327,-.2506,0;4.8948,-8.42,0;-3.8942,-3.2271,0;-1.4211,-2.4237,0;-.4337,1.2545,0;4.8959,-9.9251,0;.8677,-.9978,0;3.5944,-7.6728,0;-3.4304,-4.6583,0;-.9552,-3.8543,0;.868,2.0138,0;3.5942,-10.6844,0;3.7858,.5023,0;.6764,-9.1729,0;5.8907,2.0925,0;3.4465,2.8899,0;4.0571,-4.0754,0;4.3661,-5.0265,0;4.6871,-4.3964,0;-2.2794,-5.6082,0;-1.3283,-5.2992,0;2.5272,-1.4181,0;3.4783,-1.1091,0;.9838,-7.5615,0;1.9349,-7.2526,0;5.5884,.487,0;4.6373,.178,0;-3.7382,-9.7433,0;-2.76,-9.9512,0;-2.968,-10.9294,0;-3.9461,-10.7214,0;-3.5302,-8.7651,0;-2.5521,-8.9731,0;-3.1759,-11.9075,0;-4.1541,-11.6995,0;-2.7292,-7.4019,0;3.415,-5.3354,0;-1.9704,-6.5592,0;2.8362,-2.3691,0;.9959,-5.9804,0;5.8974,-.4641,0;4.9625,3.3805,0;2.8483,1.7924,0;1.6138,-10.463,0;-3.7857,-6.3604,0;-4.6094,-6.628,0;-3.3839,-12.8856,0;-4.362,-12.6777,0;6.2063,-1.4152,0;5.2553,-1.7241,0;-1.7006,-8.5745,0;2.4625,-3.8048,0;-.4398,-5.6067,0;2.473,-6.4816,0;4.6344,-2.2403,0;-3.977,-13.2707,0;5.8853,-2.0452,0; |
| Duplicates | CHEMBL105462_p7_t0;CHEMBL273376_p7_t0;CHEMBL337618_p7_t0;CHEMBL433540_p7_t0 |
| mol2_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105462_p7_t0.mol2 |
| pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105462_p7_t0.pdbqt |
| sdf_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105462_p7_t0.sdf |