CHEMBL100480_p0 (500) |
Formula | C30H41N5O7 |
MW | 583.68 |
InChIKey | JVCXXLBLDDZMDG-USCZXINONA-N |
Entry_Date | 2023-09-01 |
Net_Charge | 0 |
Number_Atoms | 83 |
Number_Heavy_Atoms | 42 |
Number_Rings | 2 |
Number_Bonds | 84 |
Rotat_Bonds | 21 |
Unbranched_Chain | 2 |
Chiral_Centers | 3 |
ONatoms | 12 |
HB_Donor | 7 |
HB_Acceptor | 7 |
OpenEye_HB_Donors | 8 |
OpenEye_HB_Acceptors | 6 |
Lipinski_HB_Donors | 7 |
Lipinski_HB_Acceptors | 12 |
Lipinski_Violations | 3 |
XLogP3 | 0 |
XLogP | 0.18 |
logP | 2.7181 |
PSA | 199.95 |
MR | 156.441 |
ABS | 0.17 |
Solubility | soluble |
Aggregator | Pass |
PM7_Heat_of_Formation_kcal_per_mol | -317.99983 |
PM7_Total_Energy_ev | -7239.14785 |
PM7_Electronic_Energy_ev | -81133.8112 |
PM7_Dipole_Debye | 4.05225 |
PM7_Point_Group | C1 |
PM7_HOMO_Energy_ev | -8.778 |
PM7_LUMO_Energy_ev | 0.067 |
PM7_COSMO_Area_square_ang | 508.98 |
PM7_COSMO_Volue_cubic_ang | 741.7 |
PM7_Electron_Affinity_ev | -0.067 |
PM7_Ionization_Energy_ev | 8.778 |
PM7_Energy_Gap_ev | 8.845 |
PM7_Global_Hardness_ev | 4.4225 |
PM7_Global_Softness_ev | 0.22611644997173544 |
PM7_Chemical_Potential_ev | -4.3555 |
PM7_Electronigativity_ev | 4.3555 |
PM7_Back_Donation_Energy_ev | -1.105625 |
PM7_Electrophilicity_ev | 2.1447575183719616 |
OPENEYE_Name | (2~{S})-2-[[(2~{S})-2-[[2-[[2-[[(2~{S})-2-amino-3-(4-hydroxy-2,6-dimethyl-phenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenyl-propanoyl]amino]-4-methyl-pentanoic acid |
SMILES | c1ccc(cc1)CC(C(=O)NC(C(=O)O)CC(C)C)NC(=O)CNC(=O)CNC(=O)C(Cc2c(cc(cc2C)O)C)N |
Canonical_SMILES | CC(C[C@@H](C(=O)O)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@H](Cc1c(C)cc(cc1C)O)N)C |
InChI | 1/C30H41N5O7/c1-17(2)10-25(30(41)42)35-29(40)24(13-20-8-6-5-7-9-20)34-27(38)16-32-26(37)15-33-28(39)23(31)14-22-18(3)11-21(36)12-19(22)4/h5-9,11-12,17,23-25,36H,10,13-16,31H2,1-4H3,(H,32,37)(H,33,39)(H,34,38)(H,35,40)(H,41,42)/f/h32-35,41H |
InChI_3D | 1S/C30H41N5O7/c1-17(2)10-25(30(41)42)35-29(40)24(13-20-8-6-5-7-9-20)34-27(38)16-32-26(37)15-33-28(39)23(31)14-22-18(3)11-21(36)12-19(22)4/h5-9,11-12,17,23-25,36H,10,13-16,31H2,1-4H3,(H,32,37)(H,33,39)(H,34,38)(H,35,40)(H,41,42)/t23-,24-,25-/m0/s1 |
AuxInfo | 1/1/N:20,21,18,19,1,2,3,4,5,26,6,7,22,23,24,25,30,9,10,8,12,11,27,28,29,13,14,15,16,17,31,32,33,34,35,41,36,37,38,39,40,42/E:(1,2)(3,4)(6,7)(8,9)(11,12)(18,19)(41,42)/F:20,21,18,19,1,2,3,4,5,26,6,7,22,23,24,25,30,9,10,8,12,11,27,28,29,13,14,15,16,17,31,32,33,34,35,41,36,37,38,39,42,40/E:(1,2)(3,4)(6,7)(8,9)(11,12)(18,19)/rA:83cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d4s5;d6;s7;s9d10;s6d7;;;;;;s9;s10;;;s8;s11;s13;s14;;s15s23;s16s22;s17s26;s20s21s26;s27;s13s25;s15s24;s14s28;s16s29;d13;d14;d15;d16;d17;s12;s17;s1;s2;s3;s4;s5;s6;s7;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s28;s29;s30;s31;s31;s32;s33;s34;s35;s41;s42;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;11.0027,7.476,0;11.0027,5.741,0;0,2.0104,0;9.9975,7.476,0;9.9975,5.741,0;9.5,6.6085,0;11.5104,6.6085,0;4,5.7425,0;1.5,4.8764,0;6.5,6.6085,0;0,5.0104,0;-.866,7.5104,0;9.4962,8.3413,0;9.4962,4.8757,0;-2.866,5.5104,0;-3.866,6.5104,0;0,3.0104,0;8.5,6.6085,0;5,5.7425,0;2.5,4.8764,0;-1.866,6.5104,0;7.5,6.6085,0;0,4.0104,0;-.866,6.5104,0;-2.866,6.5104,0;7.5,7.6085,0;3.5,4.8764,0;6,5.7425,0;1,4.0104,0;-.866,5.5104,0;3.5,6.6085,0;1,5.7425,0;6,7.4745,0;.866,5.5104,0;0,8.0104,0;12.5104,6.6085,0;-1.7321,8.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;11.2514,7.9097,0;11.2514,5.3072,0;9.0636,8.0906,0;9.9289,8.5919,0;9.2456,8.7739,0;9.9289,4.6251,0;9.0636,5.1263,0;9.2456,4.443,0;-2.366,5.5104,0;-3.366,5.5104,0;-2.866,5.0104,0;-3.866,6.0104,0;-3.866,7.0104,0;-4.366,6.5104,0;-.5,3.0104,0;.5,3.0104,0;8.5,6.1085,0;8.5,7.1085,0;5,6.2425,0;5,5.2425,0;2.5,5.3764,0;2.5,4.3764,0;-1.866,6.0104,0;-1.866,7.0104,0;7.5,6.1085,0;-.5,4.0104,0;-.366,6.5104,0;-2.866,7.0104,0;7.067,7.8585,0;7.933,7.8585,0;3.75,4.4434,0;6.25,5.3094,0;1.25,3.5774,0;-1.299,5.2604,0;12.7604,7.0415,0;-1.7321,8.5104,0; |
Duplicates | CHEMBL100480_p0 |
mol2_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100480_p0.mol2 |
pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100480_p0.pdbqt |
sdf_Path | /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100480_p0.sdf |