CompChem-Database: details for selected entry

CHEMBL5197715_p7_t0 (2540613)

FormulaC50H68N9O6
MW891.14
InChIKeySOHIMFJMNSWXQP-DPMLSBGHNA-O
Entry_Date2023-09-01
Net_Charge1
Number_Atoms133
Number_Heavy_Atoms65
Number_Rings6
Number_Bonds138
Rotat_Bonds26
Unbranched_Chain2
Chiral_Centers6
ONatoms15
HB_Donor7
HB_Acceptor7
OpenEye_HB_Donors9
OpenEye_HB_Acceptors7
Lipinski_HB_Donors7
Lipinski_HB_Acceptors15
Lipinski_Violations4
XLogP30
XLogP5.83
logP5.9967
PSA222.13
MR256.949
ABS0.17
Solubilitymoderately
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-102.83054
PM7_Total_Energy_ev-10504.15037
PM7_Electronic_Energy_ev-140249.58032
PM7_Dipole_Debye10.03235
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-10.416
PM7_LUMO_Energy_ev-2.369
PM7_COSMO_Area_square_ang875.97
PM7_COSMO_Volue_cubic_ang1126.43
PM7_Electron_Affinity_ev2.369
PM7_Ionization_Energy_ev10.416
PM7_Energy_Gap_ev8.047
PM7_Global_Hardness_ev4.0235
PM7_Global_Softness_ev0.24853982850751832
PM7_Chemical_Potential_ev-6.3925
PM7_Electronigativity_ev6.3925
PM7_Back_Donation_Energy_ev-1.005875
PM7_Electrophilicity_ev5.078172766248291
OPENEYE_Name[(2~{S})-2-[[(2~{S})-2-[[(2~{S})-1-[(2~{S})-2-acetamido-4-methyl-pentanoyl]pyrrolidine-2-carbonyl]amino]-3-methyl-butanoyl]amino]-3-[[(1~{S})-1-(cyclopentylmethyl)-2-oxo-2-[[(1~{S})-2-phenyl-1-(7-phenyl-1~{H}-benzimidazol-2-yl)ethyl]amino]ethyl]amino]-3-oxo-propyl]ammonium
SMILESc1ccc(cc1)c2cccc3c2[nH]c(n3)C(Cc4ccccc4)NC(=O)C(CC5CCCC5)NC(=O)C(C[NH3+])NC(=O)C(C(C)C)NC(=O)C6CCCN6C(=O)C(CC(C)C)NC(=O)C
Canonical_SMILES[NH3+]C[C@@H](C(=O)N[C@H](C(=O)N[C@H](c1[nH]c2c(n1)cccc2c1ccccc1)Cc1ccccc1)CC1CCCC1)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)C)CC(C)C
InChI1/C50H67N9O6/c1-30(2)26-40(52-32(5)60)50(65)59-25-15-24-42(59)48(63)58-43(31(3)4)49(64)56-41(29-51)47(62)55-39(28-34-18-12-13-19-34)46(61)54-38(27-33-16-8-6-9-17-33)45-53-37-23-14-22-36(44(37)57-45)35-20-10-7-11-21-35/h6-11,14,16-17,20-23,30-31,34,38-43H,12-13,15,18-19,24-29,51H2,1-5H3,(H,52,60)(H,53,57)(H,54,61)(H,55,62)(H,56,64)(H,58,63)/p+1/fC50H68N9O6/h51-52,54-58H/q+1
InChI_3D1S/C50H67N9O6/c1-30(2)26-40(52-32(5)60)50(65)59-25-15-24-42(59)48(63)58-43(31(3)4)49(64)56-41(29-51)47(62)55-39(28-34-18-12-13-19-34)46(61)54-38(27-33-16-8-6-9-17-33)45-53-37-23-14-22-36(44(37)57-45)35-20-10-7-11-21-35/h6-11,14,16-17,20-23,30-31,34,38-43H,12-13,15,18-19,24-29,51H2,1-5H3,(H,52,60)(H,53,57)(H,54,61)(H,55,62)(H,56,64)(H,58,63)/p+1/t38-,39-,40-,41-,42-,43-/m0/s1
AuxInfo1/1/N:36,37,38,39,35,2,1,5,6,3,4,26,27,7,28,11,12,30,31,8,9,10,13,29,32,42,40,41,43,49,50,22,16,34,14,15,17,44,46,45,47,33,48,18,19,23,24,20,25,21,54,57,51,56,58,59,52,55,53,62,63,64,60,65,61/E:(1,2)(3,4)(8,9)(10,11)(12,13)(16,17)(18,19)(20,21)/F:m/E:m/rA:133cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+NNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;s3;d4;d7;s5;d6;s7;d8s9;s10s14;d11s12;d13;d15s17;;;;;;;;;s26;;s28;s26;s27;s28;s20s29;s30s31;s22;;;;;s16;s34;;;s19s40;s21s42;s23s41;s24s43;s25;s36s37s42;s38s39s48;s17d19;s18s19;s21s32s33;s43;s20s48;s23s44;s22s45;s24s46;s25s47;d20;d21;d22;d23;d24;d25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s34;s35;s35;s35;s36;s36;s36;s37;s37;s37;s38;s38;s38;s39;s39;s39;s40;s40;s41;s41;s42;s42;s43;s43;s44;s45;s46;s47;s48;s49;s50;s52;s54;s54;s55;s56;s57;s58;s59;s54;/rC:.868,4.5241,0;5.2856,4.2627,0;1.7355,4.0266,0;.0005,4.0266,0;6.1531,3.7653,0;4.4181,3.7652,0;;1.7355,3.0214,0;.0005,3.0214,0;0,1.0058,0;6.1532,2.7601,0;4.4182,2.76,0;.868,-.4979,0;.868,2.5137,0;.868,1.5137,0;5.2857,2.2523,0;1.736,-.0013,0;1.736,1.0058,0;3.2858,.5022,0;5.9202,-6.8637,0;4.4932,-7.7735,0;2.4889,-9.5005,0;5.1519,-.9977,0;6.652,-2.8636,0;6.7861,-4.3636,0;2.3435,-3.3989,0;1.672,-2.6557,0;2.7915,-5.8195,0;3.6594,-5.3196,0;3.2586,-2.9921,0;2.1744,-1.7859,0;3.001,-6.7972,0;4.4046,-5.9888,0;3.152,-1.9978,0;1.9867,-10.3653,0;5.2184,-10.5074,0;6.5853,-10.1449,0;7.7862,-6.3636,0;8.7861,-5.3635,0;5.2858,.5023,0;4.152,-1.9978,0;4.8558,-9.1405,0;8.652,-2.8635,0;4.2858,.5023,0;3.991,-8.6383,0;5.152,-1.9977,0;7.652,-2.8636,0;6.7861,-5.3636,0;5.7206,-9.6427,0;7.7861,-5.3636,0;2.6938,-.3126,0;2.6938,1.3168,0;3.9954,-6.9062,0;9.652,-2.8635,0;6.7862,-6.3636,0;4.2859,-.4977,0;3.4889,-9.503,0;6.152,-1.9976,0;7.6521,-3.8636,0;5.9203,-7.8637,0;5.4932,-7.7761,0;1.9911,-8.6332,0;6.0179,-.4976,0;6.1521,-3.7297,0;5.92,-3.8637,0;.868,5.0241,0;5.2856,4.7627,0;2.1682,4.2772,0;-.4321,4.2772,0;6.5857,4.0159,0;3.9854,4.0158,0;-.4327,-.2506,0;2.1692,2.7727,0;-.4332,2.7727,0;-.4337,1.2545,0;6.5869,2.5114,0;3.9844,2.5112,0;.8677,-.9979,0;1.9393,-3.6932,0;2.5936,-3.8319,0;1.2674,-2.362,0;1.3379,-3.0276,0;2.5882,-5.3627,0;2.3161,-5.9744,0;4.0307,-4.9848,0;3.3655,-4.9151,0;3.4132,-3.4676,0;3.7475,-2.8876,0;2.3302,-1.3108,0;1.7179,-1.5819,0;2.5037,-6.8493,0;2.9998,-7.2972,0;4.6982,-5.584,0;3.2052,-1.5007,0;2.419,-10.6164,0;1.5543,-10.1142,0;1.7356,-10.7976,0;4.786,-10.2563,0;5.6507,-10.7585,0;4.9673,-10.9398,0;6.3342,-10.5772,0;6.8364,-9.7125,0;7.0177,-10.396,0;7.2862,-6.3636,0;8.2862,-6.3635,0;7.7862,-6.8636,0;8.7862,-5.8635,0;8.7861,-4.8635,0;9.2861,-5.3635,0;5.2858,.0023,0;5.7858,.5023,0;4.152,-2.4978,0;4.1519,-1.4978,0;4.6047,-9.5729,0;5.1069,-8.7081,0;8.652,-2.3635,0;8.652,-3.3635,0;4.2858,1.0023,0;3.5587,-8.3872,0;5.152,-2.4977,0;7.652,-2.3636,0;6.2861,-5.3637,0;5.9717,-9.2103,0;7.7861,-4.8636,0;2.8483,1.7923,0;9.652,-3.3635,0;9.652,-2.3635,0;7.2192,-6.6136,0;3.8529,-.7478,0;3.7378,-9.9367,0;6.4019,-1.5646,0;8.0851,-4.1135,0;10.152,-2.8634,0;
DuplicatesCHEMBL5197715_p7_t0
mol2_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197715_p7_t0.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197715_p7_t0.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197715_p7_t0.sdf