CompChem-Database: details for selected entry

CHEMBL5197715_p0_t0 (2540611)

FormulaC50H67N9O6
MW890.14
InChIKeySOHIMFJMNSWXQP-GLXVBDFZNA-N
Entry_Date2023-09-01
Net_Charge0
Number_Atoms132
Number_Heavy_Atoms65
Number_Rings6
Number_Bonds137
Rotat_Bonds26
Unbranched_Chain2
Chiral_Centers6
ONatoms15
HB_Donor7
HB_Acceptor7
OpenEye_HB_Donors8
OpenEye_HB_Acceptors8
Lipinski_HB_Donors7
Lipinski_HB_Acceptors15
Lipinski_Violations4
XLogP30
XLogP6.17
logP7.4138
PSA220.51
MR255.692
ABS0.17
Solubilitymoderately
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-228.50715
PM7_Total_Energy_ev-10496.12699
PM7_Electronic_Energy_ev-146317.21531
PM7_Dipole_Debye1.76216
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-9.016
PM7_LUMO_Energy_ev-0.565
PM7_COSMO_Area_square_ang811.12
PM7_COSMO_Volue_cubic_ang1154.3
PM7_Electron_Affinity_ev0.565
PM7_Ionization_Energy_ev9.016
PM7_Energy_Gap_ev8.451
PM7_Global_Hardness_ev4.2255
PM7_Global_Softness_ev0.23665838362323985
PM7_Chemical_Potential_ev-4.7905
PM7_Electronigativity_ev4.7905
PM7_Back_Donation_Energy_ev-1.056375
PM7_Electrophilicity_ev2.7155236362560644
OPENEYE_Name(2~{S})-1-[(2~{S})-2-acetamido-4-methyl-pentanoyl]-~{N}-[(1~{S})-1-[[(1~{S})-1-(aminomethyl)-2-[[(1~{S})-1-(cyclopentylmethyl)-2-oxo-2-[[(1~{S})-2-phenyl-1-(7-phenyl-1~{H}-benzimidazol-2-yl)ethyl]amino]ethyl]amino]-2-oxo-ethyl]carbamoyl]-2-methyl-propyl]pyrrolidine-2-carboxamide
SMILESc1ccc(cc1)c2cccc3c2[nH]c(n3)C(Cc4ccccc4)NC(=O)C(CC5CCCC5)NC(=O)C(CN)NC(=O)C(C(C)C)NC(=O)C6CCCN6C(=O)C(CC(C)C)NC(=O)C
Canonical_SMILESNC[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)/f/h52,54-58H
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)/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:132cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;.9202,-6.864,0;.5161,-8.7993,0;-1.4882,-10.5262,0;5.1519,-.9977,0;3.652,-2.8638,0;1.7861,-4.3639,0;8.7106,-3.3986,0;9.382,-2.6553,0;-1.5589,-6.1948,0;-.6911,-5.6949,0;7.7955,-2.9919,0;8.8795,-1.7855,0;-1.3495,-7.1725,0;.0541,-6.364,0;7.902,-1.9975,0;-1.9861,-9.6589,0;2.2456,-9.8036,0;2.6082,-11.1706,0;2.7862,-6.3639,0;3.7861,-5.3638,0;5.2858,.5023,0;6.152,-1.9976,0;.8787,-10.1662,0;1.652,-2.8639,0;4.2858,.5023,0;.0139,-9.664,0;5.152,-1.9977,0;2.652,-2.8639,0;1.7861,-5.3639,0;1.7435,-10.6684,0;2.7861,-5.3639,0;2.6938,-.3126,0;2.6938,1.3168,0;-.355,-7.2815,0;.652,-2.864,0;1.7862,-6.3639,0;4.2859,-.4977,0;-.4883,-10.5288,0;4.152,-1.9978,0;2.6521,-3.8639,0;.9203,-7.864,0;1.5161,-8.8018,0;-1.9904,-11.391,0;6.0179,-.4976,0;4.1521,-3.7298,0;.92,-3.864,0;.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;9.1148,-3.6928,0;8.4606,-3.8315,0;9.7866,-2.3615,0;9.7162,-3.0272,0;-1.7622,-5.738,0;-2.0343,-6.3496,0;-.3197,-5.3601,0;-.9849,-5.2903,0;7.6409,-3.4674,0;7.3065,-2.8874,0;8.7236,-1.3105,0;9.3359,-1.5815,0;-1.8467,-7.2246,0;-1.3507,-7.6725,0;.3477,-5.9593,0;7.8487,-1.5004,0;-1.5524,-9.41,0;-2.4197,-9.9078,0;-2.235,-9.2253,0;2.678,-10.0547,0;1.8133,-9.5525,0;2.4967,-9.3713,0;2.3571,-11.603,0;2.8593,-10.7382,0;3.0406,-11.4217,0;2.2862,-6.3639,0;3.2862,-6.3638,0;2.7862,-6.8639,0;3.7862,-5.8638,0;3.7861,-4.8638,0;4.2861,-5.3638,0;5.2858,.0023,0;5.7858,.5023,0;6.152,-2.4976,0;6.1519,-1.4976,0;.6276,-10.5986,0;1.1298,-9.7338,0;1.6521,-3.3639,0;1.652,-2.3639,0;4.2858,1.0023,0;-.4184,-9.4129,0;5.152,-2.4977,0;2.652,-2.3639,0;1.2861,-5.3639,0;1.4924,-11.1008,0;2.7861,-4.8639,0;2.8483,1.7923,0;.402,-2.431,0;.402,-3.297,0;2.2192,-6.6139,0;3.8529,-.7478,0;-.2393,-10.9624,0;3.9019,-1.5648,0;3.0851,-4.1138,0;
DuplicatesCHEMBL5197715_p0_t0
mol2_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197715_p0_t0.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197715_p0_t0.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197715_p0_t0.sdf