CompChem-Database: details for selected entry

CHEMBL112108_p0 (13245)

FormulaC41H53N9O10
MW831.92
InChIKeyFYMGDMLVJQNKMW-NPJIOBEWNA-N
Entry_Date2023-09-01
Net_Charge0
Number_Atoms113
Number_Heavy_Atoms60
Number_Rings5
Number_Bonds117
Rotat_Bonds25
Unbranched_Chain2
Chiral_Centers8
ONatoms19
HB_Donor9
HB_Acceptor9
OpenEye_HB_Donors10
OpenEye_HB_Acceptors10
Lipinski_HB_Donors9
Lipinski_HB_Acceptors19
Lipinski_Violations3
XLogP30
XLogP-0.47
logP2.3579
PSA283.07
MR219.073
ABS0.17
Solubilitysoluble
AggregatorPass
PM7_Heat_of_Formation_kcal_per_mol-374.33286
PM7_Total_Energy_ev-10382.1112
PM7_Electronic_Energy_ev-138674.68176
PM7_Dipole_Debye12.0022
PM7_Point_GroupC1
PM7_HOMO_Energy_ev-8.544
PM7_LUMO_Energy_ev-0.21
PM7_COSMO_Area_square_ang690.65
PM7_COSMO_Volue_cubic_ang1014.84
PM7_Electron_Affinity_ev0.21
PM7_Ionization_Energy_ev8.544
PM7_Energy_Gap_ev8.334
PM7_Global_Hardness_ev4.167
PM7_Global_Softness_ev0.23998080153587714
PM7_Chemical_Potential_ev-4.377
PM7_Electronigativity_ev4.377
PM7_Back_Donation_Energy_ev-1.04175
PM7_Electrophilicity_ev2.298791576673866
OPENEYE_Name(2~{S})-2-[[(1~{S})-2-[[(1~{S},2~{S})-2-[[(2~{S})-2-amino-4-methyl-pentanoyl]-methyl-amino]-1-[[(2~{R},4~{R},5~{R})-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-tetrahydrofuran-2-yl]methylcarbamoyl]propyl]amino]-1-benzyl-2-oxo-ethyl]carbamoylamino]-3-(1~{H}-indol-3-yl)propanoic acid
SMILESc1ccc(cc1)CC(C(=O)NC(C(=O)NCC2CC(C(O2)n3ccc(=O)[nH]c3=O)O)C(C)N(C(=O)C(CC(C)C)N)C)NC(=O)NC(C(=O)O)Cc4c[nH]c5c4cccc5
Canonical_SMILESCC(C[C@@H](C(=O)N([C@H]([C@@H](C(=O)NC[C@@H]1O[C@H]([C@@H](C1)O)n1ccc(=O)[nH]c1=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)N[C@H](C(=O)O)Cc1c[nH]c2c1cccc2)C)C)N)C
InChI1/C41H53N9O10/c1-22(2)16-28(42)37(55)49(4)23(3)34(36(54)44-21-26-19-32(51)38(60-26)50-15-14-33(52)47-41(50)59)48-35(53)30(17-24-10-6-5-7-11-24)45-40(58)46-31(39(56)57)18-25-20-43-29-13-9-8-12-27(25)29/h5-15,20,22-23,26,28,30-32,34,38,43,51H,16-19,21,42H2,1-4H3,(H,44,54)(H,48,53)(H,56,57)(H2,45,46,58)(H,47,52,59)/f/h44-48,56H
InChI_3D1S/C41H53N9O10/c1-22(2)16-28(42)37(55)49(4)23(3)34(36(54)44-21-26-19-32(51)38(60-26)50-15-14-33(52)47-41(50)59)48-35(53)30(17-24-10-6-5-7-11-24)45-40(58)46-31(39(56)57)18-25-20-43-29-13-9-8-12-27(25)29/h5-15,20,22-23,26,28,30-32,34,38,43,51H,16-19,21,42H2,1-4H3,(H,44,54)(H,48,53)(H,56,57)(H2,45,46,58)(H,47,52,59)/t23-,26+,28-,30-,31-,32+,34-,38+/m0/s1
AuxInfo1/1/N:28,29,30,31,1,3,4,2,5,7,8,6,9,15,16,35,32,33,24,10,34,40,41,12,13,26,11,38,14,37,39,25,17,36,20,19,21,27,22,23,18,45,42,46,48,49,43,47,50,44,60,51,54,53,55,56,59,57,52,58/E:(1,2)(6,7)(10,11)(56,57)/F:28,29,30,31,1,3,4,2,5,7,8,6,9,15,16,35,32,33,24,10,34,40,41,12,13,26,11,38,14,37,39,25,17,36,20,19,21,27,22,23,18,45,42,46,48,49,43,47,50,44,60,51,54,53,55,59,56,57,52,58/E:(1,2)(6,7)(10,11)/rA:113cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNNOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;;d6;d7s8;d10s11;d9s11;;d15;s15;;;;;;;;s24;s24;s25;;;;;s12;s13;s26;;s19;s20s32;s21s35;s22s33;s28s29s35;s30s36;s10s14;s17s18;s16s18s27;s38;s19s34;s20s36;s23s37;s23s39;s21s31s41;d17;d18;d19;d20;d21;d22;d23;s26s27;s22;s25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s15;s16;s24;s24;s25;s26;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s37;s38;s39;s40;s41;s42;s43;s45;s45;s46;s47;s48;s49;s59;s60;/rC:-.6681,-7.7282,0;;.3095,-7.939,0;-.9798,-6.778,0;0,1.0058,0;.868,-.4978,0;.9821,-7.1921,0;-.3072,-6.0311,0;.868,1.5138,0;3.2858,.5023,0;1.736,-.0012,0;.6772,-6.2343,0;2.6938,-.3125,0;1.736,1.0058,0;5.9654,-11.592,0;4.9828,-11.3806,0;6.2693,-12.5447,0;4.6178,-13.0765,0;4.3595,-7.3755,0;3.3345,-6.2722,0;7.392,-6.2495,0;4.2628,-1.9057,0;2.9515,-3.9088,0;2.0169,-10.9545,0;2.3249,-11.9075,0;2.8282,-10.3701,0;3.3265,-11.9114,0;10.2905,-7.5139,0;10.3644,-8.9261,0;6.367,-5.1462,0;6.233,-7.5366,0;1.8482,-4.9338,0;3.0028,-1.2636,0;3.9993,-9.0697,0;8.8782,-7.5878,0;5.0286,-6.6324,0;2.5913,-5.603,0;8.1351,-6.9186,0;3.3117,-2.2146,0;9.6213,-8.257,0;5.6978,-5.8893,0;2.6938,1.3169,0;5.6004,-13.288,0;4.3041,-12.1218,0;8.8043,-6.1755,0;4.6684,-8.3266,0;4.2855,-5.9632,0;3.2605,-4.8599,0;3.6207,-3.1657,0;6.4409,-6.5584,0;7.247,-12.7551,0;3.9489,-13.8199,0;3.3813,-7.1675,0;3.1265,-7.2503,0;7.6,-5.2713,0;4.4708,-.9275,0;1.9734,-3.7009,0;3.6387,-10.9565,0;5.0059,-2.5748,0;2.5025,-13.6484,0;-1.0027,-8.0998,0;-.4327,-.2506,0;.4633,-8.4148,0;-1.4691,-6.6748,0;-.4337,1.2545,0;.8677,-.9978,0;1.4709,-7.2975,0;-.4631,-5.556,0;.868,2.0138,0;3.7858,.5023,0;6.3014,-11.2218,0;4.8308,-10.9042,0;1.5596,-11.1568,0;1.7683,-10.5207,0;1.8356,-12.0103,0;2.4944,-9.9979,0;3.2727,-12.4085,0;9.9189,-7.1793,0;10.6621,-7.8484,0;10.6251,-7.1423,0;10.699,-8.5546,0;10.0299,-9.2977,0;10.736,-9.2607,0;5.9954,-4.8116,0;6.7385,-5.4807,0;6.7016,-4.7746,0;6.722,-7.6405,0;5.7439,-7.4326,0;6.129,-8.0256,0;2.1828,-4.5623,0;1.4767,-4.5993,0;2.5272,-1.4181,0;3.4783,-1.1091,0;3.6277,-8.7351,0;4.3708,-9.4043,0;8.5436,-7.9594,0;9.2128,-7.2162,0;5.4002,-6.967,0;2.2568,-5.9746,0;7.8005,-7.2902,0;2.8362,-2.3691,0;9.2867,-8.6285,0;5.3263,-5.5547,0;2.8483,1.7924,0;5.7543,-13.7637,0;8.6498,-5.7,0;9.2933,-6.2795,0;5.1575,-8.4305,0;4.3895,-5.4741,0;3.7496,-4.9639,0;4.1098,-3.2697,0;5.4815,-2.4204,0;2.0971,-13.9411,0;
DuplicatesCHEMBL112108_p0
mol2_Path/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112108_p0.mol2
pdbqt_Path/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112108_p0.pdbqt
sdf_Path/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112108_p0.sdf