CHEMBL5199857_p7 (2542853) |
Formula | C27H40N6O3 |
MW | 496.65 |
InChIKey | YIBUFPDRWWKMQF-LDAXZWNRNA-P |
Entry_Date | 2023-10-01 |
Net_Charge | 2 |
Number_Atoms | 76 |
Number_Heavy_Atoms | 36 |
Number_Rings | 5 |
Number_Bonds | 80 |
Rotat_Bonds | 8 |
Unbranched_Chain | 1 |
Chiral_Centers | 0 |
ONatoms | 9 |
HB_Donor | 5 |
HB_Acceptor | 4 |
OpenEye_HB_Donors | 6 |
OpenEye_HB_Acceptors | 5 |
Lipinski_HB_Donors | 5 |
Lipinski_HB_Acceptors | 9 |
Lipinski_Violations | 0 |
XLogP3 | 0 |
XLogP | 1.89 |
logP | 3.332 |
PSA | 119.24 |
MR | 148.585 |
ABS | 0.55 |
Solubility | very |
Aggregator | Pass |
PM7_Heat_of_Formation_kcal_per_mol | 280.07453 |
PM7_Total_Energy_ev | -5844.01071 |
PM7_Electronic_Energy_ev | -55719.23195 |
PM7_Dipole_Debye | 43.7827 |
PM7_Point_Group | C1 |
PM7_HOMO_Energy_ev | -12.534 |
PM7_LUMO_Energy_ev | -7.063 |
PM7_COSMO_Area_square_ang | 526.04 |
PM7_COSMO_Volue_cubic_ang | 614.13 |
PM7_Electron_Affinity_ev | 7.063 |
PM7_Ionization_Energy_ev | 12.534 |
PM7_Energy_Gap_ev | 5.471 |
PM7_Global_Hardness_ev | 2.7355 |
PM7_Global_Softness_ev | 0.3655638822884299 |
PM7_Chemical_Potential_ev | -9.7985 |
PM7_Electronigativity_ev | 9.7985 |
PM7_Back_Donation_Energy_ev | -0.683875 |
PM7_Electrophilicity_ev | 17.54900424968013 |
OPENEYE_Name | 3-amino-~{N}-(4-hydroxycyclohexyl)-6-[4-[(4-morpholin-4-ium-4-ylpiperidin-1-ium-1-yl)methyl]phenyl]pyrazine-2-carboxamide |
SMILES | c1cc(ccc1c2cnc(c(n2)C(=O)NC3CCC(CC3)O)N)C[NH+]4CCC(CC4)[NH+]5CCOCC5 |
Canonical_SMILES | O[C@@H]1CC[C@H](CC1)NC(=O)c1nc(cnc1N)c1ccc(cc1)C[N@@H+]1CC[C@H](CC1)[NH+]1CCOCC1 |
InChI | 1/C27H38N6O3/c28-26-25(27(35)30-21-5-7-23(34)8-6-21)31-24(17-29-26)20-3-1-19(2-4-20)18-32-11-9-22(10-12-32)33-13-15-36-16-14-33/h1-4,17,21-23,34H,5-16,18H2,(H2,28,29)(H,30,35)/p+2/fC27H40N6O3/h30,32-33H,28H2/q+2 |
InChI_3D | 1S/C27H38N6O3/c28-26-25(27(35)30-21-5-7-23(34)8-6-21)31-24(17-29-26)20-3-1-19(2-4-20)18-32-11-9-22(10-12-32)33-13-15-36-16-14-33/h1-4,17,21-23,34H,5-16,18H2,(H2,28,29)(H,30,35)/p+2/t21-,23- |
AuxInfo | 1/1/N:3,4,1,2,12,13,14,15,16,17,18,19,20,21,22,23,5,27,7,6,25,24,26,8,9,10,11,32,28,33,29,31,30,36,34,35/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/F:m/E:m/rA:76nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+N+NNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;s1d2;s3d4;d5s6;;s9;s9;;;s12;s13;;;s16;s17;;;s20;s21;s16s17;s12s13;s14s15;s7;s5d10;s8d9;s20s21s24;s18s19s27;s10;s11s25;d11;s22s23;s26;s1;s2;s3;s4;s5;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s26;s27;s27;s32;s32;s33;s36;s30;s31;/rC:-.861,-1.5012,0;-1.7306,.0001,0;-1.7309,-2.005,0;-2.6005,-.5037,0;0,1.0051,0;-.8653,-.5012,0;-2.605,-1.5088,0;;1.7348,0,0;1.7348,1.0051,0;2.6001,-.5012,0;5.0983,-2.5495,0;3.4677,-3.1422,0;5.4418,-3.4942,0;3.8111,-4.0869,0;-6.3233,-1.7693,0;-6.6256,-3.4777,0;-5.3335,-1.9444,0;-5.6357,-3.6529,0;-9.1222,-4.177,0;-8.82,-2.4686,0;-10.1121,-4.0019,0;-9.8098,-2.2934,0;-6.9643,-2.5368,0;4.1131,-2.3783,0;4.7999,-4.2677,0;-3.4703,-2.01,0;.8674,1.5126,0;.8674,-.4976,0;-8.4812,-3.4095,0;-4.9847,-2.8871,0;3.2529,1.8757,0;2.5987,-1.5012,0;3.4668,-.0024,0;-10.4609,-3.0592,0;6.3168,-5.1404,0;-.4273,-1.75,0;-1.7306,.5001,0;-1.7287,-2.505,0;-3.0331,-.253,0;-.4337,1.2538,0;5.0976,-2.0495,0;5.5907,-2.4624,0;3.0344,-3.3916,0;3.1472,-2.7584,0;5.8744,-3.2435,0;5.7645,-3.8761,0;3.809,-4.5869,0;3.3185,-4.1726,0;-6.7566,-1.5199,0;-6.1525,-1.2994,0;-6.6263,-3.9777,0;-7.1182,-3.5633,0;-5.3342,-1.4444,0;-4.8414,-1.8559,0;-5.2039,-3.9048,0;-5.8079,-4.1223,0;-8.6889,-4.4265,0;-9.2931,-4.647,0;-8.8192,-1.9686,0;-8.3273,-2.383,0;-10.1114,-4.5019,0;-10.6042,-4.0904,0;-10.2417,-2.0415,0;-9.6376,-1.824,0;-7.2859,-2.1539,0;4.2838,-1.9084,0;4.6278,-4.7372,0;-3.2197,-2.4427,0;-3.7209,-1.5773,0;3.2543,2.3757,0;3.6852,1.6245,0;2.1654,-1.7506,0;6.3176,-5.6404,0;-8.1597,-3.7924,0;-4.6642,-3.2709,0; |
Duplicates | CHEMBL5199857_p7 |
mol2_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199857_p7.mol2 |
pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199857_p7.pdbqt |
sdf_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199857_p7.sdf |