CHEMBL5199702_t0 (2542690) |
Formula | C21H34N6O4 |
MW | 434.54 |
InChIKey | QWTCXRFPZGVVGP-PDJAEHLQNA-N |
Entry_Date | 2023-10-01 |
Net_Charge | 0 |
Number_Atoms | 65 |
Number_Heavy_Atoms | 31 |
Number_Rings | 3 |
Number_Bonds | 67 |
Rotat_Bonds | 9 |
Unbranched_Chain | 1 |
Chiral_Centers | 1 |
ONatoms | 10 |
HB_Donor | 2 |
HB_Acceptor | 4 |
OpenEye_HB_Donors | 2 |
OpenEye_HB_Acceptors | 4 |
Lipinski_HB_Donors | 2 |
Lipinski_HB_Acceptors | 10 |
Lipinski_Violations | 0 |
XLogP3 | 0 |
XLogP | 0.61 |
logP | 2.2145 |
PSA | 110.87 |
MR | 127.161 |
ABS | 0.55 |
Solubility | soluble |
Aggregator | Pass |
PM7_Heat_of_Formation_kcal_per_mol | -144.80978 |
PM7_Total_Energy_ev | -5337.59596 |
PM7_Electronic_Energy_ev | -46258.40967 |
PM7_Dipole_Debye | 5.35918 |
PM7_Point_Group | C1 |
PM7_HOMO_Energy_ev | -8.931 |
PM7_LUMO_Energy_ev | 0.282 |
PM7_COSMO_Area_square_ang | 471.35 |
PM7_COSMO_Volue_cubic_ang | 537.65 |
PM7_Electron_Affinity_ev | -0.282 |
PM7_Ionization_Energy_ev | 8.931 |
PM7_Energy_Gap_ev | 9.213 |
PM7_Global_Hardness_ev | 4.6065 |
PM7_Global_Softness_ev | 0.21708455443395203 |
PM7_Chemical_Potential_ev | -4.3245 |
PM7_Electronigativity_ev | 4.3245 |
PM7_Back_Donation_Energy_ev | -1.151625 |
PM7_Electrophilicity_ev | 2.029881716053403 |
OPENEYE_Name | ~{tert}-butyl 4-[[(3~{R})-1-(5-isopropyl-1~{H}-pyrazole-3-carbonyl)pyrrolidin-3-yl]carbamoyl]piperazine-1-carboxylate |
SMILES | c1c(n[nH]c1C(C)C)C(=O)N2CCC(C2)NC(=O)N3CCN(CC3)C(=O)OC(C)(C)C |
Canonical_SMILES | O=C(N1CCN(CC1)C(=O)OC(C)(C)C)N[C@@H]1CCN(C1)C(=O)c1n[nH]c(c1)C(C)C |
InChI | 1/C21H34N6O4/c1-14(2)16-12-17(24-23-16)18(28)27-7-6-15(13-27)22-19(29)25-8-10-26(11-9-25)20(30)31-21(3,4)5/h12,14-15H,6-11,13H2,1-5H3,(H,22,29)(H,23,24)/f/h22-23H |
InChI_3D | 1S/C21H34N6O4/c1-14(2)16-12-17(24-23-16)18(28)27-7-6-15(13-27)22-19(29)25-8-10-26(11-9-25)20(30)31-21(3,4)5/h12,14-15H,6-11,13H2,1-5H3,(H,22,29)(H,23,24)/t15-/m1/s1 |
AuxInfo | 1/1/N:15,16,17,18,19,7,8,9,10,11,12,1,13,20,14,3,2,4,5,6,21,27,23,22,25,26,24,28,29,30,31/E:(1,2)(3,4,5)(8,9)(10,11)/F:m/E:m/rA:65cCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;d1;s2;;;;s7;;;s9;s10;;s7s13;;;;;;s3s15s16;s17s18s19;d2;s3s22;s4s8s13;s5s9s10;s6s11s12;s5s14;d4;d5;d6;s6s21;s1;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s23;s27;/rC:-1.9045,-6.0324,0;-.9536,-5.7233,0;-1.9018,-7.0339,0;-.6476,-4.7713,0;.8674,-1.4976,0;.8674,2.5126,0;1.9432,-4.7269,0;1.0767,-5.226,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;.7374,-3.6421,0;1.7334,-3.7476,0;-3.905,-7.2566,0;-4.1242,-8.6537,0;1.7334,5.0126,0;.7334,4.0126,0;2.7334,4.0126,0;-3.316,-8.0647,0;1.7334,4.0126,0;-.3606,-6.529,0;-.9492,-7.3431,0;.3299,-4.5603,0;.8674,-.4976,0;.8674,1.5126,0;1.7334,-1.9976,0;-1.319,-4.0303,0;.0014,-1.9976,0;.0014,3.0126,0;1.7334,3.0126,0;-2.3095,-5.7391,0;2.4186,-4.572,0;2.1465,-5.1837,0;1.371,-5.6302,0;.7062,-5.5617,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;.2618,-3.4879,0;.8414,-3.153,0;2.2306,-3.6949,0;-4.3091,-7.5511,0;-3.501,-6.9621,0;-4.1996,-6.8525,0;-3.8296,-9.0578,0;-4.4187,-8.2497,0;-4.5282,-8.9482,0;2.2334,5.0126,0;1.2334,5.0126,0;1.7334,5.5126,0;.7334,4.5126,0;.7334,3.5126,0;.2334,4.0126,0;2.7334,3.5126,0;2.7334,4.5126,0;3.2334,4.0126,0;-3.0215,-8.4688,0;-.794,-7.8185,0;2.1664,-1.7476,0; |
Duplicates | CHEMBL5199702_t0 |
mol2_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199702_t0.mol2 |
pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199702_t0.pdbqt |
sdf_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199702_t0.sdf |