CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103171_s0 (3281)

Formula C₃₀H₃₃N₅O₃

MW 511.62

InChIKey UDXSGFBYAPASTK-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 71

Number_Heavy_Atoms 38

Number_Rings 4

Number_Bonds 74

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 8

HB_Donor 0

HB_Acceptor 4

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 2.92

logP 4.37468

PSA 89.77

MR 152.047

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -7.6147

PM7_Total_Energy_ev -5945.78384

PM7_Electronic_Energy_ev -59225.34837

PM7_Dipole_Debye 4.76328

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.254

PM7_LUMO_Energy_ev -0.509

PM7_COSMO_Area_square_ang 523.61

PM7_COSMO_Volue_cubic_ang 637.01

PM7_Electron_Affinity_ev 0.509

PM7_Ionization_Energy_ev 9.254

PM7_Energy_Gap_ev 8.745

PM7_Global_Hardness_ev 4.3725

PM7_Global_Softness_ev 0.22870211549456831

PM7_Chemical_Potential_ev -4.8815

PM7_Electronigativity_ev 4.8815

PM7_Back_Donation_Energy_ev -1.093125

PM7_Electrophilicity_ev 2.724876186392224

OPENEYE_Name methyl ~{N}-benzyl-~{N}-[(1~{R})-3-[4-[(~{S})-cyano-(2-methyl-3-pyridyl)methyl]piperazin-1-yl]-3-oxo-1-phenyl-propyl]carbamate

SMILES C(#N)C(c1cccnc1C)N2CCN(CC2)C(=O)CC(c3ccccc3)N(C(=O)OC)Cc4ccccc4

Canonical_SMILES COC(=O)N([C@@H](c1ccccc1)CC(=O)N1CCN(CC1)[C@@H](c1cccnc1C)C#N)Cc1ccccc1

InChI 1/C30H33N5O3/c1-23-26(14-9-15-32-23)28(21-31)33-16-18-34(19-17-33)29(36)20-27(25-12-7-4-8-13-25)35(30(37)38-2)22-24-10-5-3-6-11-24/h3-15,27-28H,16-20,22H2,1-2H3

InChI_3D 1S/C30H33N5O3/c1-23-26(14-9-15-32-23)28(21-31)33-16-18-34(19-17-33)29(36)20-27(25-12-7-4-8-13-25)35(30(37)38-2)22-24-10-5-3-6-11-24/h3-15,27-28H,16-20,22H2,1-2H3/t27-,28-/m1/s1

AuxInfo 1/0/N:25,26,2,3,4,5,6,7,8,9,10,11,12,13,14,23,24,21,22,28,1,27,18,15,16,17,30,29,19,20,31,32,34,33,35,36,37,38/E:(5,6)(7,8)(10,11)(12,13)(16,17)(18,19)/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s2;d3;s3;;s4;d5;s6;d7;d8;s8;d9s10;d11s12;s13;d17;;;;;s21;s22;s18;;s15;s19;s1s17;s16s28;t1;d14s18;s19s21s22;s23s24s29;s20s27s30;d19;d20;s20s26;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s29;s30;/rC:1.2315,-.8691,0;12.0944,-2.2649,0;5.7098,1.867,0;11.5982,-1.3967,0;11.5957,-3.1317,0;6.7099,1.8684,0;5.206,1.0031,0;-.8675,.4975,0;10.593,-1.3952,0;10.5905,-3.1302,0;7.2112,.9972,0;5.7074,.1319,0;;-.8675,1.5027,0;10.084,-2.262,0;6.7125,.1245,0;.8675,.4975,0;.8675,1.5027,0;5.8518,-2.3898,0;7.5828,-3.1244,0;4.3417,-.5126,0;3.4722,-2.0138,0;3.472,-.0088,0;2.6024,-1.51,0;2.3856,2.3732,0;7.5803,-4.8564,0;9.084,-2.2605,0;6.7185,-1.8911,0;1.7328,-.0038,0;7.5853,-1.3923,0;.7303,-1.7344,0;0,2.0104,0;4.3375,-1.5126,0;2.5981,-.505,0;8.084,-2.2591,0;5.8503,-3.3898,0;6.5828,-3.1229,0;8.0815,-3.9911,0;12.5944,-2.2656,0;5.4605,2.3004,0;11.8494,-.9644,0;11.8457,-3.5647,0;6.9599,2.3014,0;4.706,1.0046,0;-1.3001,.2469,0;10.3449,-.9611,0;10.3411,-3.5636,0;7.7112,.9979,0;5.4555,-.3001,0;0,-.5,0;-1.3012,1.7514,0;4.8339,-.6011,0;4.5139,-.0432,0;3.1506,-2.3966,0;3.7937,-2.3967,0;3.7947,.3731,0;3.1527,.3759,0;2.1098,-1.4243,0;2.4317,-1.9799,0;2.1369,2.807,0;2.8194,2.6219,0;2.6343,1.9395,0;8.0129,-5.1071,0;7.1476,-4.6058,0;7.3296,-5.2891,0;9.0848,-1.7605,0;9.0833,-2.7605,0;6.4692,-1.4577,0;6.9679,-2.3245,0;1.9834,.4289,0;8.0187,-1.143,0;

Duplicates CHEMBL103171_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103171_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103171_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103171_s0.sdf

Formula	C₃₀H₃₃N₅O₃
MW	511.62
InChIKey	UDXSGFBYAPASTK-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	71
Number_Heavy_Atoms	38
Number_Rings	4
Number_Bonds	74
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	8
HB_Donor	0
HB_Acceptor	4
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	2.92
logP	4.37468
PSA	89.77
MR	152.047
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-7.6147
PM7_Total_Energy_ev	-5945.78384
PM7_Electronic_Energy_ev	-59225.34837
PM7_Dipole_Debye	4.76328
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.254
PM7_LUMO_Energy_ev	-0.509
PM7_COSMO_Area_square_ang	523.61
PM7_COSMO_Volue_cubic_ang	637.01
PM7_Electron_Affinity_ev	0.509
PM7_Ionization_Energy_ev	9.254
PM7_Energy_Gap_ev	8.745
PM7_Global_Hardness_ev	4.3725
PM7_Global_Softness_ev	0.22870211549456831
PM7_Chemical_Potential_ev	-4.8815
PM7_Electronigativity_ev	4.8815
PM7_Back_Donation_Energy_ev	-1.093125
PM7_Electrophilicity_ev	2.724876186392224
OPENEYE_Name	methyl ~{N}-benzyl-~{N}-[(1~{R})-3-[4-[(~{S})-cyano-(2-methyl-3-pyridyl)methyl]piperazin-1-yl]-3-oxo-1-phenyl-propyl]carbamate
SMILES	C(#N)C(c1cccnc1C)N2CCN(CC2)C(=O)CC(c3ccccc3)N(C(=O)OC)Cc4ccccc4
Canonical_SMILES	COC(=O)N([C@@H](c1ccccc1)CC(=O)N1CCN(CC1)[C@@H](c1cccnc1C)C#N)Cc1ccccc1
InChI	1/C30H33N5O3/c1-23-26(14-9-15-32-23)28(21-31)33-16-18-34(19-17-33)29(36)20-27(25-12-7-4-8-13-25)35(30(37)38-2)22-24-10-5-3-6-11-24/h3-15,27-28H,16-20,22H2,1-2H3
InChI_3D	1S/C30H33N5O3/c1-23-26(14-9-15-32-23)28(21-31)33-16-18-34(19-17-33)29(36)20-27(25-12-7-4-8-13-25)35(30(37)38-2)22-24-10-5-3-6-11-24/h3-15,27-28H,16-20,22H2,1-2H3/t27-,28-/m1/s1
AuxInfo	1/0/N:25,26,2,3,4,5,6,7,8,9,10,11,12,13,14,23,24,21,22,28,1,27,18,15,16,17,30,29,19,20,31,32,34,33,35,36,37,38/E:(5,6)(7,8)(10,11)(12,13)(16,17)(18,19)/rA:71cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s2;d3;s3;;s4;d5;s6;d7;d8;s8;d9s10;d11s12;s13;d17;;;;;s21;s22;s18;;s15;s19;s1s17;s16s28;t1;d14s18;s19s21s22;s23s24s29;s20s27s30;d19;d20;s20s26;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s29;s30;/rC:1.2315,-.8691,0;12.0944,-2.2649,0;5.7098,1.867,0;11.5982,-1.3967,0;11.5957,-3.1317,0;6.7099,1.8684,0;5.206,1.0031,0;-.8675,.4975,0;10.593,-1.3952,0;10.5905,-3.1302,0;7.2112,.9972,0;5.7074,.1319,0;;-.8675,1.5027,0;10.084,-2.262,0;6.7125,.1245,0;.8675,.4975,0;.8675,1.5027,0;5.8518,-2.3898,0;7.5828,-3.1244,0;4.3417,-.5126,0;3.4722,-2.0138,0;3.472,-.0088,0;2.6024,-1.51,0;2.3856,2.3732,0;7.5803,-4.8564,0;9.084,-2.2605,0;6.7185,-1.8911,0;1.7328,-.0038,0;7.5853,-1.3923,0;.7303,-1.7344,0;0,2.0104,0;4.3375,-1.5126,0;2.5981,-.505,0;8.084,-2.2591,0;5.8503,-3.3898,0;6.5828,-3.1229,0;8.0815,-3.9911,0;12.5944,-2.2656,0;5.4605,2.3004,0;11.8494,-.9644,0;11.8457,-3.5647,0;6.9599,2.3014,0;4.706,1.0046,0;-1.3001,.2469,0;10.3449,-.9611,0;10.3411,-3.5636,0;7.7112,.9979,0;5.4555,-.3001,0;0,-.5,0;-1.3012,1.7514,0;4.8339,-.6011,0;4.5139,-.0432,0;3.1506,-2.3966,0;3.7937,-2.3967,0;3.7947,.3731,0;3.1527,.3759,0;2.1098,-1.4243,0;2.4317,-1.9799,0;2.1369,2.807,0;2.8194,2.6219,0;2.6343,1.9395,0;8.0129,-5.1071,0;7.1476,-4.6058,0;7.3296,-5.2891,0;9.0848,-1.7605,0;9.0833,-2.7605,0;6.4692,-1.4577,0;6.9679,-2.3245,0;1.9834,.4289,0;8.0187,-1.143,0;
Duplicates	CHEMBL103171_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103171_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103171_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103171_s0.sdf