CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102666_s0 (2806)

Formula C₂₆H₃₃N₅O₃

MW 463.58

InChIKey SZADAQLHTITTHS-PKRZOPRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 67

Number_Heavy_Atoms 34

Number_Rings 3

Number_Bonds 69

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 8

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.68

logP 4.02168

PSA 98.56

MR 137.118

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -54.7272

PM7_Total_Energy_ev -5455.61924

PM7_Electronic_Energy_ev -50348.83167

PM7_Dipole_Debye 5.70609

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.387

PM7_LUMO_Energy_ev -0.626

PM7_COSMO_Area_square_ang 500.15

PM7_COSMO_Volue_cubic_ang 586.21

PM7_Electron_Affinity_ev 0.626

PM7_Ionization_Energy_ev 9.387

PM7_Energy_Gap_ev 8.761

PM7_Global_Hardness_ev 4.3805

PM7_Global_Softness_ev 0.2282844424152494

PM7_Chemical_Potential_ev -5.0065

PM7_Electronigativity_ev 5.0065

PM7_Back_Donation_Energy_ev -1.095125

PM7_Electrophilicity_ev 2.860979597077959

OPENEYE_Name ~{tert}-butyl ~{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)NC(=O)OC(C)(C)C

Canonical_SMILES N#C[C@H](c1cccnc1C)N1CCN(CC1)C(=O)C[C@H](c1ccccc1)NC(=O)OC(C)(C)C

InChI 1/C26H33N5O3/c1-19-21(11-8-12-28-19)23(18-27)30-13-15-31(16-14-30)24(32)17-22(20-9-6-5-7-10-20)29-25(33)34-26(2,3)4/h5-12,22-23H,13-17H2,1-4H3,(H,29,33)/f/h29H

InChI_3D 1S/C26H33N5O3/c1-19-21(11-8-12-28-19)23(18-27)30-13-15-31(16-14-30)24(32)17-22(20-9-6-5-7-10-20)29-25(33)34-26(2,3)4/h5-12,22-23H,13-17H2,1-4H3,(H,29,33)/t22-,23-/m1/s1

AuxInfo 1/1/N:19,20,21,22,2,3,4,5,6,7,8,9,17,18,15,16,23,1,12,10,11,25,24,13,14,26,27,28,31,30,29,32,33,34/E:(2,3,4)(6,7)(9,10)(13,14)(15,16)/F:m/E:m/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;;s3;d4;d5;s5;d6s7;s8;d11;;;;;s15;s16;s12;;;;s13;s1s11;s10s23;s20s21s22;t1;d9s12;s13s15s16;s17s18s24;s14s25;d13;d14;s14s26;s2;s3;s4;s5;s6;s7;s8;s9;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s25;s31;/rC:1.2315,-.8691,0;10.1956,.8591,0;10.1971,-.141,0;9.3318,1.3628,0;-.8675,.4975,0;9.3258,-.6423,0;8.4605,.8615,0;;-.8675,1.5027,0;8.4531,-.1436,0;.8675,.4975,0;.8675,1.5027,0;5.2028,-2.0139,0;6.9338,-2.7485,0;4.3417,-.5126,0;3.4722,-2.0138,0;3.472,-.0088,0;2.6024,-1.51,0;2.3856,2.3732,0;6.43,-5.3458,0;6.066,-3.9792,0;7.7966,-4.9818,0;6.0696,-1.5151,0;1.7328,-.0038,0;6.9363,-1.0164,0;6.9313,-4.4805,0;.7303,-1.7344,0;0,2.0104,0;4.3375,-1.5126,0;2.5981,-.505,0;7.4351,-1.8832,0;5.2014,-3.0139,0;5.9338,-2.747,0;7.4326,-3.6152,0;10.629,1.1084,0;10.6301,-.391,0;9.3332,1.8628,0;-1.3001,.2469,0;9.3266,-1.1423,0;8.0286,1.1134,0;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;6.8627,-5.5964,0;5.9974,-5.0952,0;6.1794,-5.7785,0;5.8154,-4.4119,0;6.3166,-3.5466,0;5.6333,-3.7286,0;7.546,-5.4144,0;8.0472,-4.5491,0;8.2292,-5.2324,0;5.8202,-1.0818,0;6.3189,-1.9485,0;1.9834,.4289,0;6.687,-.583,0;7.9351,-1.8839,0;

Duplicates CHEMBL102666_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102666_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102666_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102666_s0.sdf

Formula	C₂₆H₃₃N₅O₃
MW	463.58
InChIKey	SZADAQLHTITTHS-PKRZOPRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	67
Number_Heavy_Atoms	34
Number_Rings	3
Number_Bonds	69
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	8
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.68
logP	4.02168
PSA	98.56
MR	137.118
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-54.7272
PM7_Total_Energy_ev	-5455.61924
PM7_Electronic_Energy_ev	-50348.83167
PM7_Dipole_Debye	5.70609
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.387
PM7_LUMO_Energy_ev	-0.626
PM7_COSMO_Area_square_ang	500.15
PM7_COSMO_Volue_cubic_ang	586.21
PM7_Electron_Affinity_ev	0.626
PM7_Ionization_Energy_ev	9.387
PM7_Energy_Gap_ev	8.761
PM7_Global_Hardness_ev	4.3805
PM7_Global_Softness_ev	0.2282844424152494
PM7_Chemical_Potential_ev	-5.0065
PM7_Electronigativity_ev	5.0065
PM7_Back_Donation_Energy_ev	-1.095125
PM7_Electrophilicity_ev	2.860979597077959
OPENEYE_Name	~{tert}-butyl ~{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)NC(=O)OC(C)(C)C
Canonical_SMILES	N#C[C@H](c1cccnc1C)N1CCN(CC1)C(=O)C[C@H](c1ccccc1)NC(=O)OC(C)(C)C
InChI	1/C26H33N5O3/c1-19-21(11-8-12-28-19)23(18-27)30-13-15-31(16-14-30)24(32)17-22(20-9-6-5-7-10-20)29-25(33)34-26(2,3)4/h5-12,22-23H,13-17H2,1-4H3,(H,29,33)/f/h29H
InChI_3D	1S/C26H33N5O3/c1-19-21(11-8-12-28-19)23(18-27)30-13-15-31(16-14-30)24(32)17-22(20-9-6-5-7-10-20)29-25(33)34-26(2,3)4/h5-12,22-23H,13-17H2,1-4H3,(H,29,33)/t22-,23-/m1/s1
AuxInfo	1/1/N:19,20,21,22,2,3,4,5,6,7,8,9,17,18,15,16,23,1,12,10,11,25,24,13,14,26,27,28,31,30,29,32,33,34/E:(2,3,4)(6,7)(9,10)(13,14)(15,16)/F:m/E:m/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;;s3;d4;d5;s5;d6s7;s8;d11;;;;;s15;s16;s12;;;;s13;s1s11;s10s23;s20s21s22;t1;d9s12;s13s15s16;s17s18s24;s14s25;d13;d14;s14s26;s2;s3;s4;s5;s6;s7;s8;s9;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s25;s31;/rC:1.2315,-.8691,0;10.1956,.8591,0;10.1971,-.141,0;9.3318,1.3628,0;-.8675,.4975,0;9.3258,-.6423,0;8.4605,.8615,0;;-.8675,1.5027,0;8.4531,-.1436,0;.8675,.4975,0;.8675,1.5027,0;5.2028,-2.0139,0;6.9338,-2.7485,0;4.3417,-.5126,0;3.4722,-2.0138,0;3.472,-.0088,0;2.6024,-1.51,0;2.3856,2.3732,0;6.43,-5.3458,0;6.066,-3.9792,0;7.7966,-4.9818,0;6.0696,-1.5151,0;1.7328,-.0038,0;6.9363,-1.0164,0;6.9313,-4.4805,0;.7303,-1.7344,0;0,2.0104,0;4.3375,-1.5126,0;2.5981,-.505,0;7.4351,-1.8832,0;5.2014,-3.0139,0;5.9338,-2.747,0;7.4326,-3.6152,0;10.629,1.1084,0;10.6301,-.391,0;9.3332,1.8628,0;-1.3001,.2469,0;9.3266,-1.1423,0;8.0286,1.1134,0;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;6.8627,-5.5964,0;5.9974,-5.0952,0;6.1794,-5.7785,0;5.8154,-4.4119,0;6.3166,-3.5466,0;5.6333,-3.7286,0;7.546,-5.4144,0;8.0472,-4.5491,0;8.2292,-5.2324,0;5.8202,-1.0818,0;6.3189,-1.9485,0;1.9834,.4289,0;6.687,-.583,0;7.9351,-1.8839,0;
Duplicates	CHEMBL102666_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102666_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102666_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102500-0000102749/CHEMBL102666_s0.sdf