CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103546_s0 (3648)

Formula C₂₃H₂₇N₅O₂

MW 405.5

InChIKey PZGKQRVXSWMARS-LNNLXFCONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 30

Number_Rings 3

Number_Bonds 59

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 7

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 0.68

logP 2.28548

PSA 89.33

MR 121.185

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 5.79026

PM7_Total_Energy_ev -4710.28624

PM7_Electronic_Energy_ev -40651.85504

PM7_Dipole_Debye 5.60082

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.245

PM7_LUMO_Energy_ev -0.557

PM7_COSMO_Area_square_ang 436.44

PM7_COSMO_Volue_cubic_ang 509.16

PM7_Electron_Affinity_ev 0.557

PM7_Ionization_Energy_ev 9.245

PM7_Energy_Gap_ev 8.688

PM7_Global_Hardness_ev 4.344

PM7_Global_Softness_ev 0.2302025782688766

PM7_Chemical_Potential_ev -4.901

PM7_Electronigativity_ev 4.901

PM7_Back_Donation_Energy_ev -1.086

PM7_Electrophilicity_ev 2.7647100598526704

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

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

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

InChI 1/C23H27N5O2/c1-17-19(9-6-10-26-17)21(16-24)27-11-13-28(14-12-27)22(29)15-20(23(30)25-2)18-7-4-3-5-8-18/h3-10,20-21H,11-15H2,1-2H3,(H,25,30)/f/h25H

InChI_3D 1S/C23H27N5O2/c1-17-19(9-6-10-26-17)21(16-24)27-11-13-28(14-12-27)22(29)15-20(23(30)25-2)18-7-4-3-5-8-18/h3-10,20-21H,11-15H2,1-2H3,(H,25,30)/t20-,21-/m1/s1

AuxInfo 1/1/N:19,20,2,3,4,5,6,7,8,9,17,18,15,16,21,1,12,10,11,23,22,13,14,24,28,25,27,26,29,30/E:(4,5)(7,8)(11,12)(13,14)/F:m/E:m/rA:57cCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;;s3;d4;d5;s5;d6s7;s8;d11;;;;;s15;s16;s12;;s13;s1s11;s10s14s21;t1;d9s12;s13s15s16;s17s18s22;s14s20;d13;d14;s2;s3;s4;s5;s6;s7;s8;s9;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s23;s28;/rC:1.2315,-.8691,0;8.9603,-4.0193,0;8.4616,-4.8861,0;8.4641,-3.1511,0;-.8675,.4975,0;7.4564,-4.8847,0;7.4589,-3.1497,0;;-.8675,1.5027,0;6.9499,-4.0164,0;.8675,.4975,0;.8675,1.5027,0;5.2028,-2.0139,0;5.1985,-5.0139,0;3.4722,-2.0138,0;4.3417,-.5126,0;2.6024,-1.51,0;3.472,-.0088,0;2.3856,2.3732,0;4.3303,-6.5126,0;5.2014,-3.0139,0;1.7328,-.0038,0;5.1999,-4.0139,0;.7303,-1.7344,0;0,2.0104,0;4.3375,-1.5126,0;2.5981,-.505,0;4.3317,-5.5126,0;6.0696,-1.5151,0;6.0638,-5.5151,0;9.4603,-4.0201,0;8.7116,-5.3191,0;8.7153,-2.7188,0;-1.3001,.2469,0;7.207,-5.318,0;7.2108,-2.7156,0;0,-.5,0;-1.3012,1.7514,0;3.7937,-2.3967,0;3.1506,-2.3966,0;4.5139,-.0432,0;4.8339,-.6011,0;2.4317,-1.9799,0;2.1098,-1.4243,0;3.1527,.3759,0;3.7947,.3731,0;2.1369,2.807,0;2.8194,2.6219,0;2.6343,1.9395,0;3.8303,-6.5119,0;4.8303,-6.5134,0;4.3295,-7.0126,0;5.7014,-3.0146,0;4.7014,-3.0132,0;1.9834,.4289,0;4.6999,-4.0132,0;3.8991,-5.262,0;

Duplicates CHEMBL103546_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103546_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103546_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103546_s0.sdf

Formula	C₂₃H₂₇N₅O₂
MW	405.5
InChIKey	PZGKQRVXSWMARS-LNNLXFCONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	30
Number_Rings	3
Number_Bonds	59
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	7
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	0.68
logP	2.28548
PSA	89.33
MR	121.185
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	5.79026
PM7_Total_Energy_ev	-4710.28624
PM7_Electronic_Energy_ev	-40651.85504
PM7_Dipole_Debye	5.60082
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.245
PM7_LUMO_Energy_ev	-0.557
PM7_COSMO_Area_square_ang	436.44
PM7_COSMO_Volue_cubic_ang	509.16
PM7_Electron_Affinity_ev	0.557
PM7_Ionization_Energy_ev	9.245
PM7_Energy_Gap_ev	8.688
PM7_Global_Hardness_ev	4.344
PM7_Global_Softness_ev	0.2302025782688766
PM7_Chemical_Potential_ev	-4.901
PM7_Electronigativity_ev	4.901
PM7_Back_Donation_Energy_ev	-1.086
PM7_Electrophilicity_ev	2.7647100598526704
OPENEYE_Name	(2~{R})-4-[4-[(~{S})-cyano-(2-methyl-3-pyridyl)methyl]piperazin-1-yl]-~{N}-methyl-4-oxo-2-phenyl-butanamide
SMILES	C(#N)C(c1cccnc1C)N2CCN(CC2)C(=O)CC(c3ccccc3)C(=O)NC
Canonical_SMILES	CNC(=O)[C@@H](c1ccccc1)CC(=O)N1CCN(CC1)[C@@H](c1cccnc1C)C#N
InChI	1/C23H27N5O2/c1-17-19(9-6-10-26-17)21(16-24)27-11-13-28(14-12-27)22(29)15-20(23(30)25-2)18-7-4-3-5-8-18/h3-10,20-21H,11-15H2,1-2H3,(H,25,30)/f/h25H
InChI_3D	1S/C23H27N5O2/c1-17-19(9-6-10-26-17)21(16-24)27-11-13-28(14-12-27)22(29)15-20(23(30)25-2)18-7-4-3-5-8-18/h3-10,20-21H,11-15H2,1-2H3,(H,25,30)/t20-,21-/m1/s1
AuxInfo	1/1/N:19,20,2,3,4,5,6,7,8,9,17,18,15,16,21,1,12,10,11,23,22,13,14,24,28,25,27,26,29,30/E:(4,5)(7,8)(11,12)(13,14)/F:m/E:m/rA:57cCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;s2;;s3;d4;d5;s5;d6s7;s8;d11;;;;;s15;s16;s12;;s13;s1s11;s10s14s21;t1;d9s12;s13s15s16;s17s18s22;s14s20;d13;d14;s2;s3;s4;s5;s6;s7;s8;s9;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s23;s28;/rC:1.2315,-.8691,0;8.9603,-4.0193,0;8.4616,-4.8861,0;8.4641,-3.1511,0;-.8675,.4975,0;7.4564,-4.8847,0;7.4589,-3.1497,0;;-.8675,1.5027,0;6.9499,-4.0164,0;.8675,.4975,0;.8675,1.5027,0;5.2028,-2.0139,0;5.1985,-5.0139,0;3.4722,-2.0138,0;4.3417,-.5126,0;2.6024,-1.51,0;3.472,-.0088,0;2.3856,2.3732,0;4.3303,-6.5126,0;5.2014,-3.0139,0;1.7328,-.0038,0;5.1999,-4.0139,0;.7303,-1.7344,0;0,2.0104,0;4.3375,-1.5126,0;2.5981,-.505,0;4.3317,-5.5126,0;6.0696,-1.5151,0;6.0638,-5.5151,0;9.4603,-4.0201,0;8.7116,-5.3191,0;8.7153,-2.7188,0;-1.3001,.2469,0;7.207,-5.318,0;7.2108,-2.7156,0;0,-.5,0;-1.3012,1.7514,0;3.7937,-2.3967,0;3.1506,-2.3966,0;4.5139,-.0432,0;4.8339,-.6011,0;2.4317,-1.9799,0;2.1098,-1.4243,0;3.1527,.3759,0;3.7947,.3731,0;2.1369,2.807,0;2.8194,2.6219,0;2.6343,1.9395,0;3.8303,-6.5119,0;4.8303,-6.5134,0;4.3295,-7.0126,0;5.7014,-3.0146,0;4.7014,-3.0132,0;1.9834,.4289,0;4.6999,-4.0132,0;3.8991,-5.262,0;
Duplicates	CHEMBL103546_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103546_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103546_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103546_s0.sdf