CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104201_p0 (4348)

Formula C₂₀H₂₀N₄

MW 316.4

InChIKey BUGYAANIQPCORQ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 46

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.18

logP 3.69366

PSA 55.75

MR 98.116

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 130.2015

PM7_Total_Energy_ev -3468.88746

PM7_Electronic_Energy_ev -26147.20349

PM7_Dipole_Debye 10.81315

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.344

PM7_LUMO_Energy_ev -1.159

PM7_COSMO_Area_square_ang 365.69

PM7_COSMO_Volue_cubic_ang 408.65

PM7_Electron_Affinity_ev 1.159

PM7_Ionization_Energy_ev 9.344

PM7_Energy_Gap_ev 8.185

PM7_Global_Hardness_ev 4.0925

PM7_Global_Softness_ev 0.24434941967012827

PM7_Chemical_Potential_ev -5.2515

PM7_Electronigativity_ev 5.2515

PM7_Back_Donation_Energy_ev -1.023125

PM7_Electrophilicity_ev 3.369364966401955

OPENEYE_Name 2-[[1-(1-benzyl-4-piperidyl)pyrrol-3-yl]methylene]propanedinitrile

SMILES C(#N)C(=Cc1ccn(c1)C2CCN(CC2)Cc3ccccc3)C#N

Canonical_SMILES N#CC(=Cc1ccn(c1)C1CCN(CC1)Cc1ccccc1)C#N

InChI 1/C20H20N4/c21-13-19(14-22)12-18-6-11-24(16-18)20-7-9-23(10-8-20)15-17-4-2-1-3-5-17/h1-6,11-12,16,20H,7-10,15H2

InChI_3D 1S/C20H20N4/c21-13-19(14-22)12-18-6-11-24(16-18)20-7-9-23(10-8-20)15-17-4-2-1-3-5-17/h1-6,11-12,16,20H,7-10,15H2

AuxInfo 1/0/N:3,4,5,6,7,8,15,16,17,18,9,13,1,2,20,10,12,11,14,19,21,22,24,23/E:(2,3)(4,5)(7,8)(9,10)(13,14)(21,22)/rA:44nCCCCCCCCCCCCCCCCCCCCNNNNHHHHHHHHHHHHHHHHHHHH/rB:;;d3;s3;s4;d5;;d8;;s8d10;d6s7;s11;s1s2d13;;;s15;s16;s15s16;s12;t1;t2;s9s10s19;s17s18s20;s3;s4;s5;s6;s7;s8;s9;s10;s13;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s20;/rC:3.8912,-.7714,0;5.1327,-1.9792,0;0,6.0208,0;.8675,5.5233,0;-.8675,5.5233,0;.8675,4.5181,0;-.8675,4.5181,0;1.7278,-2.8468,0;.8825,-2.3126,0;2.1259,-1.2745,0;2.4966,-2.205,0;0,4.0104,0;3.4659,-2.4505,0;4.1633,-1.7337,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,3.0104,0;3.6191,.1908,0;6.102,-2.2247,0;1.1236,-1.3417,0;0,2.0104,0;0,6.5208,0;1.3001,5.7739,0;-1.3002,5.7739,0;1.3012,4.2694,0;-1.3012,4.2694,0;1.7607,-3.3457,0;.4185,-2.4989,0;2.3925,-.8515,0;3.602,-2.9316,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.321,-.3833,0;.5,3.0104,0;-.5,3.0104,0;

Duplicates CHEMBL104201_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104201_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104201_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104201_p0.sdf

Formula	C₂₀H₂₀N₄
MW	316.4
InChIKey	BUGYAANIQPCORQ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	46
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.18
logP	3.69366
PSA	55.75
MR	98.116
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	130.2015
PM7_Total_Energy_ev	-3468.88746
PM7_Electronic_Energy_ev	-26147.20349
PM7_Dipole_Debye	10.81315
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.344
PM7_LUMO_Energy_ev	-1.159
PM7_COSMO_Area_square_ang	365.69
PM7_COSMO_Volue_cubic_ang	408.65
PM7_Electron_Affinity_ev	1.159
PM7_Ionization_Energy_ev	9.344
PM7_Energy_Gap_ev	8.185
PM7_Global_Hardness_ev	4.0925
PM7_Global_Softness_ev	0.24434941967012827
PM7_Chemical_Potential_ev	-5.2515
PM7_Electronigativity_ev	5.2515
PM7_Back_Donation_Energy_ev	-1.023125
PM7_Electrophilicity_ev	3.369364966401955
OPENEYE_Name	2-[[1-(1-benzyl-4-piperidyl)pyrrol-3-yl]methylene]propanedinitrile
SMILES	C(#N)C(=Cc1ccn(c1)C2CCN(CC2)Cc3ccccc3)C#N
Canonical_SMILES	N#CC(=Cc1ccn(c1)C1CCN(CC1)Cc1ccccc1)C#N
InChI	1/C20H20N4/c21-13-19(14-22)12-18-6-11-24(16-18)20-7-9-23(10-8-20)15-17-4-2-1-3-5-17/h1-6,11-12,16,20H,7-10,15H2
InChI_3D	1S/C20H20N4/c21-13-19(14-22)12-18-6-11-24(16-18)20-7-9-23(10-8-20)15-17-4-2-1-3-5-17/h1-6,11-12,16,20H,7-10,15H2
AuxInfo	1/0/N:3,4,5,6,7,8,15,16,17,18,9,13,1,2,20,10,12,11,14,19,21,22,24,23/E:(2,3)(4,5)(7,8)(9,10)(13,14)(21,22)/rA:44nCCCCCCCCCCCCCCCCCCCCNNNNHHHHHHHHHHHHHHHHHHHH/rB:;;d3;s3;s4;d5;;d8;;s8d10;d6s7;s11;s1s2d13;;;s15;s16;s15s16;s12;t1;t2;s9s10s19;s17s18s20;s3;s4;s5;s6;s7;s8;s9;s10;s13;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s20;/rC:3.8912,-.7714,0;5.1327,-1.9792,0;0,6.0208,0;.8675,5.5233,0;-.8675,5.5233,0;.8675,4.5181,0;-.8675,4.5181,0;1.7278,-2.8468,0;.8825,-2.3126,0;2.1259,-1.2745,0;2.4966,-2.205,0;0,4.0104,0;3.4659,-2.4505,0;4.1633,-1.7337,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,3.0104,0;3.6191,.1908,0;6.102,-2.2247,0;1.1236,-1.3417,0;0,2.0104,0;0,6.5208,0;1.3001,5.7739,0;-1.3002,5.7739,0;1.3012,4.2694,0;-1.3012,4.2694,0;1.7607,-3.3457,0;.4185,-2.4989,0;2.3925,-.8515,0;3.602,-2.9316,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.321,-.3833,0;.5,3.0104,0;-.5,3.0104,0;
Duplicates	CHEMBL104201_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104201_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104201_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104201_p0.sdf