CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104201_p7 (4349)

Formula C₂₀H₂₁N₄

MW 317.41

InChIKey BUGYAANIQPCORQ-ZKTQOMRDNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 45

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 47

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.18

logP 3.90786

PSA 56.95

MR 99.0787

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 277.0565

PM7_Total_Energy_ev -3475.83605

PM7_Electronic_Energy_ev -26593.63663

PM7_Dipole_Debye 21.5124

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.756

PM7_LUMO_Energy_ev -4.323

PM7_COSMO_Area_square_ang 366.73

PM7_COSMO_Volue_cubic_ang 412.56

PM7_Electron_Affinity_ev 4.323

PM7_Ionization_Energy_ev 11.756

PM7_Energy_Gap_ev 7.433

PM7_Global_Hardness_ev 3.7165

PM7_Global_Softness_ev 0.26907036189963673

PM7_Chemical_Potential_ev -8.0395

PM7_Electronigativity_ev 8.0395

PM7_Back_Donation_Energy_ev -0.929125

PM7_Electrophilicity_ev 8.695487723664739

OPENEYE_Name 2-[[1-(1-benzylpiperidin-1-ium-4-yl)pyrrol-3-yl]methylene]propanedinitrile

SMILES C(#N)C(=Cc1ccn(c1)C2CC[NH+](CC2)Cc3ccccc3)C#N

Canonical_SMILES N#CC(=Cc1ccn(c1)[C@@H]1CC[N@H+](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/p+1/fC20H21N4/h23H/q+1

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/p+1

AuxInfo 1/1/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)/F:m/E:m/rA:45nCCCCCCCCCCCCCCCCCCCCNNNN+HHHHHHHHHHHHHHHHHHHHH/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;s24;/rC:3.8912,-.7714,0;5.1327,-1.9792,0;-3.0671,5.6511,0;-2.0831,5.8295,0;-3.41,4.7117,0;-1.4355,5.0607,0;-2.7624,3.9429,0;1.7278,-2.8468,0;.8825,-2.3126,0;2.1259,-1.2745,0;2.4966,-2.205,0;-1.7718,4.1135,0;3.4659,-2.4505,0;4.1633,-1.7337,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-1.1275,3.3488,0;3.6191,.1908,0;6.102,-2.2247,0;1.1236,-1.3417,0;0,2.0104,0;-3.3892,6.0334,0;-1.9137,6.2999,0;-3.9024,4.6246,0;-.9435,5.15,0;-2.9338,3.4732,0;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;-.7451,3.6709,0;-1.5099,3.0266,0;.3221,2.3928,0;

Duplicates CHEMBL104201_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104201_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104201_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104201_p7.sdf

Formula	C₂₀H₂₁N₄
MW	317.41
InChIKey	BUGYAANIQPCORQ-ZKTQOMRDNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	45
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	47
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.18
logP	3.90786
PSA	56.95
MR	99.0787
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	277.0565
PM7_Total_Energy_ev	-3475.83605
PM7_Electronic_Energy_ev	-26593.63663
PM7_Dipole_Debye	21.5124
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.756
PM7_LUMO_Energy_ev	-4.323
PM7_COSMO_Area_square_ang	366.73
PM7_COSMO_Volue_cubic_ang	412.56
PM7_Electron_Affinity_ev	4.323
PM7_Ionization_Energy_ev	11.756
PM7_Energy_Gap_ev	7.433
PM7_Global_Hardness_ev	3.7165
PM7_Global_Softness_ev	0.26907036189963673
PM7_Chemical_Potential_ev	-8.0395
PM7_Electronigativity_ev	8.0395
PM7_Back_Donation_Energy_ev	-0.929125
PM7_Electrophilicity_ev	8.695487723664739
OPENEYE_Name	2-[[1-(1-benzylpiperidin-1-ium-4-yl)pyrrol-3-yl]methylene]propanedinitrile
SMILES	C(#N)C(=Cc1ccn(c1)C2CC[NH+](CC2)Cc3ccccc3)C#N
Canonical_SMILES	N#CC(=Cc1ccn(c1)[C@@H]1CC[N@H+](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/p+1/fC20H21N4/h23H/q+1
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/p+1
AuxInfo	1/1/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)/F:m/E:m/rA:45nCCCCCCCCCCCCCCCCCCCCNNNN+HHHHHHHHHHHHHHHHHHHHH/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;s24;/rC:3.8912,-.7714,0;5.1327,-1.9792,0;-3.0671,5.6511,0;-2.0831,5.8295,0;-3.41,4.7117,0;-1.4355,5.0607,0;-2.7624,3.9429,0;1.7278,-2.8468,0;.8825,-2.3126,0;2.1259,-1.2745,0;2.4966,-2.205,0;-1.7718,4.1135,0;3.4659,-2.4505,0;4.1633,-1.7337,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;-1.1275,3.3488,0;3.6191,.1908,0;6.102,-2.2247,0;1.1236,-1.3417,0;0,2.0104,0;-3.3892,6.0334,0;-1.9137,6.2999,0;-3.9024,4.6246,0;-.9435,5.15,0;-2.9338,3.4732,0;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;-.7451,3.6709,0;-1.5099,3.0266,0;.3221,2.3928,0;
Duplicates	CHEMBL104201_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104201_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104201_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104201_p7.sdf