CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197903_p7 (2540811)

Formula C₂₀H₂₁N₄

MW 317.41

InChIKey GLHJRDPHXHIQEA-CTNHGQNQNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 45

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 47

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.21

logP 2.98448

PSA 69.25

MR 97.9391

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 239.42315

PM7_Total_Energy_ev -3477.31268

PM7_Electronic_Energy_ev -28459.62042

PM7_Dipole_Debye 16.08672

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.705

PM7_LUMO_Energy_ev -3.905

PM7_COSMO_Area_square_ang 349.61

PM7_COSMO_Volue_cubic_ang 408.79

PM7_Electron_Affinity_ev 3.905

PM7_Ionization_Energy_ev 11.705

PM7_Energy_Gap_ev 7.8

PM7_Global_Hardness_ev 3.9

PM7_Global_Softness_ev 0.2564102564102564

PM7_Chemical_Potential_ev -7.805

PM7_Electronigativity_ev 7.805

PM7_Back_Donation_Energy_ev -0.975

PM7_Electrophilicity_ev 7.810003205128205

OPENEYE_Name [4-[5-(4-cyanophenyl)-1-methyl-imidazol-4-yl]-3,5-dimethyl-phenyl]methylammonium

SMILES C(#N)c1ccc(cc1)c2c(ncn2C)c3c(cc(cc3C)C[NH3+])C

Canonical_SMILES N#Cc1ccc(cc1)c1n(C)cnc1c1c(C)cc(cc1C)C[NH3+]

InChI 1/C20H20N4/c1-13-8-16(11-22)9-14(2)18(13)19-20(24(3)12-23-19)17-6-4-15(10-21)5-7-17/h4-9,12H,11,22H2,1-3H3/p+1/fC20H21N4/h22H/q+1

InChI_3D 1S/C20H20N4/c1-13-8-16(11-22)9-14(2)18(13)19-20(24(3)12-23-19)17-6-4-15(10-21)5-7-17/h4-9,12H,11,22H2,1-3H3/p+1

AuxInfo 1/1/N:17,18,19,2,3,4,5,6,7,1,20,8,13,14,9,12,10,11,15,16,21,24,22,23/E:(1,2)(4,5)(6,7)(8,9)(13,14)/F:m/E:m/rA:45nCCCCCCCCCCCCCCCCCCCCNNNN+HHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;;;;s1s2d3;s4d5;;d6s7;s6d11;d7s11;s11;s10d15;s13;s14;;s12;t1;d8s15;s8s16s19;s20;s2;s3;s4;s5;s6;s7;s8;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s24;s24;s24;/rC:-4.8345,2.4212,0;-3.1423,2.7841,0;-3.6778,1.1339,0;-2.1862,2.4739,0;-2.7217,.8236,0;-2.6187,-2.1133,0;-1.2192,-3.1391,0;1.3131,.9519,0;-3.8833,2.1125,0;-1.9711,1.492,0;-1.0305,-1.4144,0;-2.2185,-3.0298,0;-2.0297,-1.3051,0;-.6202,-2.332,0;;-.3065,.9519,0;-2.4339,-.3904,0;.3739,-2.4408,0;.4992,2.5426,0;-3.2552,-4.4396,0;-5.7857,2.7298,0;1.0014,0,0;.5007,1.5426,0;-3.8476,-5.2453,0;-3.2472,3.273,0;-4.0498,.7997,0;-1.8158,2.8097,0;-2.619,.3343,0;-3.1157,-2.0589,0;-1.0192,-3.5973,0;1.7888,1.1058,0;-1.9765,-.1883,0;-2.8912,-.5925,0;-2.636,.067,0;.3195,-2.9378,0;.4283,-1.9437,0;.8709,-2.4952,0;-.0008,2.5418,0;.9992,2.5434,0;.4984,3.0426,0;-3.658,-4.1434,0;-2.8524,-4.7358,0;-4.2504,-4.9491,0;-3.4448,-5.5415,0;-4.1438,-5.6481,0;

Duplicates CHEMBL5197903_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197903_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197903_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197903_p7.sdf

Formula	C₂₀H₂₁N₄
MW	317.41
InChIKey	GLHJRDPHXHIQEA-CTNHGQNQNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	45
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	47
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.21
logP	2.98448
PSA	69.25
MR	97.9391
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	239.42315
PM7_Total_Energy_ev	-3477.31268
PM7_Electronic_Energy_ev	-28459.62042
PM7_Dipole_Debye	16.08672
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.705
PM7_LUMO_Energy_ev	-3.905
PM7_COSMO_Area_square_ang	349.61
PM7_COSMO_Volue_cubic_ang	408.79
PM7_Electron_Affinity_ev	3.905
PM7_Ionization_Energy_ev	11.705
PM7_Energy_Gap_ev	7.8
PM7_Global_Hardness_ev	3.9
PM7_Global_Softness_ev	0.2564102564102564
PM7_Chemical_Potential_ev	-7.805
PM7_Electronigativity_ev	7.805
PM7_Back_Donation_Energy_ev	-0.975
PM7_Electrophilicity_ev	7.810003205128205
OPENEYE_Name	[4-[5-(4-cyanophenyl)-1-methyl-imidazol-4-yl]-3,5-dimethyl-phenyl]methylammonium
SMILES	C(#N)c1ccc(cc1)c2c(ncn2C)c3c(cc(cc3C)C[NH3+])C
Canonical_SMILES	N#Cc1ccc(cc1)c1n(C)cnc1c1c(C)cc(cc1C)C[NH3+]
InChI	1/C20H20N4/c1-13-8-16(11-22)9-14(2)18(13)19-20(24(3)12-23-19)17-6-4-15(10-21)5-7-17/h4-9,12H,11,22H2,1-3H3/p+1/fC20H21N4/h22H/q+1
InChI_3D	1S/C20H20N4/c1-13-8-16(11-22)9-14(2)18(13)19-20(24(3)12-23-19)17-6-4-15(10-21)5-7-17/h4-9,12H,11,22H2,1-3H3/p+1
AuxInfo	1/1/N:17,18,19,2,3,4,5,6,7,1,20,8,13,14,9,12,10,11,15,16,21,24,22,23/E:(1,2)(4,5)(6,7)(8,9)(13,14)/F:m/E:m/rA:45nCCCCCCCCCCCCCCCCCCCCNNNN+HHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;;;;s1s2d3;s4d5;;d6s7;s6d11;d7s11;s11;s10d15;s13;s14;;s12;t1;d8s15;s8s16s19;s20;s2;s3;s4;s5;s6;s7;s8;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s24;s24;s24;/rC:-4.8345,2.4212,0;-3.1423,2.7841,0;-3.6778,1.1339,0;-2.1862,2.4739,0;-2.7217,.8236,0;-2.6187,-2.1133,0;-1.2192,-3.1391,0;1.3131,.9519,0;-3.8833,2.1125,0;-1.9711,1.492,0;-1.0305,-1.4144,0;-2.2185,-3.0298,0;-2.0297,-1.3051,0;-.6202,-2.332,0;;-.3065,.9519,0;-2.4339,-.3904,0;.3739,-2.4408,0;.4992,2.5426,0;-3.2552,-4.4396,0;-5.7857,2.7298,0;1.0014,0,0;.5007,1.5426,0;-3.8476,-5.2453,0;-3.2472,3.273,0;-4.0498,.7997,0;-1.8158,2.8097,0;-2.619,.3343,0;-3.1157,-2.0589,0;-1.0192,-3.5973,0;1.7888,1.1058,0;-1.9765,-.1883,0;-2.8912,-.5925,0;-2.636,.067,0;.3195,-2.9378,0;.4283,-1.9437,0;.8709,-2.4952,0;-.0008,2.5418,0;.9992,2.5434,0;.4984,3.0426,0;-3.658,-4.1434,0;-2.8524,-4.7358,0;-4.2504,-4.9491,0;-3.4448,-5.5415,0;-4.1438,-5.6481,0;
Duplicates	CHEMBL5197903_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197903_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197903_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197903_p7.sdf