CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197903_p0 (2540810)

Formula C₂₀H₂₀N₄

MW 316.4

InChIKey GLHJRDPHXHIQEA-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 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.21

logP 4.40158

PSA 67.63

MR 96.6814

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 94.37123

PM7_Total_Energy_ev -3470.27682

PM7_Electronic_Energy_ev -28160.33586

PM7_Dipole_Debye 6.65557

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.11

PM7_LUMO_Energy_ev -1.033

PM7_COSMO_Area_square_ang 345.96

PM7_COSMO_Volue_cubic_ang 407.28

PM7_Electron_Affinity_ev 1.033

PM7_Ionization_Energy_ev 9.11

PM7_Energy_Gap_ev 8.077

PM7_Global_Hardness_ev 4.0385

PM7_Global_Softness_ev 0.2476166893648632

PM7_Chemical_Potential_ev -5.0715

PM7_Electronigativity_ev 5.0715

PM7_Back_Donation_Energy_ev -1.009625

PM7_Electrophilicity_ev 3.1843645227188313

OPENEYE_Name 4-[5-[4-(aminomethyl)-2,6-dimethyl-phenyl]-3-methyl-imidazol-4-yl]benzonitrile

SMILES C(#N)c1ccc(cc1)c2c(ncn2C)c3c(cc(cc3C)CN)C

Canonical_SMILES NCc1cc(C)c(c(c1)C)c1ncn(c1c1ccc(cc1)C#N)C

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

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

AuxInfo 1/0/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)/rA:44nCCCCCCCCCCCCCCCCCCCCNNNNHHHHHHHHHHHHHHHHHHHH/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;/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;-2.8109,-3.8354,0;-5.7857,2.7298,0;1.0014,0,0;.5007,1.5426,0;-3.4033,-4.641,0;-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;-3.2137,-3.5392,0;-2.4081,-4.1316,0;-3.9002,-4.5859,0;-3.2025,-5.099,0;

Duplicates CHEMBL5197903_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197903_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197903_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197903_p0.sdf

Formula	C₂₀H₂₀N₄
MW	316.4
InChIKey	GLHJRDPHXHIQEA-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	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.21
logP	4.40158
PSA	67.63
MR	96.6814
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	94.37123
PM7_Total_Energy_ev	-3470.27682
PM7_Electronic_Energy_ev	-28160.33586
PM7_Dipole_Debye	6.65557
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.11
PM7_LUMO_Energy_ev	-1.033
PM7_COSMO_Area_square_ang	345.96
PM7_COSMO_Volue_cubic_ang	407.28
PM7_Electron_Affinity_ev	1.033
PM7_Ionization_Energy_ev	9.11
PM7_Energy_Gap_ev	8.077
PM7_Global_Hardness_ev	4.0385
PM7_Global_Softness_ev	0.2476166893648632
PM7_Chemical_Potential_ev	-5.0715
PM7_Electronigativity_ev	5.0715
PM7_Back_Donation_Energy_ev	-1.009625
PM7_Electrophilicity_ev	3.1843645227188313
OPENEYE_Name	4-[5-[4-(aminomethyl)-2,6-dimethyl-phenyl]-3-methyl-imidazol-4-yl]benzonitrile
SMILES	C(#N)c1ccc(cc1)c2c(ncn2C)c3c(cc(cc3C)CN)C
Canonical_SMILES	NCc1cc(C)c(c(c1)C)c1ncn(c1c1ccc(cc1)C#N)C
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
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
AuxInfo	1/0/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)/rA:44nCCCCCCCCCCCCCCCCCCCCNNNNHHHHHHHHHHHHHHHHHHHH/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;/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;-2.8109,-3.8354,0;-5.7857,2.7298,0;1.0014,0,0;.5007,1.5426,0;-3.4033,-4.641,0;-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;-3.2137,-3.5392,0;-2.4081,-4.1316,0;-3.9002,-4.5859,0;-3.2025,-5.099,0;
Duplicates	CHEMBL5197903_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197903_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197903_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197903_p0.sdf