CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192019 (2534374)

Formula C₂₃H₂₀N₄

MW 352.44

InChIKey GDUWTNSBKPOWRR-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 50

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.21

logP 5.55918

PSA 67.63

MR 110.918

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 112.78643

PM7_Total_Energy_ev -3838.65129

PM7_Electronic_Energy_ev -33262.24104

PM7_Dipole_Debye 2.99284

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.133

PM7_LUMO_Energy_ev -1.447

PM7_COSMO_Area_square_ang 359.38

PM7_COSMO_Volue_cubic_ang 442.39

PM7_Electron_Affinity_ev 1.447

PM7_Ionization_Energy_ev 8.133

PM7_Energy_Gap_ev 6.686

PM7_Global_Hardness_ev 3.343

PM7_Global_Softness_ev 0.2991325157044571

PM7_Chemical_Potential_ev -4.79

PM7_Electronigativity_ev 4.79

PM7_Back_Donation_Energy_ev -0.83575

PM7_Electrophilicity_ev 3.4316631767873167

OPENEYE_Name 4-[5-(4-amino-2,6-dimethyl-phenyl)-3-methyl-imidazol-4-yl]naphthalene-1-carbonitrile

SMILES C(#N)c1ccc(c2c1cccc2)c3c(ncn3C)c4c(cc(cc4C)N)C

Canonical_SMILES N#Cc1ccc(c2c1cccc2)c1n(C)cnc1c1c(C)cc(cc1C)N

InChI 1/C23H20N4/c1-14-10-17(25)11-15(2)21(14)22-23(27(3)13-26-22)20-9-8-16(12-24)18-6-4-5-7-19(18)20/h4-11,13H,25H2,1-3H3

InChI_3D 1S/C23H20N4/c1-14-10-17(25)11-15(2)21(14)22-23(27(3)13-26-22)20-9-8-16(12-24)18-6-4-5-7-19(18)20/h4-11,13H,25H2,1-3H3

AuxInfo 1/0/N:21,22,23,2,3,5,6,4,7,8,9,1,10,16,17,11,18,12,13,14,15,19,20,24,27,25,26/E:(1,2)(10,11)(14,15)/rA:47nCCCCCCCCCCCCCCCCCCCCCCCNNNNHHHHHHHHHHHHHHHHHHHH/rB:;d2;;s2;s3;s4;;;;s1d4;d5s11;d6s12;d7s13;;d8s15;s9d15;s8d9;s15;s14d19;s16;s17;;t1;d10s19;s10s20s23;s18;s2;s3;s4;s5;s6;s7;s8;s9;s10;s21;s21;s21;s22;s22;s22;s23;s23;s23;s27;s27;/rC:-4.8336,2.4268,0;-2.5989,4.4347,0;-1.6431,4.1218,0;-3.6781,1.1318,0;-3.3421,3.7648,0;-1.4306,3.1389,0;-2.722,.82,0;-1.2142,-3.1398,0;-2.6165,-2.1181,0;1.3131,.9519,0;-3.8833,2.1155,0;-3.1395,2.7839,0;-2.1833,2.4721,0;-1.9711,1.492,0;-1.0305,-1.4144,0;-.6223,-2.3273,0;-2.0246,-1.3057,0;-2.2143,-3.0393,0;;-.3065,.9519,0;.3722,-2.4318,0;-2.4288,-.391,0;.4992,2.5426,0;-5.7839,2.7381,0;1.0014,0,0;.5007,1.5426,0;-2.8032,-3.8475,0;-2.7024,4.9239,0;-1.2718,4.4566,0;-4.0505,.7981,0;-3.8172,3.9206,0;-.9555,2.9833,0;-2.619,.3308,0;-1.0101,-3.5962,0;-3.1136,-2.0637,0;1.7888,1.1058,0;.4244,-1.9345,0;.32,-2.929,0;.8695,-2.484,0;-2.8861,-.5931,0;-1.9715,-.1889,0;-2.6309,.0663,0;-.0008,2.5418,0;.9992,2.5434,0;.4984,3.0426,0;-2.6004,-4.3046,0;-3.3004,-3.7946,0;

Duplicates CHEMBL5192019

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192019.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192019.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192019.sdf

Formula	C₂₃H₂₀N₄
MW	352.44
InChIKey	GDUWTNSBKPOWRR-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	50
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.21
logP	5.55918
PSA	67.63
MR	110.918
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	112.78643
PM7_Total_Energy_ev	-3838.65129
PM7_Electronic_Energy_ev	-33262.24104
PM7_Dipole_Debye	2.99284
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.133
PM7_LUMO_Energy_ev	-1.447
PM7_COSMO_Area_square_ang	359.38
PM7_COSMO_Volue_cubic_ang	442.39
PM7_Electron_Affinity_ev	1.447
PM7_Ionization_Energy_ev	8.133
PM7_Energy_Gap_ev	6.686
PM7_Global_Hardness_ev	3.343
PM7_Global_Softness_ev	0.2991325157044571
PM7_Chemical_Potential_ev	-4.79
PM7_Electronigativity_ev	4.79
PM7_Back_Donation_Energy_ev	-0.83575
PM7_Electrophilicity_ev	3.4316631767873167
OPENEYE_Name	4-[5-(4-amino-2,6-dimethyl-phenyl)-3-methyl-imidazol-4-yl]naphthalene-1-carbonitrile
SMILES	C(#N)c1ccc(c2c1cccc2)c3c(ncn3C)c4c(cc(cc4C)N)C
Canonical_SMILES	N#Cc1ccc(c2c1cccc2)c1n(C)cnc1c1c(C)cc(cc1C)N
InChI	1/C23H20N4/c1-14-10-17(25)11-15(2)21(14)22-23(27(3)13-26-22)20-9-8-16(12-24)18-6-4-5-7-19(18)20/h4-11,13H,25H2,1-3H3
InChI_3D	1S/C23H20N4/c1-14-10-17(25)11-15(2)21(14)22-23(27(3)13-26-22)20-9-8-16(12-24)18-6-4-5-7-19(18)20/h4-11,13H,25H2,1-3H3
AuxInfo	1/0/N:21,22,23,2,3,5,6,4,7,8,9,1,10,16,17,11,18,12,13,14,15,19,20,24,27,25,26/E:(1,2)(10,11)(14,15)/rA:47nCCCCCCCCCCCCCCCCCCCCCCCNNNNHHHHHHHHHHHHHHHHHHHH/rB:;d2;;s2;s3;s4;;;;s1d4;d5s11;d6s12;d7s13;;d8s15;s9d15;s8d9;s15;s14d19;s16;s17;;t1;d10s19;s10s20s23;s18;s2;s3;s4;s5;s6;s7;s8;s9;s10;s21;s21;s21;s22;s22;s22;s23;s23;s23;s27;s27;/rC:-4.8336,2.4268,0;-2.5989,4.4347,0;-1.6431,4.1218,0;-3.6781,1.1318,0;-3.3421,3.7648,0;-1.4306,3.1389,0;-2.722,.82,0;-1.2142,-3.1398,0;-2.6165,-2.1181,0;1.3131,.9519,0;-3.8833,2.1155,0;-3.1395,2.7839,0;-2.1833,2.4721,0;-1.9711,1.492,0;-1.0305,-1.4144,0;-.6223,-2.3273,0;-2.0246,-1.3057,0;-2.2143,-3.0393,0;;-.3065,.9519,0;.3722,-2.4318,0;-2.4288,-.391,0;.4992,2.5426,0;-5.7839,2.7381,0;1.0014,0,0;.5007,1.5426,0;-2.8032,-3.8475,0;-2.7024,4.9239,0;-1.2718,4.4566,0;-4.0505,.7981,0;-3.8172,3.9206,0;-.9555,2.9833,0;-2.619,.3308,0;-1.0101,-3.5962,0;-3.1136,-2.0637,0;1.7888,1.1058,0;.4244,-1.9345,0;.32,-2.929,0;.8695,-2.484,0;-2.8861,-.5931,0;-1.9715,-.1889,0;-2.6309,.0663,0;-.0008,2.5418,0;.9992,2.5434,0;.4984,3.0426,0;-2.6004,-4.3046,0;-3.3004,-3.7946,0;
Duplicates	CHEMBL5192019
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192019.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192019.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192000-0005192249/CHEMBL5192019.sdf