CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195412_p0 (2538128)

Formula C₂₀H₁₉FN₄

MW 334.4

InChIKey QPYDNHCJSHYUMH-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 25

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 3.35

logP 4.54068

PSA 67.63

MR 96.6394

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 49.3372

PM7_Total_Energy_ev -3922.40383

PM7_Electronic_Energy_ev -30701.93518

PM7_Dipole_Debye 6.49606

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.217

PM7_LUMO_Energy_ev -1.294

PM7_COSMO_Area_square_ang 352.25

PM7_COSMO_Volue_cubic_ang 415.62

PM7_Electron_Affinity_ev 1.294

PM7_Ionization_Energy_ev 9.217

PM7_Energy_Gap_ev 7.923

PM7_Global_Hardness_ev 3.9615

PM7_Global_Softness_ev 0.25242963523917705

PM7_Chemical_Potential_ev -5.2555

PM7_Electronigativity_ev 5.2555

PM7_Back_Donation_Energy_ev -0.990375

PM7_Electrophilicity_ev 3.4860886343556734

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

SMILES C(#N)c1ccc(cc1F)c2c(ncn2C)c3c(cc(cc3C)CN)C

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

InChI 1/C20H19FN4/c1-12-6-14(9-22)7-13(2)18(12)19-20(25(3)11-24-19)15-4-5-16(10-23)17(21)8-15/h4-8,11H,9,22H2,1-3H3

InChI_3D 1S/C20H19FN4/c1-12-6-14(9-22)7-13(2)18(12)19-20(25(3)11-24-19)15-4-5-16(10-23)17(21)8-15/h4-8,11H,9,22H2,1-3H3

AuxInfo 1/0/N:17,18,19,3,2,5,6,4,20,1,7,12,13,11,9,8,14,10,15,16,25,24,21,22,23/E:(1,2)(6,7)(12,13)/rA:44nCCCCCCCCCCCCCCCCCCCCNNNNFHHHHHHHHHHHHHHHHHHH/rB:;d2;;;;;s1s2;s3d4;;d5s6;s5d10;d6s10;s4d8;s10;s9d15;s12;s13;;s11;t1;d7s15;s7s16s19;s20;s14;s2;s3;s4;s5;s6;s7;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s24;s24;/rC:-4.8308,2.4155,0;-3.6675,1.1282,0;-2.7149,.8237,0;-2.1819,2.4749,0;-2.6187,-2.1133,0;-1.2192,-3.1391,0;1.3131,.9519,0;-3.8783,2.111,0;-1.9711,1.492,0;-1.0305,-1.4144,0;-2.2185,-3.0298,0;-2.0297,-1.3051,0;-.6202,-2.332,0;-3.1365,2.7894,0;;-.3065,.9519,0;-2.4339,-.3904,0;.3739,-2.4408,0;.4992,2.5426,0;-2.8109,-3.8354,0;-5.7833,2.72,0;1.0014,0,0;.5007,1.5426,0;-3.4033,-4.641,0;-3.3462,3.7671,0;-4.0379,.7924,0;-2.6101,.3348,0;-1.8099,2.809,0;-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 CHEMBL5195412_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195412_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195412_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195412_p0.sdf

Formula	C₂₀H₁₉FN₄
MW	334.4
InChIKey	QPYDNHCJSHYUMH-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	25
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	3.35
logP	4.54068
PSA	67.63
MR	96.6394
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	49.3372
PM7_Total_Energy_ev	-3922.40383
PM7_Electronic_Energy_ev	-30701.93518
PM7_Dipole_Debye	6.49606
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.217
PM7_LUMO_Energy_ev	-1.294
PM7_COSMO_Area_square_ang	352.25
PM7_COSMO_Volue_cubic_ang	415.62
PM7_Electron_Affinity_ev	1.294
PM7_Ionization_Energy_ev	9.217
PM7_Energy_Gap_ev	7.923
PM7_Global_Hardness_ev	3.9615
PM7_Global_Softness_ev	0.25242963523917705
PM7_Chemical_Potential_ev	-5.2555
PM7_Electronigativity_ev	5.2555
PM7_Back_Donation_Energy_ev	-0.990375
PM7_Electrophilicity_ev	3.4860886343556734
OPENEYE_Name	4-[5-[4-(aminomethyl)-2,6-dimethyl-phenyl]-3-methyl-imidazol-4-yl]-2-fluoro-benzonitrile
SMILES	C(#N)c1ccc(cc1F)c2c(ncn2C)c3c(cc(cc3C)CN)C
Canonical_SMILES	NCc1cc(C)c(c(c1)C)c1ncn(c1c1ccc(c(c1)F)C#N)C
InChI	1/C20H19FN4/c1-12-6-14(9-22)7-13(2)18(12)19-20(25(3)11-24-19)15-4-5-16(10-23)17(21)8-15/h4-8,11H,9,22H2,1-3H3
InChI_3D	1S/C20H19FN4/c1-12-6-14(9-22)7-13(2)18(12)19-20(25(3)11-24-19)15-4-5-16(10-23)17(21)8-15/h4-8,11H,9,22H2,1-3H3
AuxInfo	1/0/N:17,18,19,3,2,5,6,4,20,1,7,12,13,11,9,8,14,10,15,16,25,24,21,22,23/E:(1,2)(6,7)(12,13)/rA:44nCCCCCCCCCCCCCCCCCCCCNNNNFHHHHHHHHHHHHHHHHHHH/rB:;d2;;;;;s1s2;s3d4;;d5s6;s5d10;d6s10;s4d8;s10;s9d15;s12;s13;;s11;t1;d7s15;s7s16s19;s20;s14;s2;s3;s4;s5;s6;s7;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s24;s24;/rC:-4.8308,2.4155,0;-3.6675,1.1282,0;-2.7149,.8237,0;-2.1819,2.4749,0;-2.6187,-2.1133,0;-1.2192,-3.1391,0;1.3131,.9519,0;-3.8783,2.111,0;-1.9711,1.492,0;-1.0305,-1.4144,0;-2.2185,-3.0298,0;-2.0297,-1.3051,0;-.6202,-2.332,0;-3.1365,2.7894,0;;-.3065,.9519,0;-2.4339,-.3904,0;.3739,-2.4408,0;.4992,2.5426,0;-2.8109,-3.8354,0;-5.7833,2.72,0;1.0014,0,0;.5007,1.5426,0;-3.4033,-4.641,0;-3.3462,3.7671,0;-4.0379,.7924,0;-2.6101,.3348,0;-1.8099,2.809,0;-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	CHEMBL5195412_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195412_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195412_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195412_p0.sdf