CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194309_p0 (2536913)

Formula C₁₈H₁₅FN₄

MW 306.34

InChIKey SNEMVSDCWLRRNB-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 40

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 2.76

logP 3.92388

PSA 67.63

MR 86.7074

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 68.33709

PM7_Total_Energy_ev -3622.1903

PM7_Electronic_Energy_ev -25978.96211

PM7_Dipole_Debye 5.58519

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.289

PM7_LUMO_Energy_ev -1.115

PM7_COSMO_Area_square_ang 327.94

PM7_COSMO_Volue_cubic_ang 371.56

PM7_Electron_Affinity_ev 1.115

PM7_Ionization_Energy_ev 9.289

PM7_Energy_Gap_ev 8.174

PM7_Global_Hardness_ev 4.087

PM7_Global_Softness_ev 0.24467824810374358

PM7_Chemical_Potential_ev -5.202

PM7_Electronigativity_ev 5.202

PM7_Back_Donation_Energy_ev -1.02175

PM7_Electrophilicity_ev 3.310595057499388

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

SMILES C(#N)c1ccc(cc1)c2c(ncn2C)c3ccc(cc3F)CN

Canonical_SMILES NCc1ccc(c(c1)F)c1ncn(c1c1ccc(cc1)C#N)C

InChI 1/C18H15FN4/c1-23-11-22-17(15-7-4-13(10-21)8-16(15)19)18(23)14-5-2-12(9-20)3-6-14/h2-8,11H,10,21H2,1H3

InChI_3D 1S/C18H15FN4/c1-23-11-22-17(15-7-4-13(10-21)8-16(15)19)18(23)14-5-2-12(9-20)3-6-14/h2-8,11H,10,21H2,1H3

AuxInfo 1/0/N:17,2,3,7,4,5,6,8,1,18,9,10,13,11,12,14,15,16,23,19,22,20,21/E:(2,3)(5,6)/rA:38nCCCCCCCCCCCCCCCCCCNNNNFHHHHHHHHHHHHHHH/rB:;;d2;s3;;d6;;;s1s2d3;s4d5;s6;s7d8;s8d12;s12;s11d15;;s13;t1;d9s15;s9s16s17;s18;s14;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s17;s18;s18;s22;s22;/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;-1.5881,-.6989,0;-2.177,-1.5071,0;-.7776,-2.5329,0;1.3131,.9519,0;-3.8833,2.1125,0;-1.9711,1.492,0;-.5889,-.8082,0;-1.7768,-2.4236,0;-.1785,-1.7258,0;;-.3065,.9519,0;.4992,2.5426,0;-2.3692,-3.2292,0;-5.7857,2.7298,0;1.0014,0,0;.5007,1.5426,0;-2.9616,-4.0349,0;.8155,-1.8346,0;-3.2472,3.273,0;-4.0498,.7997,0;-1.8158,2.8097,0;-2.619,.3343,0;-1.7902,-.2415,0;-2.674,-1.4527,0;-.5775,-2.9912,0;1.7888,1.1058,0;-.0008,2.5418,0;.9992,2.5434,0;.4984,3.0426,0;-1.9664,-3.5254,0;-2.7721,-2.933,0;-2.7609,-4.4928,0;-3.4586,-3.9798,0;

Duplicates CHEMBL5194309_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194309_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194309_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194309_p0.sdf

Formula	C₁₈H₁₅FN₄
MW	306.34
InChIKey	SNEMVSDCWLRRNB-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	40
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	2.76
logP	3.92388
PSA	67.63
MR	86.7074
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	68.33709
PM7_Total_Energy_ev	-3622.1903
PM7_Electronic_Energy_ev	-25978.96211
PM7_Dipole_Debye	5.58519
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.289
PM7_LUMO_Energy_ev	-1.115
PM7_COSMO_Area_square_ang	327.94
PM7_COSMO_Volue_cubic_ang	371.56
PM7_Electron_Affinity_ev	1.115
PM7_Ionization_Energy_ev	9.289
PM7_Energy_Gap_ev	8.174
PM7_Global_Hardness_ev	4.087
PM7_Global_Softness_ev	0.24467824810374358
PM7_Chemical_Potential_ev	-5.202
PM7_Electronigativity_ev	5.202
PM7_Back_Donation_Energy_ev	-1.02175
PM7_Electrophilicity_ev	3.310595057499388
OPENEYE_Name	4-[5-[4-(aminomethyl)-2-fluoro-phenyl]-3-methyl-imidazol-4-yl]benzonitrile
SMILES	C(#N)c1ccc(cc1)c2c(ncn2C)c3ccc(cc3F)CN
Canonical_SMILES	NCc1ccc(c(c1)F)c1ncn(c1c1ccc(cc1)C#N)C
InChI	1/C18H15FN4/c1-23-11-22-17(15-7-4-13(10-21)8-16(15)19)18(23)14-5-2-12(9-20)3-6-14/h2-8,11H,10,21H2,1H3
InChI_3D	1S/C18H15FN4/c1-23-11-22-17(15-7-4-13(10-21)8-16(15)19)18(23)14-5-2-12(9-20)3-6-14/h2-8,11H,10,21H2,1H3
AuxInfo	1/0/N:17,2,3,7,4,5,6,8,1,18,9,10,13,11,12,14,15,16,23,19,22,20,21/E:(2,3)(5,6)/rA:38nCCCCCCCCCCCCCCCCCCNNNNFHHHHHHHHHHHHHHH/rB:;;d2;s3;;d6;;;s1s2d3;s4d5;s6;s7d8;s8d12;s12;s11d15;;s13;t1;d9s15;s9s16s17;s18;s14;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s17;s18;s18;s22;s22;/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;-1.5881,-.6989,0;-2.177,-1.5071,0;-.7776,-2.5329,0;1.3131,.9519,0;-3.8833,2.1125,0;-1.9711,1.492,0;-.5889,-.8082,0;-1.7768,-2.4236,0;-.1785,-1.7258,0;;-.3065,.9519,0;.4992,2.5426,0;-2.3692,-3.2292,0;-5.7857,2.7298,0;1.0014,0,0;.5007,1.5426,0;-2.9616,-4.0349,0;.8155,-1.8346,0;-3.2472,3.273,0;-4.0498,.7997,0;-1.8158,2.8097,0;-2.619,.3343,0;-1.7902,-.2415,0;-2.674,-1.4527,0;-.5775,-2.9912,0;1.7888,1.1058,0;-.0008,2.5418,0;.9992,2.5434,0;.4984,3.0426,0;-1.9664,-3.5254,0;-2.7721,-2.933,0;-2.7609,-4.4928,0;-3.4586,-3.9798,0;
Duplicates	CHEMBL5194309_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194309_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194309_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194309_p0.sdf