CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196588 (2539393)

Formula C₂₁H₁₆FN₅

MW 357.39

InChIKey AJUBCORVUHEBMP-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 27

Number_Rings 5

Number_Bonds 47

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.31

logP 4.4217

PSA 48.53

MR 103.778

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 107.12065

PM7_Total_Energy_ev -4189.59519

PM7_Electronic_Energy_ev -33092.88564

PM7_Dipole_Debye 7.25047

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.634

PM7_LUMO_Energy_ev -1.058

PM7_COSMO_Area_square_ang 352.47

PM7_COSMO_Volue_cubic_ang 411.46

PM7_Electron_Affinity_ev 1.058

PM7_Ionization_Energy_ev 8.634

PM7_Energy_Gap_ev 7.576

PM7_Global_Hardness_ev 3.788

PM7_Global_Softness_ev 0.26399155227032733

PM7_Chemical_Potential_ev -4.846

PM7_Electronigativity_ev 4.846

PM7_Back_Donation_Energy_ev -0.947

PM7_Electrophilicity_ev 3.0997513199577615

OPENEYE_Name 1-(4-fluorophenyl)-2-methyl-8-(1-methylpyrazol-4-yl)imidazo[4,5-c]quinoline

SMILES c1cc2c(cc1c3cnn(c3)C)c4c(cn2)nc(n4c5ccc(cc5)F)C

Canonical_SMILES Fc1ccc(cc1)n1c(C)nc2c1c1cc(ccc1nc2)c1cnn(c1)C

InChI 1/C21H16FN5/c1-13-25-20-11-23-19-8-3-14(15-10-24-26(2)12-15)9-18(19)21(20)27(13)17-6-4-16(22)5-7-17/h3-12H,1-2H3

InChI_3D 1S/C21H16FN5/c1-13-25-20-11-23-19-8-3-14(15-10-24-26(2)12-15)9-18(19)21(20)27(13)17-6-4-16(22)5-7-17/h3-12H,1-2H3

AuxInfo 1/0/N:20,21,1,5,6,3,4,2,7,8,9,10,19,12,13,18,17,11,14,15,16,27,22,23,24,25,26/E:(4,5)(6,7)/rA:43nCCCCCCCCCCCCCCCCCCCCCNNNNNFHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;;;;;s7;s1d7;s8d10s12;s2s11;d9;d11s15;s3d4;s5d6;;s19;;s9d14;d8;s15d19;s10s21s23;s16s17s19;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s20;s20;s20;s21;s21;s21;/rC:;.8679,-.4978,0;.6689,3.5942,0;1.962,4.751,0;-.0013,4.3433,0;1.2917,5.5002,0;.8679,1.5134,0;-1.7803,1.0949,0;3.4748,.0022,0;-.9763,2.4987,0;1.7358,1.0056,0;0,1.0056,0;-.8675,1.5031,0;1.7371,0,0;3.4726,1.0054,0;2.6012,1.5124,0;1.6472,3.8018,0;.3067,5.3001,0;3.817,2.5999,0;4.3198,3.4643,0;-2.3657,3.6175,0;2.6038,-.4989,0;-2.4554,1.8332,0;4.224,1.6775,0;-1.9564,2.7051,0;2.814,2.4976,0;-.36,6.0454,0;-.4327,-.2506,0;.8677,-.9978,0;.5136,3.1189,0;2.4515,4.8527,0;-.4904,4.2395,0;1.4492,5.9747,0;.8679,2.0134,0;-1.882,.6054,0;3.9079,-.2477,0;-.6058,2.8343,0;3.8876,3.7157,0;4.752,3.2129,0;4.5712,3.8965,0;-1.9095,3.8222,0;-2.8219,3.4129,0;-2.5703,4.0737,0;

Duplicates CHEMBL5196588

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196588.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196588.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196588.sdf

Formula	C₂₁H₁₆FN₅
MW	357.39
InChIKey	AJUBCORVUHEBMP-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	27
Number_Rings	5
Number_Bonds	47
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.31
logP	4.4217
PSA	48.53
MR	103.778
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	107.12065
PM7_Total_Energy_ev	-4189.59519
PM7_Electronic_Energy_ev	-33092.88564
PM7_Dipole_Debye	7.25047
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.634
PM7_LUMO_Energy_ev	-1.058
PM7_COSMO_Area_square_ang	352.47
PM7_COSMO_Volue_cubic_ang	411.46
PM7_Electron_Affinity_ev	1.058
PM7_Ionization_Energy_ev	8.634
PM7_Energy_Gap_ev	7.576
PM7_Global_Hardness_ev	3.788
PM7_Global_Softness_ev	0.26399155227032733
PM7_Chemical_Potential_ev	-4.846
PM7_Electronigativity_ev	4.846
PM7_Back_Donation_Energy_ev	-0.947
PM7_Electrophilicity_ev	3.0997513199577615
OPENEYE_Name	1-(4-fluorophenyl)-2-methyl-8-(1-methylpyrazol-4-yl)imidazo[4,5-c]quinoline
SMILES	c1cc2c(cc1c3cnn(c3)C)c4c(cn2)nc(n4c5ccc(cc5)F)C
Canonical_SMILES	Fc1ccc(cc1)n1c(C)nc2c1c1cc(ccc1nc2)c1cnn(c1)C
InChI	1/C21H16FN5/c1-13-25-20-11-23-19-8-3-14(15-10-24-26(2)12-15)9-18(19)21(20)27(13)17-6-4-16(22)5-7-17/h3-12H,1-2H3
InChI_3D	1S/C21H16FN5/c1-13-25-20-11-23-19-8-3-14(15-10-24-26(2)12-15)9-18(19)21(20)27(13)17-6-4-16(22)5-7-17/h3-12H,1-2H3
AuxInfo	1/0/N:20,21,1,5,6,3,4,2,7,8,9,10,19,12,13,18,17,11,14,15,16,27,22,23,24,25,26/E:(4,5)(6,7)/rA:43nCCCCCCCCCCCCCCCCCCCCCNNNNNFHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;;;;;s7;s1d7;s8d10s12;s2s11;d9;d11s15;s3d4;s5d6;;s19;;s9d14;d8;s15d19;s10s21s23;s16s17s19;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s20;s20;s20;s21;s21;s21;/rC:;.8679,-.4978,0;.6689,3.5942,0;1.962,4.751,0;-.0013,4.3433,0;1.2917,5.5002,0;.8679,1.5134,0;-1.7803,1.0949,0;3.4748,.0022,0;-.9763,2.4987,0;1.7358,1.0056,0;0,1.0056,0;-.8675,1.5031,0;1.7371,0,0;3.4726,1.0054,0;2.6012,1.5124,0;1.6472,3.8018,0;.3067,5.3001,0;3.817,2.5999,0;4.3198,3.4643,0;-2.3657,3.6175,0;2.6038,-.4989,0;-2.4554,1.8332,0;4.224,1.6775,0;-1.9564,2.7051,0;2.814,2.4976,0;-.36,6.0454,0;-.4327,-.2506,0;.8677,-.9978,0;.5136,3.1189,0;2.4515,4.8527,0;-.4904,4.2395,0;1.4492,5.9747,0;.8679,2.0134,0;-1.882,.6054,0;3.9079,-.2477,0;-.6058,2.8343,0;3.8876,3.7157,0;4.752,3.2129,0;4.5712,3.8965,0;-1.9095,3.8222,0;-2.8219,3.4129,0;-2.5703,4.0737,0;
Duplicates	CHEMBL5196588
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196588.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196588.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196588.sdf