CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197262 (2540122)

Formula C₂₁H₁₅FN₆

MW 370.39

InChIKey WRZJWDKMFQMSHP-TWSYTRIPNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 28

Number_Rings 5

Number_Bonds 47

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.51

logP 4.6416

PSA 82.51

MR 106.725

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 100.63259

PM7_Total_Energy_ev -4363.11644

PM7_Electronic_Energy_ev -34462.12427

PM7_Dipole_Debye 4.83962

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.862

PM7_LUMO_Energy_ev -1.139

PM7_COSMO_Area_square_ang 358.24

PM7_COSMO_Volue_cubic_ang 415.63

PM7_Electron_Affinity_ev 1.139

PM7_Ionization_Energy_ev 8.862

PM7_Energy_Gap_ev 7.723

PM7_Global_Hardness_ev 3.8615

PM7_Global_Softness_ev 0.25896672277612326

PM7_Chemical_Potential_ev -5.0005

PM7_Electronigativity_ev 5.0005

PM7_Back_Donation_Energy_ev -0.965375

PM7_Electrophilicity_ev 3.2377314838793216

OPENEYE_Name 5-[1-(4-fluorophenyl)-2-methyl-imidazo[4,5-c]quinolin-8-yl]pyrimidin-2-amine

SMILES c1cc2c(cc1c3cnc(nc3)N)c4c(cn2)nc(n4c5ccc(cc5)F)C

Canonical_SMILES Fc1ccc(cc1)n1c(C)nc2c1c1cc(ccc1nc2)c1cnc(nc1)N

InChI 1/C21H15FN6/c1-12-27-19-11-24-18-7-2-13(14-9-25-21(23)26-10-14)8-17(18)20(19)28(12)16-5-3-15(22)4-6-16/h2-11H,1H3,(H2,23,25,26)/f/h23H2

InChI_3D 1S/C21H15FN6/c1-12-27-19-11-24-18-7-2-13(14-9-25-21(23)26-10-14)8-17(18)20(19)28(12)16-5-3-15(22)4-6-16/h2-11H,1H3,(H2,23,25,26)

AuxInfo 1/1/N:21,1,5,6,3,4,2,7,8,9,10,19,12,13,18,17,11,14,15,16,20,28,27,22,23,24,25,26/E:(3,4)(5,6)(9,10)(25,26)/F:m/E:m/rA:43nCCCCCCCCCCCCCCCCCCCCCNNNNNNFHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;;;;;s7;s1d7;d8s9s12;s2s11;d10;d11s15;s3d4;s5d6;;;s19;s10d14;s8d20;d9s20;s15d19;s16s17s19;s20;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s21;s21;s21;s27;s27;/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;-.8718,2.5082,0;-1.7327,1.0018,0;3.4748,.0022,0;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;-2.6065,2.5008,0;4.3198,3.4643,0;2.6038,-.4989,0;-1.7413,3.012,0;-2.6023,1.4957,0;4.224,1.6775,0;2.814,2.4976,0;-3.4761,2.9945,0;-.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;-.4391,2.7588,0;-1.7306,.5018,0;3.9079,-.2477,0;3.8876,3.7157,0;4.752,3.2129,0;4.5712,3.8965,0;-3.4797,3.4945,0;-3.9073,2.7415,0;

Duplicates CHEMBL5197262

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197262.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197262.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197262.sdf

Formula	C₂₁H₁₅FN₆
MW	370.39
InChIKey	WRZJWDKMFQMSHP-TWSYTRIPNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	28
Number_Rings	5
Number_Bonds	47
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.51
logP	4.6416
PSA	82.51
MR	106.725
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	100.63259
PM7_Total_Energy_ev	-4363.11644
PM7_Electronic_Energy_ev	-34462.12427
PM7_Dipole_Debye	4.83962
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.862
PM7_LUMO_Energy_ev	-1.139
PM7_COSMO_Area_square_ang	358.24
PM7_COSMO_Volue_cubic_ang	415.63
PM7_Electron_Affinity_ev	1.139
PM7_Ionization_Energy_ev	8.862
PM7_Energy_Gap_ev	7.723
PM7_Global_Hardness_ev	3.8615
PM7_Global_Softness_ev	0.25896672277612326
PM7_Chemical_Potential_ev	-5.0005
PM7_Electronigativity_ev	5.0005
PM7_Back_Donation_Energy_ev	-0.965375
PM7_Electrophilicity_ev	3.2377314838793216
OPENEYE_Name	5-[1-(4-fluorophenyl)-2-methyl-imidazo[4,5-c]quinolin-8-yl]pyrimidin-2-amine
SMILES	c1cc2c(cc1c3cnc(nc3)N)c4c(cn2)nc(n4c5ccc(cc5)F)C
Canonical_SMILES	Fc1ccc(cc1)n1c(C)nc2c1c1cc(ccc1nc2)c1cnc(nc1)N
InChI	1/C21H15FN6/c1-12-27-19-11-24-18-7-2-13(14-9-25-21(23)26-10-14)8-17(18)20(19)28(12)16-5-3-15(22)4-6-16/h2-11H,1H3,(H2,23,25,26)/f/h23H2
InChI_3D	1S/C21H15FN6/c1-12-27-19-11-24-18-7-2-13(14-9-25-21(23)26-10-14)8-17(18)20(19)28(12)16-5-3-15(22)4-6-16/h2-11H,1H3,(H2,23,25,26)
AuxInfo	1/1/N:21,1,5,6,3,4,2,7,8,9,10,19,12,13,18,17,11,14,15,16,20,28,27,22,23,24,25,26/E:(3,4)(5,6)(9,10)(25,26)/F:m/E:m/rA:43nCCCCCCCCCCCCCCCCCCCCCNNNNNNFHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;;;;;s7;s1d7;d8s9s12;s2s11;d10;d11s15;s3d4;s5d6;;;s19;s10d14;s8d20;d9s20;s15d19;s16s17s19;s20;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s21;s21;s21;s27;s27;/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;-.8718,2.5082,0;-1.7327,1.0018,0;3.4748,.0022,0;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;-2.6065,2.5008,0;4.3198,3.4643,0;2.6038,-.4989,0;-1.7413,3.012,0;-2.6023,1.4957,0;4.224,1.6775,0;2.814,2.4976,0;-3.4761,2.9945,0;-.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;-.4391,2.7588,0;-1.7306,.5018,0;3.9079,-.2477,0;3.8876,3.7157,0;4.752,3.2129,0;4.5712,3.8965,0;-3.4797,3.4945,0;-3.9073,2.7415,0;
Duplicates	CHEMBL5197262
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197262.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197262.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197262.sdf