CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185342_p0 (2527122)

Formula C₂₃H₂₃FN₄O

MW 390.46

InChIKey VMCUPPLHFCZYRQ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 29

Number_Rings 5

Number_Bonds 56

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.99

logP 4.6092

PSA 54.18

MR 117.411

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 11.00852

PM7_Total_Energy_ev -4640.07047

PM7_Electronic_Energy_ev -39973.39008

PM7_Dipole_Debye 6.87584

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.771

PM7_LUMO_Energy_ev -0.912

PM7_COSMO_Area_square_ang 378.31

PM7_COSMO_Volue_cubic_ang 465.99

PM7_Electron_Affinity_ev 0.912

PM7_Ionization_Energy_ev 8.771

PM7_Energy_Gap_ev 7.859

PM7_Global_Hardness_ev 3.9295

PM7_Global_Softness_ev 0.2544853034737244

PM7_Chemical_Potential_ev -4.8415

PM7_Electronigativity_ev 4.8415

PM7_Back_Donation_Energy_ev -0.982375

PM7_Electrophilicity_ev 2.982583312126225

OPENEYE_Name 2-fluoro-5-[2-methyl-1-(1-methyl-4-piperidyl)imidazo[4,5-c]quinolin-8-yl]phenol

SMILES c1cc2c(cc1c3ccc(c(c3)O)F)c4c(cn2)nc(n4C5CCN(CC5)C)C

Canonical_SMILES CN1CCC(CC1)n1c(C)nc2c1c1cc(ccc1nc2)c1ccc(c(c1)O)F

InChI 1/C23H23FN4O/c1-14-26-21-13-25-20-6-4-15(16-3-5-19(24)22(29)12-16)11-18(20)23(21)28(14)17-7-9-27(2)10-8-17/h3-6,11-13,17,29H,7-10H2,1-2H3

InChI_3D 1S/C23H23FN4O/c1-14-26-21-13-25-20-6-4-15(16-3-5-19(24)22(29)12-16)11-18(20)23(21)28(14)17-7-9-27(2)10-8-17/h3-6,11-13,17,29H,7-10H2,1-2H3

AuxInfo 1/0/N:22,23,2,1,4,3,17,18,19,20,5,6,7,16,9,10,21,8,15,11,12,14,13,29,24,25,27,26,28/E:(7,8)(9,10)/rA:52nCCCCCCCCCCCCCCCCCCCCCCCNNNNOFHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;;s5;s1d5;s2d6s9;s3s8;d7;d8s12;s6;s4d14;;;;s17;s18;s17s18;s16;;s7d11;s12d16;s13s16s21;s19s20s23;s14;s15;s1;s2;s3;s4;s5;s6;s7;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s22;s22;s23;s23;s23;s28;/rC:;-1.7306,.9981,0;.8679,-.4978,0;-2.6026,1.4981,0;.8679,1.5134,0;-.8675,2.5031,0;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;-1.7394,3.0032,0;-2.6114,2.5033,0;3.817,2.5999,0;.7639,4.2707,0;2.4979,4.3274,0;.731,5.2754,0;2.4651,5.3321,0;1.6472,3.8018,0;4.3198,3.4643,0;1.5488,6.8106,0;2.6038,-.4989,0;4.224,1.6775,0;2.814,2.4976,0;1.5815,5.8112,0;-1.7394,4.0032,0;-3.4789,3.0007,0;-.4327,-.2506,0;-1.7284,.4981,0;.8677,-.9978,0;-3.0341,1.2456,0;.8679,2.0134,0;-.4348,2.7537,0;3.9079,-.2477,0;.6092,3.7952,0;.2688,4.3409,0;2.9873,4.4298,0;2.6833,3.863,0;.2419,5.1715,0;.5429,5.7386,0;2.6225,5.8066,0;2.9599,5.2604,0;1.3388,3.4082,0;3.8876,3.7157,0;4.752,3.2129,0;4.5712,3.8965,0;2.0485,6.827,0;1.049,6.7943,0;1.5324,7.3103,0;-2.1724,4.2532,0;

Duplicates CHEMBL5185342_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185342_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185342_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185342_p0.sdf

Formula	C₂₃H₂₃FN₄O
MW	390.46
InChIKey	VMCUPPLHFCZYRQ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	29
Number_Rings	5
Number_Bonds	56
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.99
logP	4.6092
PSA	54.18
MR	117.411
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	11.00852
PM7_Total_Energy_ev	-4640.07047
PM7_Electronic_Energy_ev	-39973.39008
PM7_Dipole_Debye	6.87584
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.771
PM7_LUMO_Energy_ev	-0.912
PM7_COSMO_Area_square_ang	378.31
PM7_COSMO_Volue_cubic_ang	465.99
PM7_Electron_Affinity_ev	0.912
PM7_Ionization_Energy_ev	8.771
PM7_Energy_Gap_ev	7.859
PM7_Global_Hardness_ev	3.9295
PM7_Global_Softness_ev	0.2544853034737244
PM7_Chemical_Potential_ev	-4.8415
PM7_Electronigativity_ev	4.8415
PM7_Back_Donation_Energy_ev	-0.982375
PM7_Electrophilicity_ev	2.982583312126225
OPENEYE_Name	2-fluoro-5-[2-methyl-1-(1-methyl-4-piperidyl)imidazo[4,5-c]quinolin-8-yl]phenol
SMILES	c1cc2c(cc1c3ccc(c(c3)O)F)c4c(cn2)nc(n4C5CCN(CC5)C)C
Canonical_SMILES	CN1CCC(CC1)n1c(C)nc2c1c1cc(ccc1nc2)c1ccc(c(c1)O)F
InChI	1/C23H23FN4O/c1-14-26-21-13-25-20-6-4-15(16-3-5-19(24)22(29)12-16)11-18(20)23(21)28(14)17-7-9-27(2)10-8-17/h3-6,11-13,17,29H,7-10H2,1-2H3
InChI_3D	1S/C23H23FN4O/c1-14-26-21-13-25-20-6-4-15(16-3-5-19(24)22(29)12-16)11-18(20)23(21)28(14)17-7-9-27(2)10-8-17/h3-6,11-13,17,29H,7-10H2,1-2H3
AuxInfo	1/0/N:22,23,2,1,4,3,17,18,19,20,5,6,7,16,9,10,21,8,15,11,12,14,13,29,24,25,27,26,28/E:(7,8)(9,10)/rA:52nCCCCCCCCCCCCCCCCCCCCCCCNNNNOFHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;;s5;s1d5;s2d6s9;s3s8;d7;d8s12;s6;s4d14;;;;s17;s18;s17s18;s16;;s7d11;s12d16;s13s16s21;s19s20s23;s14;s15;s1;s2;s3;s4;s5;s6;s7;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s22;s22;s23;s23;s23;s28;/rC:;-1.7306,.9981,0;.8679,-.4978,0;-2.6026,1.4981,0;.8679,1.5134,0;-.8675,2.5031,0;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;-1.7394,3.0032,0;-2.6114,2.5033,0;3.817,2.5999,0;.7639,4.2707,0;2.4979,4.3274,0;.731,5.2754,0;2.4651,5.3321,0;1.6472,3.8018,0;4.3198,3.4643,0;1.5488,6.8106,0;2.6038,-.4989,0;4.224,1.6775,0;2.814,2.4976,0;1.5815,5.8112,0;-1.7394,4.0032,0;-3.4789,3.0007,0;-.4327,-.2506,0;-1.7284,.4981,0;.8677,-.9978,0;-3.0341,1.2456,0;.8679,2.0134,0;-.4348,2.7537,0;3.9079,-.2477,0;.6092,3.7952,0;.2688,4.3409,0;2.9873,4.4298,0;2.6833,3.863,0;.2419,5.1715,0;.5429,5.7386,0;2.6225,5.8066,0;2.9599,5.2604,0;1.3388,3.4082,0;3.8876,3.7157,0;4.752,3.2129,0;4.5712,3.8965,0;2.0485,6.827,0;1.049,6.7943,0;1.5324,7.3103,0;-2.1724,4.2532,0;
Duplicates	CHEMBL5185342_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185342_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185342_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185342_p0.sdf