CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188865 (2530876)

Formula C₂₂H₁₇FN₄O

MW 372.4

InChIKey BKRGETUCKZEDSQ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 28

Number_Rings 5

Number_Bonds 49

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 4.79

logP 5.293

PSA 56.74

MR 106.724

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 62.44704

PM7_Total_Energy_ev -4434.8369

PM7_Electronic_Energy_ev -35879.71363

PM7_Dipole_Debye 4.33895

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.961

PM7_LUMO_Energy_ev -1.129

PM7_COSMO_Area_square_ang 360.57

PM7_COSMO_Volue_cubic_ang 431.64

PM7_Electron_Affinity_ev 1.129

PM7_Ionization_Energy_ev 8.961

PM7_Energy_Gap_ev 7.832

PM7_Global_Hardness_ev 3.916

PM7_Global_Softness_ev 0.2553626149131767

PM7_Chemical_Potential_ev -5.045

PM7_Electronigativity_ev 5.045

PM7_Back_Donation_Energy_ev -0.979

PM7_Electrophilicity_ev 3.2497478294177733

OPENEYE_Name 4-[1-(4-fluorophenyl)-2-methyl-imidazo[4,5-c]quinolin-8-yl]-3,5-dimethyl-isoxazole

SMILES c1cc2c(cc1c3c(noc3C)C)c4c(cn2)nc(n4c5ccc(cc5)F)C

Canonical_SMILES Fc1ccc(cc1)n1c(C)nc2c1c1cc(ccc1nc2)c1c(C)noc1C

InChI 1/C22H17FN4O/c1-12-21(13(2)28-26-12)15-4-9-19-18(10-15)22-20(11-24-19)25-14(3)27(22)17-7-5-16(23)6-8-17/h4-11H,1-3H3

InChI_3D 1S/C22H17FN4O/c1-12-21(13(2)28-26-12)15-4-9-19-18(10-15)22-20(11-24-19)25-14(3)27(22)17-7-5-16(23)6-8-17/h4-11H,1-3H3

AuxInfo 1/0/N:20,21,22,1,5,6,3,4,2,7,8,17,18,19,10,16,15,9,12,13,11,14,28,23,24,25,26,27/E:(5,6)(7,8)/rA:45nCCCCCCCCCCCCCCCCCCCCCCNNNNOFHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;;;s7;s1d7;s10;s2s9;d8;d9s13;s3d4;s5d6;s11;d11;;s17;s18;s19;s8d12;s13d19;d17;s14s15s19;s18s25;s16;s1;s2;s3;s4;s5;s6;s7;s8;s20;s20;s20;s21;s21;s21;s22;s22;s22;/rC:;.8679,-.4978,0;1.169,3.0352,0;2.462,4.1921,0;.4988,3.7844,0;1.7918,4.9412,0;.8679,1.5134,0;3.4748,.0022,0;1.7358,1.0056,0;0,1.0056,0;-1.5181,1.8762,0;1.7371,0,0;3.4726,1.0054,0;2.6012,1.5124,0;2.1472,3.2429,0;.8068,4.7412,0;-1.6269,2.8718,0;-2.4309,1.4681,0;3.817,2.5999,0;-.8858,3.5431,0;-2.6343,.489,0;4.3198,3.4643,0;2.6038,-.4989,0;4.224,1.6775,0;-2.607,3.0783,0;2.814,2.4976,0;-3.106,2.2064,0;.14,5.4864,0;-.4327,-.2506,0;.8677,-.9978,0;1.0137,2.56,0;2.9516,4.2937,0;.0097,3.6805,0;1.9492,5.4158,0;.8679,2.0134,0;3.9079,-.2477,0;-.5501,3.1726,0;-.5152,3.8788,0;-1.2215,3.9137,0;-3.1239,.5907,0;-2.1448,.3873,0;-2.736,-.0006,0;3.8876,3.7157,0;4.752,3.2129,0;4.5712,3.8965,0;

Duplicates CHEMBL5188865

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188865.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188865.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188865.sdf

Formula	C₂₂H₁₇FN₄O
MW	372.4
InChIKey	BKRGETUCKZEDSQ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	28
Number_Rings	5
Number_Bonds	49
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	4.79
logP	5.293
PSA	56.74
MR	106.724
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	62.44704
PM7_Total_Energy_ev	-4434.8369
PM7_Electronic_Energy_ev	-35879.71363
PM7_Dipole_Debye	4.33895
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.961
PM7_LUMO_Energy_ev	-1.129
PM7_COSMO_Area_square_ang	360.57
PM7_COSMO_Volue_cubic_ang	431.64
PM7_Electron_Affinity_ev	1.129
PM7_Ionization_Energy_ev	8.961
PM7_Energy_Gap_ev	7.832
PM7_Global_Hardness_ev	3.916
PM7_Global_Softness_ev	0.2553626149131767
PM7_Chemical_Potential_ev	-5.045
PM7_Electronigativity_ev	5.045
PM7_Back_Donation_Energy_ev	-0.979
PM7_Electrophilicity_ev	3.2497478294177733
OPENEYE_Name	4-[1-(4-fluorophenyl)-2-methyl-imidazo[4,5-c]quinolin-8-yl]-3,5-dimethyl-isoxazole
SMILES	c1cc2c(cc1c3c(noc3C)C)c4c(cn2)nc(n4c5ccc(cc5)F)C
Canonical_SMILES	Fc1ccc(cc1)n1c(C)nc2c1c1cc(ccc1nc2)c1c(C)noc1C
InChI	1/C22H17FN4O/c1-12-21(13(2)28-26-12)15-4-9-19-18(10-15)22-20(11-24-19)25-14(3)27(22)17-7-5-16(23)6-8-17/h4-11H,1-3H3
InChI_3D	1S/C22H17FN4O/c1-12-21(13(2)28-26-12)15-4-9-19-18(10-15)22-20(11-24-19)25-14(3)27(22)17-7-5-16(23)6-8-17/h4-11H,1-3H3
AuxInfo	1/0/N:20,21,22,1,5,6,3,4,2,7,8,17,18,19,10,16,15,9,12,13,11,14,28,23,24,25,26,27/E:(5,6)(7,8)/rA:45nCCCCCCCCCCCCCCCCCCCCCCNNNNOFHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;;;s7;s1d7;s10;s2s9;d8;d9s13;s3d4;s5d6;s11;d11;;s17;s18;s19;s8d12;s13d19;d17;s14s15s19;s18s25;s16;s1;s2;s3;s4;s5;s6;s7;s8;s20;s20;s20;s21;s21;s21;s22;s22;s22;/rC:;.8679,-.4978,0;1.169,3.0352,0;2.462,4.1921,0;.4988,3.7844,0;1.7918,4.9412,0;.8679,1.5134,0;3.4748,.0022,0;1.7358,1.0056,0;0,1.0056,0;-1.5181,1.8762,0;1.7371,0,0;3.4726,1.0054,0;2.6012,1.5124,0;2.1472,3.2429,0;.8068,4.7412,0;-1.6269,2.8718,0;-2.4309,1.4681,0;3.817,2.5999,0;-.8858,3.5431,0;-2.6343,.489,0;4.3198,3.4643,0;2.6038,-.4989,0;4.224,1.6775,0;-2.607,3.0783,0;2.814,2.4976,0;-3.106,2.2064,0;.14,5.4864,0;-.4327,-.2506,0;.8677,-.9978,0;1.0137,2.56,0;2.9516,4.2937,0;.0097,3.6805,0;1.9492,5.4158,0;.8679,2.0134,0;3.9079,-.2477,0;-.5501,3.1726,0;-.5152,3.8788,0;-1.2215,3.9137,0;-3.1239,.5907,0;-2.1448,.3873,0;-2.736,-.0006,0;3.8876,3.7157,0;4.752,3.2129,0;4.5712,3.8965,0;
Duplicates	CHEMBL5188865
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188865.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188865.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188750-0005188999/CHEMBL5188865.sdf