CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199543 (2542522)

Formula C₁₈H₁₆FN₃O

MW 309.34

InChIKey SXPCBDCSURFYGK-UHFFFAOYNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 23

Number_Rings 4

Number_Bonds 42

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.03

logP 3.3375

PSA 38.25

MR 90.659

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 12.91156

PM7_Total_Energy_ev -3744.8849

PM7_Electronic_Energy_ev -27367.74437

PM7_Dipole_Debye 1.91885

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.854

PM7_LUMO_Energy_ev -1.178

PM7_COSMO_Area_square_ang 315.41

PM7_COSMO_Volue_cubic_ang 355.79

PM7_Electron_Affinity_ev 1.178

PM7_Ionization_Energy_ev 8.854

PM7_Energy_Gap_ev 7.676

PM7_Global_Hardness_ev 3.838

PM7_Global_Softness_ev 0.26055237102657636

PM7_Chemical_Potential_ev -5.016

PM7_Electronigativity_ev 5.016

PM7_Back_Donation_Energy_ev -0.9595

PM7_Electrophilicity_ev 3.2777821782178216

OPENEYE_Name 4-[2-(2-fluorophenyl)quinazolin-4-yl]morpholine

SMILES c1ccc2c(c1)c(nc(n2)c3ccccc3F)N4CCOCC4

Canonical_SMILES Fc1ccccc1c1nc(N2CCOCC2)c2c(n1)cccc2

InChI 1/C18H16FN3O/c19-15-7-3-1-5-13(15)17-20-16-8-4-2-6-14(16)18(21-17)22-9-11-23-12-10-22/h1-8H,9-12H2

InChI_3D 1S/C18H16FN3O/c19-15-7-3-1-5-13(15)17-20-16-8-4-2-6-14(16)18(21-17)22-9-11-23-12-10-22/h1-8H,9-12H2

AuxInfo 1/0/N:2,1,4,3,6,5,8,7,15,16,17,18,10,9,12,11,14,13,23,19,20,21,22/E:(9,10)(11,12)/rA:39nCCCCCCCCCCCCCCCCCCNNNOFHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;d7s9;d8s10;s9;s10;;;s15;s16;s11d14;d13s14;s13s15s16;s17s18;s12;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s16;s16;s17;s17;s18;s18;/rC:;5.202,3.0137,0;0,1.0056,0;6.0711,2.519,0;.8679,-.4977,0;4.3361,2.5134,0;.8679,1.5135,0;6.0744,1.5138,0;1.7371,0,0;4.3394,1.5082,0;1.7358,1.0056,0;5.2085,1.0033,0;2.6038,-.4989,0;3.4735,1.0079,0;3.4711,-2.7465,0;1.7361,-2.7463,0;3.4711,-3.7517,0;1.7361,-3.7515,0;2.6012,1.5123,0;3.4748,.0023,0;2.6037,-2.2489,0;2.6035,-4.2593,0;5.2118,.0033,0;-.4326,-.2506,0;5.2003,3.5137,0;-.4337,1.2543,0;6.5029,2.7711,0;.8677,-.9977,0;3.9026,2.7626,0;.8679,2.0135,0;6.5089,1.2665,0;3.6413,-2.2763,0;3.9636,-2.8329,0;1.2436,-2.8326,0;1.5661,-2.2761,0;3.9633,-3.6639,0;3.6439,-4.2208,0;1.5632,-4.2207,0;1.2438,-3.6637,0;

Duplicates CHEMBL5199543

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199543.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199543.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199543.sdf

Formula	C₁₈H₁₆FN₃O
MW	309.34
InChIKey	SXPCBDCSURFYGK-UHFFFAOYNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	23
Number_Rings	4
Number_Bonds	42
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.03
logP	3.3375
PSA	38.25
MR	90.659
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	12.91156
PM7_Total_Energy_ev	-3744.8849
PM7_Electronic_Energy_ev	-27367.74437
PM7_Dipole_Debye	1.91885
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.854
PM7_LUMO_Energy_ev	-1.178
PM7_COSMO_Area_square_ang	315.41
PM7_COSMO_Volue_cubic_ang	355.79
PM7_Electron_Affinity_ev	1.178
PM7_Ionization_Energy_ev	8.854
PM7_Energy_Gap_ev	7.676
PM7_Global_Hardness_ev	3.838
PM7_Global_Softness_ev	0.26055237102657636
PM7_Chemical_Potential_ev	-5.016
PM7_Electronigativity_ev	5.016
PM7_Back_Donation_Energy_ev	-0.9595
PM7_Electrophilicity_ev	3.2777821782178216
OPENEYE_Name	4-[2-(2-fluorophenyl)quinazolin-4-yl]morpholine
SMILES	c1ccc2c(c1)c(nc(n2)c3ccccc3F)N4CCOCC4
Canonical_SMILES	Fc1ccccc1c1nc(N2CCOCC2)c2c(n1)cccc2
InChI	1/C18H16FN3O/c19-15-7-3-1-5-13(15)17-20-16-8-4-2-6-14(16)18(21-17)22-9-11-23-12-10-22/h1-8H,9-12H2
InChI_3D	1S/C18H16FN3O/c19-15-7-3-1-5-13(15)17-20-16-8-4-2-6-14(16)18(21-17)22-9-11-23-12-10-22/h1-8H,9-12H2
AuxInfo	1/0/N:2,1,4,3,6,5,8,7,15,16,17,18,10,9,12,11,14,13,23,19,20,21,22/E:(9,10)(11,12)/rA:39nCCCCCCCCCCCCCCCCCCNNNOFHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3;s4;d5;d6;d7s9;d8s10;s9;s10;;;s15;s16;s11d14;d13s14;s13s15s16;s17s18;s12;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s16;s16;s17;s17;s18;s18;/rC:;5.202,3.0137,0;0,1.0056,0;6.0711,2.519,0;.8679,-.4977,0;4.3361,2.5134,0;.8679,1.5135,0;6.0744,1.5138,0;1.7371,0,0;4.3394,1.5082,0;1.7358,1.0056,0;5.2085,1.0033,0;2.6038,-.4989,0;3.4735,1.0079,0;3.4711,-2.7465,0;1.7361,-2.7463,0;3.4711,-3.7517,0;1.7361,-3.7515,0;2.6012,1.5123,0;3.4748,.0023,0;2.6037,-2.2489,0;2.6035,-4.2593,0;5.2118,.0033,0;-.4326,-.2506,0;5.2003,3.5137,0;-.4337,1.2543,0;6.5029,2.7711,0;.8677,-.9977,0;3.9026,2.7626,0;.8679,2.0135,0;6.5089,1.2665,0;3.6413,-2.2763,0;3.9636,-2.8329,0;1.2436,-2.8326,0;1.5661,-2.2761,0;3.9633,-3.6639,0;3.6439,-4.2208,0;1.5632,-4.2207,0;1.2438,-3.6637,0;
Duplicates	CHEMBL5199543
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199543.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199543.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199543.sdf