CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197180 (2540037)

Formula C₂₂H₁₄FN₃O₃

MW 387.37

InChIKey XNWSZQFBLAFFKD-LNNLXFCONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 29

Number_Rings 5

Number_Bonds 47

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.95

logP 3.6854

PSA 80.89

MR 107.539

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -48.42767

PM7_Total_Energy_ev -4800.2537

PM7_Electronic_Energy_ev -35150.64807

PM7_Dipole_Debye 5.25339

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.139

PM7_LUMO_Energy_ev -1.336

PM7_COSMO_Area_square_ang 378.7

PM7_COSMO_Volue_cubic_ang 425.83

PM7_Electron_Affinity_ev 1.336

PM7_Ionization_Energy_ev 9.139

PM7_Energy_Gap_ev 7.803

PM7_Global_Hardness_ev 3.9015

PM7_Global_Softness_ev 0.2563116749967961

PM7_Chemical_Potential_ev -5.2375

PM7_Electronigativity_ev 5.2375

PM7_Back_Donation_Energy_ev -0.975375

PM7_Electrophilicity_ev 3.515494841727541

OPENEYE_Name 3-[(4-fluorophenyl)methyl]-6-(2-oxo-1~{H}-quinoxalin-6-yl)-1,3-benzoxazol-2-one

SMILES c1cc2c(cc1c3ccc4c(c3)oc(=O)n4Cc5ccc(cc5)F)ncc(=O)[nH]2

Canonical_SMILES Fc1ccc(cc1)Cn1c(=O)oc2c1ccc(c2)c1ccc2c(c1)ncc(=O)[nH]2

InChI 1/C22H14FN3O3/c23-16-5-1-13(2-6-16)12-26-19-8-4-15(10-20(19)29-22(26)28)14-3-7-17-18(9-14)24-11-21(27)25-17/h1-11H,12H2,(H,25,27)/f/h25H

InChI_3D 1S/C22H14FN3O3/c23-16-5-1-13(2-6-16)12-26-19-8-4-15(10-20(19)29-22(26)28)14-3-7-17-18(9-14)24-11-21(27)25-17/h1-11H,12H2,(H,25,27)

AuxInfo 1/1/N:3,4,1,2,7,8,5,6,9,10,19,22,13,11,12,18,15,14,16,17,20,21,29,23,24,25,26,27,28/E:(1,2)(5,6)/F:m/E:m/rA:43nCCCCCCCCCCCCCCCCCCCCCCNNNOOOFHHHHHHHHHHHHHH/rB:;;;d1;d2;d3;s4;;;s1d9;s2d10s11;s3d4;s9;s5d14;s6;s10d16;s7d8;;s19;;s13;s14d19;s15s20;s16s21s22;d20;d21;s17s21;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;s22;s22;s24;/rC:;-1.7356,-1.0027,0;-5.9803,-3.502,0;-5.6169,-1.8055,0;.8679,.5078,0;-2.6015,-1.5042,0;-6.9632,-3.2915,0;-6.5998,-1.5949,0;.8679,-1.5035,0;-.8609,-2.5126,0;0,-1.0057,0;-.8653,-1.5069,0;-5.3121,-2.7579,0;1.7371,-1.0057,0;1.7358,0,0;-2.6069,-2.5042,0;-1.7356,-3.009,0;-7.2779,-2.3369,0;3.4748,-1.0035,0;3.4735,.0022,0;-2.9482,-4.0976,0;-4.3343,-2.9674,0;2.6038,-1.5046,0;2.6012,.5067,0;-3.3565,-3.1769,0;4.3394,.5024,0;-3.4495,-4.9629,0;-1.9466,-3.9937,0;-8.2557,-2.1274,0;-.4337,.2487,0;-1.7355,-.5027,0;-5.8258,-3.9775,0;-5.2812,-1.4349,0;.8679,1.0078,0;-3.034,-1.2533,0;-7.2972,-3.6635,0;-6.7521,-1.1187,0;.8677,-2.0035,0;-.4283,-2.7633,0;3.9078,-1.2536,0;-4.2295,-2.4785,0;-4.439,-3.4563,0;2.5999,1.0067,0;

Duplicates CHEMBL5197180

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197180.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197180.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197180.sdf

Formula	C₂₂H₁₄FN₃O₃
MW	387.37
InChIKey	XNWSZQFBLAFFKD-LNNLXFCONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	29
Number_Rings	5
Number_Bonds	47
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.95
logP	3.6854
PSA	80.89
MR	107.539
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-48.42767
PM7_Total_Energy_ev	-4800.2537
PM7_Electronic_Energy_ev	-35150.64807
PM7_Dipole_Debye	5.25339
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.139
PM7_LUMO_Energy_ev	-1.336
PM7_COSMO_Area_square_ang	378.7
PM7_COSMO_Volue_cubic_ang	425.83
PM7_Electron_Affinity_ev	1.336
PM7_Ionization_Energy_ev	9.139
PM7_Energy_Gap_ev	7.803
PM7_Global_Hardness_ev	3.9015
PM7_Global_Softness_ev	0.2563116749967961
PM7_Chemical_Potential_ev	-5.2375
PM7_Electronigativity_ev	5.2375
PM7_Back_Donation_Energy_ev	-0.975375
PM7_Electrophilicity_ev	3.515494841727541
OPENEYE_Name	3-[(4-fluorophenyl)methyl]-6-(2-oxo-1~{H}-quinoxalin-6-yl)-1,3-benzoxazol-2-one
SMILES	c1cc2c(cc1c3ccc4c(c3)oc(=O)n4Cc5ccc(cc5)F)ncc(=O)[nH]2
Canonical_SMILES	Fc1ccc(cc1)Cn1c(=O)oc2c1ccc(c2)c1ccc2c(c1)ncc(=O)[nH]2
InChI	1/C22H14FN3O3/c23-16-5-1-13(2-6-16)12-26-19-8-4-15(10-20(19)29-22(26)28)14-3-7-17-18(9-14)24-11-21(27)25-17/h1-11H,12H2,(H,25,27)/f/h25H
InChI_3D	1S/C22H14FN3O3/c23-16-5-1-13(2-6-16)12-26-19-8-4-15(10-20(19)29-22(26)28)14-3-7-17-18(9-14)24-11-21(27)25-17/h1-11H,12H2,(H,25,27)
AuxInfo	1/1/N:3,4,1,2,7,8,5,6,9,10,19,22,13,11,12,18,15,14,16,17,20,21,29,23,24,25,26,27,28/E:(1,2)(5,6)/F:m/E:m/rA:43nCCCCCCCCCCCCCCCCCCCCCCNNNOOOFHHHHHHHHHHHHHH/rB:;;;d1;d2;d3;s4;;;s1d9;s2d10s11;s3d4;s9;s5d14;s6;s10d16;s7d8;;s19;;s13;s14d19;s15s20;s16s21s22;d20;d21;s17s21;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s19;s22;s22;s24;/rC:;-1.7356,-1.0027,0;-5.9803,-3.502,0;-5.6169,-1.8055,0;.8679,.5078,0;-2.6015,-1.5042,0;-6.9632,-3.2915,0;-6.5998,-1.5949,0;.8679,-1.5035,0;-.8609,-2.5126,0;0,-1.0057,0;-.8653,-1.5069,0;-5.3121,-2.7579,0;1.7371,-1.0057,0;1.7358,0,0;-2.6069,-2.5042,0;-1.7356,-3.009,0;-7.2779,-2.3369,0;3.4748,-1.0035,0;3.4735,.0022,0;-2.9482,-4.0976,0;-4.3343,-2.9674,0;2.6038,-1.5046,0;2.6012,.5067,0;-3.3565,-3.1769,0;4.3394,.5024,0;-3.4495,-4.9629,0;-1.9466,-3.9937,0;-8.2557,-2.1274,0;-.4337,.2487,0;-1.7355,-.5027,0;-5.8258,-3.9775,0;-5.2812,-1.4349,0;.8679,1.0078,0;-3.034,-1.2533,0;-7.2972,-3.6635,0;-6.7521,-1.1187,0;.8677,-2.0035,0;-.4283,-2.7633,0;3.9078,-1.2536,0;-4.2295,-2.4785,0;-4.439,-3.4563,0;2.5999,1.0067,0;
Duplicates	CHEMBL5197180
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197180.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197180.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197000-0005197249/CHEMBL5197180.sdf