CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187128 (2529019)

Formula C₂₀H₁₇FN₂O

MW 320.37

InChIKey MNSMYZXGUIDVBB-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 24

Number_Rings 4

Number_Bonds 44

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.71

logP 5.1005

PSA 30.96

MR 93.074

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 27.29045

PM7_Total_Energy_ev -3817.13128

PM7_Electronic_Energy_ev -28394.03569

PM7_Dipole_Debye 4.67961

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.44

PM7_LUMO_Energy_ev -0.475

PM7_COSMO_Area_square_ang 328.01

PM7_COSMO_Volue_cubic_ang 392.42

PM7_Electron_Affinity_ev 0.475

PM7_Ionization_Energy_ev 8.44

PM7_Energy_Gap_ev 7.965

PM7_Global_Hardness_ev 3.9825

PM7_Global_Softness_ev 0.25109855618330196

PM7_Chemical_Potential_ev -4.4575

PM7_Electronigativity_ev 4.4575

PM7_Back_Donation_Energy_ev -0.995625

PM7_Electrophilicity_ev 2.4945770558694287

OPENEYE_Name 4-[1-[(4-fluorophenyl)methyl]indol-6-yl]-3,5-dimethyl-isoxazole

SMILES c1cc(cc2c1ccn2Cc3ccc(cc3)F)c4c(noc4C)C

Canonical_SMILES Fc1ccc(cc1)Cn1ccc2c1cc(cc2)c1c(C)noc1C

InChI 1/C20H17FN2O/c1-13-20(14(2)24-22-13)17-6-5-16-9-10-23(19(16)11-17)12-15-3-7-18(21)8-4-15/h3-11H,12H2,1-2H3

InChI_3D 1S/C20H17FN2O/c1-13-20(14(2)24-22-13)17-6-5-16-9-10-23(19(16)11-17)12-15-3-7-18(21)8-4-15/h3-11H,12H2,1-2H3

AuxInfo 1/0/N:18,19,3,4,1,2,5,6,7,9,8,20,16,17,13,10,11,15,14,12,24,21,22,23/E:(3,4)(7,8)/rA:41nCCCCCCCCCCCCCCCCCCCCNNOFHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;;;d7;s1s7;s2d8;s11;s3d4;s8d10;s5d6;s12;d12;s16;s17;s13;d16;s9s14s20;s17s21;s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s18;s18;s18;s19;s19;s19;s20;s20;/rC:.868,-.4978,0;;2.6405,3.9602,0;4.2906,3.4241,0;2.9511,4.9162,0;4.6012,4.3801,0;2.6938,-.3125,0;.868,1.5138,0;3.2858,.5023,0;1.736,-.0012,0;0,1.0058,0;-.8675,1.5032,0;3.3118,3.219,0;1.736,1.0058,0;3.933,5.131,0;-1.7817,1.0944,0;-.9763,2.4972,0;-1.9869,.1157,0;-.2339,3.1673,0;3.0028,2.268,0;-2.4549,1.836,0;2.6938,1.3169,0;-1.9544,2.707,0;4.242,6.0821,0;.8677,-.9978,0;-.4327,-.2506,0;2.1516,3.8556,0;4.6246,3.0521,0;2.6154,5.2868,0;5.0906,4.4826,0;2.8483,-.788,0;.868,2.0138,0;3.7858,.5023,0;-2.4762,.2182,0;-1.4975,.0131,0;-2.0894,-.3737,0;.1011,2.7961,0;-.569,3.5384,0;.1372,3.5023,0;3.4783,2.1135,0;2.5273,2.4225,0;

Duplicates CHEMBL5187128

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187128.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187128.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187128.sdf

Formula	C₂₀H₁₇FN₂O
MW	320.37
InChIKey	MNSMYZXGUIDVBB-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	24
Number_Rings	4
Number_Bonds	44
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.71
logP	5.1005
PSA	30.96
MR	93.074
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	27.29045
PM7_Total_Energy_ev	-3817.13128
PM7_Electronic_Energy_ev	-28394.03569
PM7_Dipole_Debye	4.67961
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.44
PM7_LUMO_Energy_ev	-0.475
PM7_COSMO_Area_square_ang	328.01
PM7_COSMO_Volue_cubic_ang	392.42
PM7_Electron_Affinity_ev	0.475
PM7_Ionization_Energy_ev	8.44
PM7_Energy_Gap_ev	7.965
PM7_Global_Hardness_ev	3.9825
PM7_Global_Softness_ev	0.25109855618330196
PM7_Chemical_Potential_ev	-4.4575
PM7_Electronigativity_ev	4.4575
PM7_Back_Donation_Energy_ev	-0.995625
PM7_Electrophilicity_ev	2.4945770558694287
OPENEYE_Name	4-[1-[(4-fluorophenyl)methyl]indol-6-yl]-3,5-dimethyl-isoxazole
SMILES	c1cc(cc2c1ccn2Cc3ccc(cc3)F)c4c(noc4C)C
Canonical_SMILES	Fc1ccc(cc1)Cn1ccc2c1cc(cc2)c1c(C)noc1C
InChI	1/C20H17FN2O/c1-13-20(14(2)24-22-13)17-6-5-16-9-10-23(19(16)11-17)12-15-3-7-18(21)8-4-15/h3-11H,12H2,1-2H3
InChI_3D	1S/C20H17FN2O/c1-13-20(14(2)24-22-13)17-6-5-16-9-10-23(19(16)11-17)12-15-3-7-18(21)8-4-15/h3-11H,12H2,1-2H3
AuxInfo	1/0/N:18,19,3,4,1,2,5,6,7,9,8,20,16,17,13,10,11,15,14,12,24,21,22,23/E:(3,4)(7,8)/rA:41nCCCCCCCCCCCCCCCCCCCCNNOFHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;;;d7;s1s7;s2d8;s11;s3d4;s8d10;s5d6;s12;d12;s16;s17;s13;d16;s9s14s20;s17s21;s15;s1;s2;s3;s4;s5;s6;s7;s8;s9;s18;s18;s18;s19;s19;s19;s20;s20;/rC:.868,-.4978,0;;2.6405,3.9602,0;4.2906,3.4241,0;2.9511,4.9162,0;4.6012,4.3801,0;2.6938,-.3125,0;.868,1.5138,0;3.2858,.5023,0;1.736,-.0012,0;0,1.0058,0;-.8675,1.5032,0;3.3118,3.219,0;1.736,1.0058,0;3.933,5.131,0;-1.7817,1.0944,0;-.9763,2.4972,0;-1.9869,.1157,0;-.2339,3.1673,0;3.0028,2.268,0;-2.4549,1.836,0;2.6938,1.3169,0;-1.9544,2.707,0;4.242,6.0821,0;.8677,-.9978,0;-.4327,-.2506,0;2.1516,3.8556,0;4.6246,3.0521,0;2.6154,5.2868,0;5.0906,4.4826,0;2.8483,-.788,0;.868,2.0138,0;3.7858,.5023,0;-2.4762,.2182,0;-1.4975,.0131,0;-2.0894,-.3737,0;.1011,2.7961,0;-.569,3.5384,0;.1372,3.5023,0;3.4783,2.1135,0;2.5273,2.4225,0;
Duplicates	CHEMBL5187128
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187128.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187128.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187128.sdf