CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105176_t1 (5377)

Formula C₁₀H₉FN₂O

MW 192.19

InChIKey QMNRXURKUCFBBR-NDKGDYFDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 23

Number_Heavy_Atoms 14

Number_Rings 2

Number_Bonds 24

Rotat_Bonds 1

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.37

logP 1.701

PSA 45.75

MR 52.3467

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -50.17414

PM7_Total_Energy_ev -2483.1746

PM7_Electronic_Energy_ev -13119.06812

PM7_Dipole_Debye 2.17577

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.242

PM7_LUMO_Energy_ev -0.787

PM7_COSMO_Area_square_ang 211.03

PM7_COSMO_Volue_cubic_ang 214.73

PM7_Electron_Affinity_ev 0.787

PM7_Ionization_Energy_ev 9.242

PM7_Energy_Gap_ev 8.455

PM7_Global_Hardness_ev 4.2275

PM7_Global_Softness_ev 0.23654642223536368

PM7_Chemical_Potential_ev -5.0145

PM7_Electronigativity_ev 5.0145

PM7_Back_Donation_Energy_ev -1.056875

PM7_Electrophilicity_ev 2.9740047604967477

OPENEYE_Name 2-(fluoromethyl)-6-methyl-3~{H}-quinazolin-4-one

SMILES c1cc2c(cc1C)c(=O)[nH]c(n2)CF

Canonical_SMILES FCc1nc2ccc(cc2c(=O)[nH]1)C

InChI 1/C10H9FN2O/c1-6-2-3-8-7(4-6)10(14)13-9(5-11)12-8/h2-4H,5H2,1H3,(H,12,13,14)/f/h13H

InChI_3D 1S/C10H9FN2O/c1-6-2-3-8-7(4-6)10(14)13-9(5-11)12-8/h2-4H,5H2,1H3,(H,12,13,14)

AuxInfo 1/1/N:9,1,2,3,10,5,4,6,8,7,14,11,12,13/F:m/rA:23nCCCCCCCCCCNNOFHHHHHHHHH/rB:d1;;s3;s1d3;s2d4;s4;;s5;s8;s6d8;s7s8;d7;s10;s1;s2;s3;s9;s9;s9;s10;s10;s12;/rC:0,1.0056,0;.8679,1.5135,0;.8679,-.4977,0;1.7371,0,0;;1.7358,1.0056,0;2.6038,-.4989,0;3.4735,1.0079,0;-.8653,-.5013,0;4.3394,1.5082,0;2.6012,1.5123,0;3.4748,.0023,0;2.6037,-1.4989,0;5.2052,2.0084,0;-.4337,1.2543,0;.8679,2.0135,0;.8677,-.9977,0;-.6147,-.9339,0;-1.1159,-.0686,0;-1.2979,-.7519,0;4.0892,1.9411,0;4.5895,1.0752,0;3.9078,-.2477,0;

Duplicates CHEMBL105176_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105176_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105176_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105176_t1.sdf

Formula	C₁₀H₉FN₂O
MW	192.19
InChIKey	QMNRXURKUCFBBR-NDKGDYFDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	23
Number_Heavy_Atoms	14
Number_Rings	2
Number_Bonds	24
Rotat_Bonds	1
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.37
logP	1.701
PSA	45.75
MR	52.3467
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-50.17414
PM7_Total_Energy_ev	-2483.1746
PM7_Electronic_Energy_ev	-13119.06812
PM7_Dipole_Debye	2.17577
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.242
PM7_LUMO_Energy_ev	-0.787
PM7_COSMO_Area_square_ang	211.03
PM7_COSMO_Volue_cubic_ang	214.73
PM7_Electron_Affinity_ev	0.787
PM7_Ionization_Energy_ev	9.242
PM7_Energy_Gap_ev	8.455
PM7_Global_Hardness_ev	4.2275
PM7_Global_Softness_ev	0.23654642223536368
PM7_Chemical_Potential_ev	-5.0145
PM7_Electronigativity_ev	5.0145
PM7_Back_Donation_Energy_ev	-1.056875
PM7_Electrophilicity_ev	2.9740047604967477
OPENEYE_Name	2-(fluoromethyl)-6-methyl-3~{H}-quinazolin-4-one
SMILES	c1cc2c(cc1C)c(=O)[nH]c(n2)CF
Canonical_SMILES	FCc1nc2ccc(cc2c(=O)[nH]1)C
InChI	1/C10H9FN2O/c1-6-2-3-8-7(4-6)10(14)13-9(5-11)12-8/h2-4H,5H2,1H3,(H,12,13,14)/f/h13H
InChI_3D	1S/C10H9FN2O/c1-6-2-3-8-7(4-6)10(14)13-9(5-11)12-8/h2-4H,5H2,1H3,(H,12,13,14)
AuxInfo	1/1/N:9,1,2,3,10,5,4,6,8,7,14,11,12,13/F:m/rA:23nCCCCCCCCCCNNOFHHHHHHHHH/rB:d1;;s3;s1d3;s2d4;s4;;s5;s8;s6d8;s7s8;d7;s10;s1;s2;s3;s9;s9;s9;s10;s10;s12;/rC:0,1.0056,0;.8679,1.5135,0;.8679,-.4977,0;1.7371,0,0;;1.7358,1.0056,0;2.6038,-.4989,0;3.4735,1.0079,0;-.8653,-.5013,0;4.3394,1.5082,0;2.6012,1.5123,0;3.4748,.0023,0;2.6037,-1.4989,0;5.2052,2.0084,0;-.4337,1.2543,0;.8679,2.0135,0;.8677,-.9977,0;-.6147,-.9339,0;-1.1159,-.0686,0;-1.2979,-.7519,0;4.0892,1.9411,0;4.5895,1.0752,0;3.9078,-.2477,0;
Duplicates	CHEMBL105176_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105176_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105176_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105176_t1.sdf