CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105176_t0 (5376)

Formula C₁₀H₉FN₂O

MW 192.19

InChIKey QMNRXURKUCFBBR-YHMJCDSINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 23

Number_Heavy_Atoms 14

Number_Rings 2

Number_Bonds 24

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.35

logP 2.1133

PSA 46.01

MR 51.544

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -35.03973

PM7_Total_Energy_ev -2482.51645

PM7_Electronic_Energy_ev -13088.69877

PM7_Dipole_Debye 3.62652

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.317

PM7_LUMO_Energy_ev -1.28

PM7_COSMO_Area_square_ang 212.88

PM7_COSMO_Volue_cubic_ang 215.35

PM7_Electron_Affinity_ev 1.28

PM7_Ionization_Energy_ev 9.317

PM7_Energy_Gap_ev 8.037

PM7_Global_Hardness_ev 4.0185

PM7_Global_Softness_ev 0.24884907303720294

PM7_Chemical_Potential_ev -5.2985

PM7_Electronigativity_ev 5.2985

PM7_Back_Donation_Energy_ev -1.004625

PM7_Electrophilicity_ev 3.4931071606320767

OPENEYE_Name 2-(fluoromethyl)-6-methyl-quinazolin-4-ol

SMILES c1cc2c(cc1C)c(nc(n2)CF)O

Canonical_SMILES FCc1nc(O)c2c(n1)ccc(c2)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/h14H

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;d7s8;s7;s10;s1;s2;s3;s9;s9;s9;s10;s10;s13;/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;3.0367,-1.7489,0;

Duplicates CHEMBL105176_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105176_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105176_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105176_t0.sdf

Formula	C₁₀H₉FN₂O
MW	192.19
InChIKey	QMNRXURKUCFBBR-YHMJCDSINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	23
Number_Heavy_Atoms	14
Number_Rings	2
Number_Bonds	24
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.35
logP	2.1133
PSA	46.01
MR	51.544
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-35.03973
PM7_Total_Energy_ev	-2482.51645
PM7_Electronic_Energy_ev	-13088.69877
PM7_Dipole_Debye	3.62652
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.317
PM7_LUMO_Energy_ev	-1.28
PM7_COSMO_Area_square_ang	212.88
PM7_COSMO_Volue_cubic_ang	215.35
PM7_Electron_Affinity_ev	1.28
PM7_Ionization_Energy_ev	9.317
PM7_Energy_Gap_ev	8.037
PM7_Global_Hardness_ev	4.0185
PM7_Global_Softness_ev	0.24884907303720294
PM7_Chemical_Potential_ev	-5.2985
PM7_Electronigativity_ev	5.2985
PM7_Back_Donation_Energy_ev	-1.004625
PM7_Electrophilicity_ev	3.4931071606320767
OPENEYE_Name	2-(fluoromethyl)-6-methyl-quinazolin-4-ol
SMILES	c1cc2c(cc1C)c(nc(n2)CF)O
Canonical_SMILES	FCc1nc(O)c2c(n1)ccc(c2)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/h14H
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;d7s8;s7;s10;s1;s2;s3;s9;s9;s9;s10;s10;s13;/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;3.0367,-1.7489,0;
Duplicates	CHEMBL105176_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105176_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105176_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105176_t0.sdf