CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105410_t1 (5615)

Formula C₁₀H₇F₃N₂O

MW 228.18

InChIKey LKAHSMWNIHYYLH-YAQRNVERNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 23

Number_Heavy_Atoms 16

Number_Rings 2

Number_Bonds 24

Rotat_Bonds 0

Unbranched_Chain 1

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 2.08

logP 2.2503

PSA 45.75

MR 52.3317

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -151.85854

PM7_Total_Energy_ev -3387.94028

PM7_Electronic_Energy_ev -17255.29497

PM7_Dipole_Debye 2.80805

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.627

PM7_LUMO_Energy_ev -1.385

PM7_COSMO_Area_square_ang 225.96

PM7_COSMO_Volue_cubic_ang 233.45

PM7_Electron_Affinity_ev 1.385

PM7_Ionization_Energy_ev 9.627

PM7_Energy_Gap_ev 8.242

PM7_Global_Hardness_ev 4.121

PM7_Global_Softness_ev 0.2426595486532395

PM7_Chemical_Potential_ev -5.506

PM7_Electronigativity_ev 5.506

PM7_Back_Donation_Energy_ev -1.03025

PM7_Electrophilicity_ev 3.6782378063576804

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

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

Canonical_SMILES Cc1ccc2c(c1)c(=O)[nH]c(n2)C(F)(F)F

InChI 1/C10H7F3N2O/c1-5-2-3-7-6(4-5)8(16)15-9(14-7)10(11,12)13/h2-4H,1H3,(H,14,15,16)/f/h15H

InChI_3D 1S/C10H7F3N2O/c1-5-2-3-7-6(4-5)8(16)15-9(14-7)10(11,12)13/h2-4H,1H3,(H,14,15,16)

AuxInfo 1/1/N:9,1,2,3,5,4,6,7,8,10,14,15,16,11,12,13/E:(11,12,13)/F:m/E:m/rA:23nCCCCCCCCCCNNOFFFHHHHHHH/rB:d1;;s3;s1d3;s2d4;s4;;s5;s8;s6d8;s7s8;d7;s10;s10;s10;s1;s2;s3;s9;s9;s9;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;3.8391,2.374,0;4.8396,.6423,0;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;3.9078,-.2477,0;

Duplicates CHEMBL105410_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105410_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105410_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105410_t1.sdf

Formula	C₁₀H₇F₃N₂O
MW	228.18
InChIKey	LKAHSMWNIHYYLH-YAQRNVERNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	23
Number_Heavy_Atoms	16
Number_Rings	2
Number_Bonds	24
Rotat_Bonds	0
Unbranched_Chain	1
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	2.08
logP	2.2503
PSA	45.75
MR	52.3317
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-151.85854
PM7_Total_Energy_ev	-3387.94028
PM7_Electronic_Energy_ev	-17255.29497
PM7_Dipole_Debye	2.80805
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.627
PM7_LUMO_Energy_ev	-1.385
PM7_COSMO_Area_square_ang	225.96
PM7_COSMO_Volue_cubic_ang	233.45
PM7_Electron_Affinity_ev	1.385
PM7_Ionization_Energy_ev	9.627
PM7_Energy_Gap_ev	8.242
PM7_Global_Hardness_ev	4.121
PM7_Global_Softness_ev	0.2426595486532395
PM7_Chemical_Potential_ev	-5.506
PM7_Electronigativity_ev	5.506
PM7_Back_Donation_Energy_ev	-1.03025
PM7_Electrophilicity_ev	3.6782378063576804
OPENEYE_Name	6-methyl-2-(trifluoromethyl)-3~{H}-quinazolin-4-one
SMILES	c1cc2c(cc1C)c(=O)[nH]c(n2)C(F)(F)F
Canonical_SMILES	Cc1ccc2c(c1)c(=O)[nH]c(n2)C(F)(F)F
InChI	1/C10H7F3N2O/c1-5-2-3-7-6(4-5)8(16)15-9(14-7)10(11,12)13/h2-4H,1H3,(H,14,15,16)/f/h15H
InChI_3D	1S/C10H7F3N2O/c1-5-2-3-7-6(4-5)8(16)15-9(14-7)10(11,12)13/h2-4H,1H3,(H,14,15,16)
AuxInfo	1/1/N:9,1,2,3,5,4,6,7,8,10,14,15,16,11,12,13/E:(11,12,13)/F:m/E:m/rA:23nCCCCCCCCCCNNOFFFHHHHHHH/rB:d1;;s3;s1d3;s2d4;s4;;s5;s8;s6d8;s7s8;d7;s10;s10;s10;s1;s2;s3;s9;s9;s9;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;3.8391,2.374,0;4.8396,.6423,0;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;3.9078,-.2477,0;
Duplicates	CHEMBL105410_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105410_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105410_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105410_t1.sdf