CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195235 (2537925)

Formula C₁₆H₇Cl₂F₆N₃

MW 426.16

InChIKey RZYQOTOHFZANGE-LNNLXFCONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 36

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 5.67

logP 6.7908

PSA 37.81

MR 89.1057

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -224.00882

PM7_Total_Energy_ev -5946.04943

PM7_Electronic_Energy_ev -37135.31425

PM7_Dipole_Debye 6.61973

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.412

PM7_LUMO_Energy_ev -2.367

PM7_COSMO_Area_square_ang 364.43

PM7_COSMO_Volue_cubic_ang 406.15

PM7_Electron_Affinity_ev 2.367

PM7_Ionization_Energy_ev 9.412

PM7_Energy_Gap_ev 7.045

PM7_Global_Hardness_ev 3.5225

PM7_Global_Softness_ev 0.28388928317955997

PM7_Chemical_Potential_ev -5.8895

PM7_Electronigativity_ev 5.8895

PM7_Back_Donation_Energy_ev -0.880625

PM7_Electrophilicity_ev 4.923521682044003

OPENEYE_Name ~{N}-(3,4-dichlorophenyl)-2,7-bis(trifluoromethyl)quinazolin-4-amine

SMILES c1cc(cc2c1c(nc(n2)C(F)(F)F)Nc3ccc(c(c3)Cl)Cl)C(F)(F)F

Canonical_SMILES Clc1ccc(cc1Cl)Nc1nc(nc2c1ccc(c2)C(F)(F)F)C(F)(F)F

InChI 1/C16H7Cl2F6N3/c17-10-4-2-8(6-11(10)18)25-13-9-3-1-7(15(19,20)21)5-12(9)26-14(27-13)16(22,23)24/h1-6H,(H,25,26,27)/f/h25H

InChI_3D 1S/C16H7Cl2F6N3/c17-10-4-2-8(6-11(10)18)25-13-9-3-1-7(15(19,20)21)5-12(9)26-14(27-13)16(22,23)24/h1-6H,(H,25,26,27)

AuxInfo 1/1/N:2,3,1,4,5,6,8,10,7,11,12,9,13,14,15,16,26,27,20,21,22,23,24,25,19,17,18/E:(19,20,21)(22,23,24)/F:m/E:m/rA:34nCCCCCCCCCCCCCCCCNNNFFFFFFClClHHHHHHH/rB:d1;;d3;;;s1;s2d5;s5d7;s3d6;s4;s6d11;s7;;s8;s14;s9d14;d13s14;s10s13;s15;s15;s15;s16;s16;s16;s11;s12;s1;s2;s3;s4;s5;s6;s19;/rC:.8679,-.4977,0;;3.4711,-2.999,0;4.3349,-3.5028,0;.8679,1.5135,0;4.341,-1.4977,0;1.7371,0,0;0,1.0056,0;1.7358,1.0056,0;3.4697,-1.999,0;5.2062,-3.0016,0;5.2137,-1.9965,0;2.6038,-.4989,0;3.4735,1.0079,0;-.8675,1.5031,0;4.3394,1.5082,0;2.6012,1.5123,0;3.4748,.0023,0;2.6037,-1.4989,0;-1.3649,.6356,0;-.37,2.3705,0;-1.735,2.0005,0;3.8391,2.374,0;4.8396,.6423,0;5.2052,2.0084,0;6.07,-3.5054,0;6.0805,-1.4978,0;.8677,-.9977,0;-.4326,-.2506,0;3.0377,-3.2483,0;4.3334,-4.0028,0;.8679,2.0135,0;4.3403,-.9977,0;2.1707,-1.7489,0;

Duplicates CHEMBL5195235

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195235.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195235.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195235.sdf

Formula	C₁₆H₇Cl₂F₆N₃
MW	426.16
InChIKey	RZYQOTOHFZANGE-LNNLXFCONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	36
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	5.67
logP	6.7908
PSA	37.81
MR	89.1057
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-224.00882
PM7_Total_Energy_ev	-5946.04943
PM7_Electronic_Energy_ev	-37135.31425
PM7_Dipole_Debye	6.61973
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.412
PM7_LUMO_Energy_ev	-2.367
PM7_COSMO_Area_square_ang	364.43
PM7_COSMO_Volue_cubic_ang	406.15
PM7_Electron_Affinity_ev	2.367
PM7_Ionization_Energy_ev	9.412
PM7_Energy_Gap_ev	7.045
PM7_Global_Hardness_ev	3.5225
PM7_Global_Softness_ev	0.28388928317955997
PM7_Chemical_Potential_ev	-5.8895
PM7_Electronigativity_ev	5.8895
PM7_Back_Donation_Energy_ev	-0.880625
PM7_Electrophilicity_ev	4.923521682044003
OPENEYE_Name	~{N}-(3,4-dichlorophenyl)-2,7-bis(trifluoromethyl)quinazolin-4-amine
SMILES	c1cc(cc2c1c(nc(n2)C(F)(F)F)Nc3ccc(c(c3)Cl)Cl)C(F)(F)F
Canonical_SMILES	Clc1ccc(cc1Cl)Nc1nc(nc2c1ccc(c2)C(F)(F)F)C(F)(F)F
InChI	1/C16H7Cl2F6N3/c17-10-4-2-8(6-11(10)18)25-13-9-3-1-7(15(19,20)21)5-12(9)26-14(27-13)16(22,23)24/h1-6H,(H,25,26,27)/f/h25H
InChI_3D	1S/C16H7Cl2F6N3/c17-10-4-2-8(6-11(10)18)25-13-9-3-1-7(15(19,20)21)5-12(9)26-14(27-13)16(22,23)24/h1-6H,(H,25,26,27)
AuxInfo	1/1/N:2,3,1,4,5,6,8,10,7,11,12,9,13,14,15,16,26,27,20,21,22,23,24,25,19,17,18/E:(19,20,21)(22,23,24)/F:m/E:m/rA:34nCCCCCCCCCCCCCCCCNNNFFFFFFClClHHHHHHH/rB:d1;;d3;;;s1;s2d5;s5d7;s3d6;s4;s6d11;s7;;s8;s14;s9d14;d13s14;s10s13;s15;s15;s15;s16;s16;s16;s11;s12;s1;s2;s3;s4;s5;s6;s19;/rC:.8679,-.4977,0;;3.4711,-2.999,0;4.3349,-3.5028,0;.8679,1.5135,0;4.341,-1.4977,0;1.7371,0,0;0,1.0056,0;1.7358,1.0056,0;3.4697,-1.999,0;5.2062,-3.0016,0;5.2137,-1.9965,0;2.6038,-.4989,0;3.4735,1.0079,0;-.8675,1.5031,0;4.3394,1.5082,0;2.6012,1.5123,0;3.4748,.0023,0;2.6037,-1.4989,0;-1.3649,.6356,0;-.37,2.3705,0;-1.735,2.0005,0;3.8391,2.374,0;4.8396,.6423,0;5.2052,2.0084,0;6.07,-3.5054,0;6.0805,-1.4978,0;.8677,-.9977,0;-.4326,-.2506,0;3.0377,-3.2483,0;4.3334,-4.0028,0;.8679,2.0135,0;4.3403,-.9977,0;2.1707,-1.7489,0;
Duplicates	CHEMBL5195235
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195235.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195235.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195000-0005195249/CHEMBL5195235.sdf