CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195333 (2538033)

Formula C₁₇H₈Cl₂F₆N₂O

MW 441.17

InChIKey YTSWHAXTWSKFKV-HXTKINSTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 38

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 6.4

logP 7.2756

PSA 34.15

MR 92.9917

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -278.09053

PM7_Total_Energy_ev -6191.73479

PM7_Electronic_Energy_ev -39537.9506

PM7_Dipole_Debye 6.74681

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.225

PM7_LUMO_Energy_ev -1.988

PM7_COSMO_Area_square_ang 377.54

PM7_COSMO_Volue_cubic_ang 419.62

PM7_Electron_Affinity_ev 1.988

PM7_Ionization_Energy_ev 9.225

PM7_Energy_Gap_ev 7.237

PM7_Global_Hardness_ev 3.6185

PM7_Global_Softness_ev 0.2763576067431256

PM7_Chemical_Potential_ev -5.6065

PM7_Electronigativity_ev 5.6065

PM7_Back_Donation_Energy_ev -0.904625

PM7_Electrophilicity_ev 4.343352528672102

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

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

Canonical_SMILES Clc1ccc(cc1Cl)Nc1cc(nc2c1ccc(c2)OC(F)(F)F)C(F)(F)F

InChI 1/C17H8Cl2F6N2O/c18-11-4-1-8(5-12(11)19)26-14-7-15(16(20,21)22)27-13-6-9(2-3-10(13)14)28-17(23,24)25/h1-7H,(H,26,27)/f/h26H

InChI_3D 1S/C17H8Cl2F6N2O/c18-11-4-1-8(5-12(11)19)26-14-7-15(16(20,21)22)27-13-6-9(2-3-10(13)14)28-17(23,24)25/h1-7H,(H,26,27)

AuxInfo 1/1/N:2,3,1,4,6,5,7,10,12,8,13,14,9,11,15,16,17,27,28,21,22,23,24,25,26,19,18,20/E:(20,21,22)(23,24,25)/F:m/E:m/rA:36nCCCCCCCCCCCCCCCCCNNOFFFFFFClClHHHHHHHH/rB:;d1;d2;;;;s1;s5d8;s2d6;d7s8;s3d5;s4;s6d13;s7;s15;;s9d15;s10s11;s12s17;s16;s16;s16;s17;s17;s17;s13;s14;s1;s2;s3;s4;s5;s6;s7;s19;/rC:.8707,-.4993,0;4.1048,-3.3887,0;;4.9659,-3.8973,0;.8707,1.5185,0;4.983,-1.8923,0;3.4805,-.0073,0;1.7371,0,0;1.7414,1.0089,0;4.109,-2.3887,0;2.6039,-.5053,0;0,1.0089,0;5.8399,-3.4009,0;5.8529,-2.3958,0;3.4848,1.0014,0;4.3535,1.4968,0;-2.3827,1.3768,0;2.6125,1.5125,0;2.5983,-1.5053,0;-1.5181,1.8794,0;3.8581,2.3655,0;4.8489,.6281,0;5.2222,1.9921,0;-1.8801,.5123,0;-2.8852,2.2414,0;-3.2472,.8743,0;6.7009,-3.9095,0;6.7224,-1.9019,0;.8712,-.9993,0;3.6701,-3.6357,0;-.4326,-.2506,0;4.9616,-4.3973,0;.8707,2.0185,0;4.985,-1.3923,0;3.9121,-.2597,0;2.1639,-1.7529,0;

Duplicates CHEMBL5195333

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195333.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195333.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195333.sdf

Formula	C₁₇H₈Cl₂F₆N₂O
MW	441.17
InChIKey	YTSWHAXTWSKFKV-HXTKINSTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	38
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	6.4
logP	7.2756
PSA	34.15
MR	92.9917
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-278.09053
PM7_Total_Energy_ev	-6191.73479
PM7_Electronic_Energy_ev	-39537.9506
PM7_Dipole_Debye	6.74681
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.225
PM7_LUMO_Energy_ev	-1.988
PM7_COSMO_Area_square_ang	377.54
PM7_COSMO_Volue_cubic_ang	419.62
PM7_Electron_Affinity_ev	1.988
PM7_Ionization_Energy_ev	9.225
PM7_Energy_Gap_ev	7.237
PM7_Global_Hardness_ev	3.6185
PM7_Global_Softness_ev	0.2763576067431256
PM7_Chemical_Potential_ev	-5.6065
PM7_Electronigativity_ev	5.6065
PM7_Back_Donation_Energy_ev	-0.904625
PM7_Electrophilicity_ev	4.343352528672102
OPENEYE_Name	~{N}-(3,4-dichlorophenyl)-7-(trifluoromethoxy)-2-(trifluoromethyl)quinolin-4-amine
SMILES	c1cc(cc2c1c(cc(n2)C(F)(F)F)Nc3ccc(c(c3)Cl)Cl)OC(F)(F)F
Canonical_SMILES	Clc1ccc(cc1Cl)Nc1cc(nc2c1ccc(c2)OC(F)(F)F)C(F)(F)F
InChI	1/C17H8Cl2F6N2O/c18-11-4-1-8(5-12(11)19)26-14-7-15(16(20,21)22)27-13-6-9(2-3-10(13)14)28-17(23,24)25/h1-7H,(H,26,27)/f/h26H
InChI_3D	1S/C17H8Cl2F6N2O/c18-11-4-1-8(5-12(11)19)26-14-7-15(16(20,21)22)27-13-6-9(2-3-10(13)14)28-17(23,24)25/h1-7H,(H,26,27)
AuxInfo	1/1/N:2,3,1,4,6,5,7,10,12,8,13,14,9,11,15,16,17,27,28,21,22,23,24,25,26,19,18,20/E:(20,21,22)(23,24,25)/F:m/E:m/rA:36nCCCCCCCCCCCCCCCCCNNOFFFFFFClClHHHHHHHH/rB:;d1;d2;;;;s1;s5d8;s2d6;d7s8;s3d5;s4;s6d13;s7;s15;;s9d15;s10s11;s12s17;s16;s16;s16;s17;s17;s17;s13;s14;s1;s2;s3;s4;s5;s6;s7;s19;/rC:.8707,-.4993,0;4.1048,-3.3887,0;;4.9659,-3.8973,0;.8707,1.5185,0;4.983,-1.8923,0;3.4805,-.0073,0;1.7371,0,0;1.7414,1.0089,0;4.109,-2.3887,0;2.6039,-.5053,0;0,1.0089,0;5.8399,-3.4009,0;5.8529,-2.3958,0;3.4848,1.0014,0;4.3535,1.4968,0;-2.3827,1.3768,0;2.6125,1.5125,0;2.5983,-1.5053,0;-1.5181,1.8794,0;3.8581,2.3655,0;4.8489,.6281,0;5.2222,1.9921,0;-1.8801,.5123,0;-2.8852,2.2414,0;-3.2472,.8743,0;6.7009,-3.9095,0;6.7224,-1.9019,0;.8712,-.9993,0;3.6701,-3.6357,0;-.4326,-.2506,0;4.9616,-4.3973,0;.8707,2.0185,0;4.985,-1.3923,0;3.9121,-.2597,0;2.1639,-1.7529,0;
Duplicates	CHEMBL5195333
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195333.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195333.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195333.sdf