CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198377 (2541301)

Formula C₁₈H₁₀F₆N₂O₂

MW 400.29

InChIKey TWSPLGPLXNIHTF-LNNLXFCONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 41

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.4

logP 5.8177

PSA 43.38

MR 87.3537

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -280.42444

PM7_Total_Energy_ev -6102.14232

PM7_Electronic_Energy_ev -39098.19012

PM7_Dipole_Debye 6.5793

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.771

PM7_LUMO_Energy_ev -1.972

PM7_COSMO_Area_square_ang 358.94

PM7_COSMO_Volue_cubic_ang 395.7

PM7_Electron_Affinity_ev 1.972

PM7_Ionization_Energy_ev 8.771

PM7_Energy_Gap_ev 6.799

PM7_Global_Hardness_ev 3.3995

PM7_Global_Softness_ev 0.29416090601559053

PM7_Chemical_Potential_ev -5.3715

PM7_Electronigativity_ev 5.3715

PM7_Back_Donation_Energy_ev -0.849875

PM7_Electrophilicity_ev 4.243714112369466

OPENEYE_Name ~{N}-(1,3-benzodioxol-5-yl)-2,7-bis(trifluoromethyl)quinolin-4-amine

SMILES c1cc(cc2c1c(cc(n2)C(F)(F)F)Nc3ccc4c(c3)OCO4)C(F)(F)F

Canonical_SMILES FC(c1cc(Nc2ccc3c(c2)OCO3)c2c(n1)cc(cc2)C(F)(F)F)(F)F

InChI 1/C18H10F6N2O2/c19-17(20,21)9-1-3-11-12(5-9)26-16(18(22,23)24)7-13(11)25-10-2-4-14-15(6-10)28-8-27-14/h1-7H,8H2,(H,25,26)/f/h25H

InChI_3D 1S/C18H10F6N2O2/c19-17(20,21)9-1-3-11-12(5-9)26-16(18(22,23)24)7-13(11)25-10-2-4-14-15(6-10)28-8-27-14/h1-7H,8H2,(H,25,26)

AuxInfo 1/1/N:2,3,1,4,5,6,7,16,9,11,8,10,12,13,14,15,17,18,23,24,25,26,27,28,20,19,21,22/E:(19,20,21)(22,23,24)/F:m/E:m/rA:38nCCCCCCCCCCCCCCCCCCNNOOFFFFFFHHHHHHHHHH/rB:d1;;d3;;;;s1;s2d5;s5d8;s3d6;d7s8;s4;s6d13;s7;;s9;s15;s10d15;s11s12;s13s16;s14s16;s17;s17;s17;s18;s18;s18;s1;s2;s3;s4;s5;s6;s7;s16;s16;s20;/rC:.8707,-.4993,0;;4.1048,-3.3945,0;4.9706,-3.906,0;.8707,1.5185,0;4.979,-1.8945,0;3.4805,-.0073,0;1.7371,0,0;0,1.0089,0;1.7414,1.0089,0;4.109,-2.3887,0;2.6039,-.5053,0;5.8408,-3.4018,0;5.845,-2.3947,0;3.4848,1.0014,0;7.3926,-2.9046,0;-.8675,1.5063,0;4.3535,1.4968,0;2.6125,1.5125,0;2.5983,-1.5053,0;6.7972,-3.7168,0;6.804,-2.0874,0;-1.3649,.6388,0;-.3701,2.3738,0;-1.735,2.0038,0;3.8581,2.3655,0;4.8489,.6281,0;5.2222,1.9921,0;.8712,-.9993,0;-.4326,-.2506,0;3.67,-3.6414,0;4.9686,-4.406,0;.8707,2.0185,0;4.9808,-1.3945,0;3.9121,-.2597,0;7.7628,-3.2408,0;7.7656,-2.5716,0;2.1639,-1.7529,0;

Duplicates CHEMBL5198377

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198377.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198377.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198377.sdf

Formula	C₁₈H₁₀F₆N₂O₂
MW	400.29
InChIKey	TWSPLGPLXNIHTF-LNNLXFCONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	41
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.4
logP	5.8177
PSA	43.38
MR	87.3537
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-280.42444
PM7_Total_Energy_ev	-6102.14232
PM7_Electronic_Energy_ev	-39098.19012
PM7_Dipole_Debye	6.5793
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.771
PM7_LUMO_Energy_ev	-1.972
PM7_COSMO_Area_square_ang	358.94
PM7_COSMO_Volue_cubic_ang	395.7
PM7_Electron_Affinity_ev	1.972
PM7_Ionization_Energy_ev	8.771
PM7_Energy_Gap_ev	6.799
PM7_Global_Hardness_ev	3.3995
PM7_Global_Softness_ev	0.29416090601559053
PM7_Chemical_Potential_ev	-5.3715
PM7_Electronigativity_ev	5.3715
PM7_Back_Donation_Energy_ev	-0.849875
PM7_Electrophilicity_ev	4.243714112369466
OPENEYE_Name	~{N}-(1,3-benzodioxol-5-yl)-2,7-bis(trifluoromethyl)quinolin-4-amine
SMILES	c1cc(cc2c1c(cc(n2)C(F)(F)F)Nc3ccc4c(c3)OCO4)C(F)(F)F
Canonical_SMILES	FC(c1cc(Nc2ccc3c(c2)OCO3)c2c(n1)cc(cc2)C(F)(F)F)(F)F
InChI	1/C18H10F6N2O2/c19-17(20,21)9-1-3-11-12(5-9)26-16(18(22,23)24)7-13(11)25-10-2-4-14-15(6-10)28-8-27-14/h1-7H,8H2,(H,25,26)/f/h25H
InChI_3D	1S/C18H10F6N2O2/c19-17(20,21)9-1-3-11-12(5-9)26-16(18(22,23)24)7-13(11)25-10-2-4-14-15(6-10)28-8-27-14/h1-7H,8H2,(H,25,26)
AuxInfo	1/1/N:2,3,1,4,5,6,7,16,9,11,8,10,12,13,14,15,17,18,23,24,25,26,27,28,20,19,21,22/E:(19,20,21)(22,23,24)/F:m/E:m/rA:38nCCCCCCCCCCCCCCCCCCNNOOFFFFFFHHHHHHHHHH/rB:d1;;d3;;;;s1;s2d5;s5d8;s3d6;d7s8;s4;s6d13;s7;;s9;s15;s10d15;s11s12;s13s16;s14s16;s17;s17;s17;s18;s18;s18;s1;s2;s3;s4;s5;s6;s7;s16;s16;s20;/rC:.8707,-.4993,0;;4.1048,-3.3945,0;4.9706,-3.906,0;.8707,1.5185,0;4.979,-1.8945,0;3.4805,-.0073,0;1.7371,0,0;0,1.0089,0;1.7414,1.0089,0;4.109,-2.3887,0;2.6039,-.5053,0;5.8408,-3.4018,0;5.845,-2.3947,0;3.4848,1.0014,0;7.3926,-2.9046,0;-.8675,1.5063,0;4.3535,1.4968,0;2.6125,1.5125,0;2.5983,-1.5053,0;6.7972,-3.7168,0;6.804,-2.0874,0;-1.3649,.6388,0;-.3701,2.3738,0;-1.735,2.0038,0;3.8581,2.3655,0;4.8489,.6281,0;5.2222,1.9921,0;.8712,-.9993,0;-.4326,-.2506,0;3.67,-3.6414,0;4.9686,-4.406,0;.8707,2.0185,0;4.9808,-1.3945,0;3.9121,-.2597,0;7.7628,-3.2408,0;7.7656,-2.5716,0;2.1639,-1.7529,0;
Duplicates	CHEMBL5198377
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198377.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198377.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198377.sdf