CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185569 (2527363)

Formula C₁₈H₁₀F₆N₄

MW 396.3

InChIKey LOJKUFSRYQTMQS-SKKVRFOWNA-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 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.5

logP 5.9653

PSA 53.6

MR 90.9424

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -179.58042

PM7_Total_Energy_ev -5883.87489

PM7_Electronic_Energy_ev -38178.88359

PM7_Dipole_Debye 5.64945

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.776

PM7_LUMO_Energy_ev -2.075

PM7_COSMO_Area_square_ang 359.12

PM7_COSMO_Volue_cubic_ang 399.03

PM7_Electron_Affinity_ev 2.075

PM7_Ionization_Energy_ev 8.776

PM7_Energy_Gap_ev 6.701

PM7_Global_Hardness_ev 3.3505

PM7_Global_Softness_ev 0.29846291598268915

PM7_Chemical_Potential_ev -5.4255

PM7_Electronigativity_ev 5.4255

PM7_Back_Donation_Energy_ev -0.837625

PM7_Electrophilicity_ev 4.392784696313983

OPENEYE_Name ~{N}-(1~{H}-indazol-4-yl)-2,7-bis(trifluoromethyl)quinolin-4-amine

SMILES c1cc2c(cn[nH]2)c(c1)Nc3cc(nc4c3ccc(c4)C(F)(F)F)C(F)(F)F

Canonical_SMILES FC(c1cc(Nc2cccc3c2cn[nH]3)c2c(n1)cc(cc2)C(F)(F)F)(F)F

InChI 1/C18H10F6N4/c19-17(20,21)9-4-5-10-14(6-9)27-16(18(22,23)24)7-15(10)26-12-2-1-3-13-11(12)8-25-28-13/h1-8H,(H,25,28)(H,26,27)/f/h26,28H

InChI_3D 1S/C18H10F6N4/c19-17(20,21)9-4-5-10-14(6-9)27-16(18(22,23)24)7-15(10)26-12-2-1-3-13-11(12)8-25-28-13/h1-8H,(H,25,28)(H,26,27)

AuxInfo 1/1/N:1,5,4,3,2,6,7,8,11,9,10,14,13,12,15,16,17,18,23,24,25,26,27,28,19,22,20,21/E:(19,20,21)(22,23,24)/F:m/E:m/rA:38nCCCCCCCCCCCCCCCCCCNNNNFFFFFFHHHHHHHHHH/rB:;d2;d1;s1;;;;s2;s8;s3d6;s6d9;s4d10;d5s10;d7s9;s7;s11;s16;d8;s12d16;s13s19;s14s15;s17;s17;s17;s18;s18;s18;s1;s2;s3;s4;s5;s6;s7;s8;s21;s22;/rC:5.8452,-2.3976,0;.8707,-.4993,0;;5.846,-3.4032,0;4.9767,-1.8903,0;.8707,1.5185,0;3.4805,-.0073,0;3.3482,-4.0588,0;1.7371,0,0;4.1,-3.3887,0;0,1.0089,0;1.7414,1.0089,0;4.9697,-3.8966,0;4.109,-2.3887,0;2.6039,-.5053,0;3.4848,1.0014,0;-.8675,1.5063,0;4.3535,1.4968,0;3.7532,-4.9809,0;2.6125,1.5125,0;4.7552,-4.8805,0;2.5983,-1.5053,0;-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;6.2787,-2.1485,0;.8712,-.9993,0;-.4326,-.2506,0;6.2778,-3.6554,0;4.9785,-1.3903,0;.8707,2.0185,0;3.9121,-.2597,0;2.8596,-3.9523,0;5.0878,-5.2538,0;2.1639,-1.7529,0;

Duplicates CHEMBL5185569

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185569.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185569.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185569.sdf

Formula	C₁₈H₁₀F₆N₄
MW	396.3
InChIKey	LOJKUFSRYQTMQS-SKKVRFOWNA-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	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.5
logP	5.9653
PSA	53.6
MR	90.9424
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-179.58042
PM7_Total_Energy_ev	-5883.87489
PM7_Electronic_Energy_ev	-38178.88359
PM7_Dipole_Debye	5.64945
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.776
PM7_LUMO_Energy_ev	-2.075
PM7_COSMO_Area_square_ang	359.12
PM7_COSMO_Volue_cubic_ang	399.03
PM7_Electron_Affinity_ev	2.075
PM7_Ionization_Energy_ev	8.776
PM7_Energy_Gap_ev	6.701
PM7_Global_Hardness_ev	3.3505
PM7_Global_Softness_ev	0.29846291598268915
PM7_Chemical_Potential_ev	-5.4255
PM7_Electronigativity_ev	5.4255
PM7_Back_Donation_Energy_ev	-0.837625
PM7_Electrophilicity_ev	4.392784696313983
OPENEYE_Name	~{N}-(1~{H}-indazol-4-yl)-2,7-bis(trifluoromethyl)quinolin-4-amine
SMILES	c1cc2c(cn[nH]2)c(c1)Nc3cc(nc4c3ccc(c4)C(F)(F)F)C(F)(F)F
Canonical_SMILES	FC(c1cc(Nc2cccc3c2cn[nH]3)c2c(n1)cc(cc2)C(F)(F)F)(F)F
InChI	1/C18H10F6N4/c19-17(20,21)9-4-5-10-14(6-9)27-16(18(22,23)24)7-15(10)26-12-2-1-3-13-11(12)8-25-28-13/h1-8H,(H,25,28)(H,26,27)/f/h26,28H
InChI_3D	1S/C18H10F6N4/c19-17(20,21)9-4-5-10-14(6-9)27-16(18(22,23)24)7-15(10)26-12-2-1-3-13-11(12)8-25-28-13/h1-8H,(H,25,28)(H,26,27)
AuxInfo	1/1/N:1,5,4,3,2,6,7,8,11,9,10,14,13,12,15,16,17,18,23,24,25,26,27,28,19,22,20,21/E:(19,20,21)(22,23,24)/F:m/E:m/rA:38nCCCCCCCCCCCCCCCCCCNNNNFFFFFFHHHHHHHHHH/rB:;d2;d1;s1;;;;s2;s8;s3d6;s6d9;s4d10;d5s10;d7s9;s7;s11;s16;d8;s12d16;s13s19;s14s15;s17;s17;s17;s18;s18;s18;s1;s2;s3;s4;s5;s6;s7;s8;s21;s22;/rC:5.8452,-2.3976,0;.8707,-.4993,0;;5.846,-3.4032,0;4.9767,-1.8903,0;.8707,1.5185,0;3.4805,-.0073,0;3.3482,-4.0588,0;1.7371,0,0;4.1,-3.3887,0;0,1.0089,0;1.7414,1.0089,0;4.9697,-3.8966,0;4.109,-2.3887,0;2.6039,-.5053,0;3.4848,1.0014,0;-.8675,1.5063,0;4.3535,1.4968,0;3.7532,-4.9809,0;2.6125,1.5125,0;4.7552,-4.8805,0;2.5983,-1.5053,0;-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;6.2787,-2.1485,0;.8712,-.9993,0;-.4326,-.2506,0;6.2778,-3.6554,0;4.9785,-1.3903,0;.8707,2.0185,0;3.9121,-.2597,0;2.8596,-3.9523,0;5.0878,-5.2538,0;2.1639,-1.7529,0;
Duplicates	CHEMBL5185569
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185569.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185569.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185500-0005185749/CHEMBL5185569.sdf