CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191908 (2534250)

Formula C₁₈H₉F₆N₃

MW 381.29

InChIKey AGAWMWDIYTWCBP-HXTKINSTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 38

Rotat_Bonds 2

Unbranched_Chain 2

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 0

XLogP3 0

XLogP 4.44

logP 5.96068

PSA 48.71

MR 86.0057

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -191.49262

PM7_Total_Energy_ev -5684.51955

PM7_Electronic_Energy_ev -35650.57556

PM7_Dipole_Debye 8.21743

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.309

PM7_LUMO_Energy_ev -2.117

PM7_COSMO_Area_square_ang 356.59

PM7_COSMO_Volue_cubic_ang 392.27

PM7_Electron_Affinity_ev 2.117

PM7_Ionization_Energy_ev 9.309

PM7_Energy_Gap_ev 7.192

PM7_Global_Hardness_ev 3.596

PM7_Global_Softness_ev 0.27808676307007785

PM7_Chemical_Potential_ev -5.713

PM7_Electronigativity_ev 5.713

PM7_Back_Donation_Energy_ev -0.899

PM7_Electrophilicity_ev 4.538149193548387

OPENEYE_Name 3-[[2,7-bis(trifluoromethyl)-4-quinolyl]amino]benzonitrile

SMILES C(#N)c1cccc(c1)Nc2cc(nc3c2ccc(c3)C(F)(F)F)C(F)(F)F

Canonical_SMILES N#Cc1cccc(c1)Nc1cc(nc2c1ccc(c2)C(F)(F)F)C(F)(F)F

InChI 1/C18H9F6N3/c19-17(20,21)11-4-5-13-14(7-11)27-16(18(22,23)24)8-15(13)26-12-3-1-2-10(6-12)9-25/h1-8H,(H,26,27)/f/h26H

InChI_3D 1S/C18H9F6N3/c19-17(20,21)11-4-5-13-14(7-11)27-16(18(22,23)24)8-15(13)26-12-3-1-2-10(6-12)9-25/h1-8H,(H,26,27)

AuxInfo 1/1/N:2,3,6,5,4,7,8,9,1,10,12,14,11,13,15,16,17,18,22,23,24,25,26,27,19,21,20/E:(19,20,21)(22,23,24)/F:m/E:m/rA:36nCCCCCCCCCCCCCCCCCCNNNFFFFFFHHHHHHHHH/rB:;d2;;d4;s2;;;;s1s3d7;s4;s5d8;s8d11;d6s7;d9s11;s9;s12;s16;t1;s13d16;s14s15;s17;s17;s17;s18;s18;s18;s2;s3;s4;s5;s6;s7;s8;s9;s21;/rC:4.9729,-4.9013,0;5.8529,-2.4036,0;5.8444,-3.4036,0;.8707,-.4993,0;;4.9852,-1.8962,0;4.1093,-3.3939,0;.8707,1.5185,0;3.4805,-.0073,0;4.977,-3.9013,0;1.7371,0,0;0,1.0089,0;1.7414,1.0089,0;4.109,-2.3887,0;2.6039,-.5053,0;3.4848,1.0014,0;-.8675,1.5063,0;4.3535,1.4968,0;4.9688,-5.9013,0;2.6125,1.5125,0;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;6.2876,-2.1567,0;6.276,-3.656,0;.8712,-.9993,0;-.4326,-.2506,0;4.9894,-1.3962,0;3.6756,-3.6427,0;.8707,2.0185,0;3.9121,-.2597,0;2.1639,-1.7529,0;

Duplicates CHEMBL5191908

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191908.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191908.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191908.sdf

Formula	C₁₈H₉F₆N₃
MW	381.29
InChIKey	AGAWMWDIYTWCBP-HXTKINSTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	38
Rotat_Bonds	2
Unbranched_Chain	2
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	0
XLogP3	0
XLogP	4.44
logP	5.96068
PSA	48.71
MR	86.0057
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-191.49262
PM7_Total_Energy_ev	-5684.51955
PM7_Electronic_Energy_ev	-35650.57556
PM7_Dipole_Debye	8.21743
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.309
PM7_LUMO_Energy_ev	-2.117
PM7_COSMO_Area_square_ang	356.59
PM7_COSMO_Volue_cubic_ang	392.27
PM7_Electron_Affinity_ev	2.117
PM7_Ionization_Energy_ev	9.309
PM7_Energy_Gap_ev	7.192
PM7_Global_Hardness_ev	3.596
PM7_Global_Softness_ev	0.27808676307007785
PM7_Chemical_Potential_ev	-5.713
PM7_Electronigativity_ev	5.713
PM7_Back_Donation_Energy_ev	-0.899
PM7_Electrophilicity_ev	4.538149193548387
OPENEYE_Name	3-[[2,7-bis(trifluoromethyl)-4-quinolyl]amino]benzonitrile
SMILES	C(#N)c1cccc(c1)Nc2cc(nc3c2ccc(c3)C(F)(F)F)C(F)(F)F
Canonical_SMILES	N#Cc1cccc(c1)Nc1cc(nc2c1ccc(c2)C(F)(F)F)C(F)(F)F
InChI	1/C18H9F6N3/c19-17(20,21)11-4-5-13-14(7-11)27-16(18(22,23)24)8-15(13)26-12-3-1-2-10(6-12)9-25/h1-8H,(H,26,27)/f/h26H
InChI_3D	1S/C18H9F6N3/c19-17(20,21)11-4-5-13-14(7-11)27-16(18(22,23)24)8-15(13)26-12-3-1-2-10(6-12)9-25/h1-8H,(H,26,27)
AuxInfo	1/1/N:2,3,6,5,4,7,8,9,1,10,12,14,11,13,15,16,17,18,22,23,24,25,26,27,19,21,20/E:(19,20,21)(22,23,24)/F:m/E:m/rA:36nCCCCCCCCCCCCCCCCCCNNNFFFFFFHHHHHHHHH/rB:;d2;;d4;s2;;;;s1s3d7;s4;s5d8;s8d11;d6s7;d9s11;s9;s12;s16;t1;s13d16;s14s15;s17;s17;s17;s18;s18;s18;s2;s3;s4;s5;s6;s7;s8;s9;s21;/rC:4.9729,-4.9013,0;5.8529,-2.4036,0;5.8444,-3.4036,0;.8707,-.4993,0;;4.9852,-1.8962,0;4.1093,-3.3939,0;.8707,1.5185,0;3.4805,-.0073,0;4.977,-3.9013,0;1.7371,0,0;0,1.0089,0;1.7414,1.0089,0;4.109,-2.3887,0;2.6039,-.5053,0;3.4848,1.0014,0;-.8675,1.5063,0;4.3535,1.4968,0;4.9688,-5.9013,0;2.6125,1.5125,0;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;6.2876,-2.1567,0;6.276,-3.656,0;.8712,-.9993,0;-.4326,-.2506,0;4.9894,-1.3962,0;3.6756,-3.6427,0;.8707,2.0185,0;3.9121,-.2597,0;2.1639,-1.7529,0;
Duplicates	CHEMBL5191908
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191908.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191908.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191908.sdf