CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197499 (2540369)

Formula C₁₆H₇F₉N₄O

MW 442.26

InChIKey DJAAHTLVBPWBQB-PJQSKVNONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 30

Number_Rings 3

Number_Bonds 39

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.59

logP 5.1911

PSA 70.67

MR 84.7084

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -390.34125

PM7_Total_Energy_ev -7290.82507

PM7_Electronic_Energy_ev -45324.79349

PM7_Dipole_Debye 6.02364

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.468

PM7_LUMO_Energy_ev -1.959

PM7_COSMO_Area_square_ang 371.15

PM7_COSMO_Volue_cubic_ang 409.86

PM7_Electron_Affinity_ev 1.959

PM7_Ionization_Energy_ev 9.468

PM7_Energy_Gap_ev 7.509

PM7_Global_Hardness_ev 3.7545

PM7_Global_Softness_ev 0.26634705020641897

PM7_Chemical_Potential_ev -5.7135

PM7_Electronigativity_ev 5.7135

PM7_Back_Donation_Energy_ev -0.938625

PM7_Electrophilicity_ev 4.34732750699161

OPENEYE_Name 2,7-bis(trifluoromethyl)-5-[[6-(trifluoromethyl)pyridazin-3-yl]amino]-1~{H}-quinolin-4-one

SMILES c1cc(nnc1C(F)(F)F)Nc2cc(cc3c2c(=O)cc([nH]3)C(F)(F)F)C(F)(F)F

Canonical_SMILES O=c1cc([nH]c2c1c(Nc1ccc(nn1)C(F)(F)F)cc(c2)C(F)(F)F)C(F)(F)F

InChI 1/C16H7F9N4O/c17-14(18,19)6-3-7-13(9(30)5-11(26-7)16(23,24)25)8(4-6)27-12-2-1-10(28-29-12)15(20,21)22/h1-5H,(H,26,30)(H,27,29)/f/h26-27H

InChI_3D 1S/C16H7F9N4O/c17-14(18,19)6-3-7-13(9(30)5-11(26-7)16(23,24)25)8(4-6)27-12-2-1-10(28-29-12)15(20,21)22/h1-5H,(H,26,30)(H,27,29)

AuxInfo 1/1/N:1,2,3,4,11,6,7,8,12,9,13,10,5,14,15,16,22,23,24,25,26,27,28,29,30,19,20,17,18,21/E:(17,18,19)(20,21,22)(23,24,25)/F:m/E:m/rA:37nCCCCCCCCCCCCCCCCNNNNOFFFFFFFFFHHHHHHH/rB:d1;;;;d3s4;s3d5;d4s5;s1;s2;;s5s11;d11;s6;s9;s13;d9;d10s17;s7s13;s8s10;d12;s14;s14;s14;s15;s15;s15;s16;s16;s16;s1;s2;s3;s4;s11;s19;s20;/rC:-.8574,-3.5047,0;.006,-3.0002,0;.8707,1.5185,0;;1.7371,0,0;0,1.0089,0;1.7414,1.0089,0;.8707,-.4993,0;-1.7291,-3.0043,0;.0063,-2.0002,0;3.4805,-.0073,0;2.6039,-.5053,0;3.4848,1.0014,0;-.8675,1.5063,0;-2.5924,-3.5089,0;4.3535,1.4968,0;-1.7374,-1.9994,0;-.8654,-1.4998,0;2.6125,1.5125,0;.8718,-1.4993,0;2.5983,-1.5053,0;-1.3649,.6388,0;-.3701,2.3738,0;-1.735,2.0038,0;-2.0878,-4.3723,0;-3.0971,-2.6456,0;-3.4558,-4.0136,0;3.8581,2.3655,0;4.8489,.6281,0;5.2222,1.9921,0;-.8555,-4.0047,0;.4396,-3.2492,0;.8707,2.0185,0;-.4326,-.2506,0;3.9121,-.2597,0;2.614,2.0125,0;1.305,-1.7488,0;

Duplicates CHEMBL5197499

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197499.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197499.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197499.sdf

Formula	C₁₆H₇F₉N₄O
MW	442.26
InChIKey	DJAAHTLVBPWBQB-PJQSKVNONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	30
Number_Rings	3
Number_Bonds	39
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.59
logP	5.1911
PSA	70.67
MR	84.7084
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-390.34125
PM7_Total_Energy_ev	-7290.82507
PM7_Electronic_Energy_ev	-45324.79349
PM7_Dipole_Debye	6.02364
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.468
PM7_LUMO_Energy_ev	-1.959
PM7_COSMO_Area_square_ang	371.15
PM7_COSMO_Volue_cubic_ang	409.86
PM7_Electron_Affinity_ev	1.959
PM7_Ionization_Energy_ev	9.468
PM7_Energy_Gap_ev	7.509
PM7_Global_Hardness_ev	3.7545
PM7_Global_Softness_ev	0.26634705020641897
PM7_Chemical_Potential_ev	-5.7135
PM7_Electronigativity_ev	5.7135
PM7_Back_Donation_Energy_ev	-0.938625
PM7_Electrophilicity_ev	4.34732750699161
OPENEYE_Name	2,7-bis(trifluoromethyl)-5-[[6-(trifluoromethyl)pyridazin-3-yl]amino]-1~{H}-quinolin-4-one
SMILES	c1cc(nnc1C(F)(F)F)Nc2cc(cc3c2c(=O)cc([nH]3)C(F)(F)F)C(F)(F)F
Canonical_SMILES	O=c1cc([nH]c2c1c(Nc1ccc(nn1)C(F)(F)F)cc(c2)C(F)(F)F)C(F)(F)F
InChI	1/C16H7F9N4O/c17-14(18,19)6-3-7-13(9(30)5-11(26-7)16(23,24)25)8(4-6)27-12-2-1-10(28-29-12)15(20,21)22/h1-5H,(H,26,30)(H,27,29)/f/h26-27H
InChI_3D	1S/C16H7F9N4O/c17-14(18,19)6-3-7-13(9(30)5-11(26-7)16(23,24)25)8(4-6)27-12-2-1-10(28-29-12)15(20,21)22/h1-5H,(H,26,30)(H,27,29)
AuxInfo	1/1/N:1,2,3,4,11,6,7,8,12,9,13,10,5,14,15,16,22,23,24,25,26,27,28,29,30,19,20,17,18,21/E:(17,18,19)(20,21,22)(23,24,25)/F:m/E:m/rA:37nCCCCCCCCCCCCCCCCNNNNOFFFFFFFFFHHHHHHH/rB:d1;;;;d3s4;s3d5;d4s5;s1;s2;;s5s11;d11;s6;s9;s13;d9;d10s17;s7s13;s8s10;d12;s14;s14;s14;s15;s15;s15;s16;s16;s16;s1;s2;s3;s4;s11;s19;s20;/rC:-.8574,-3.5047,0;.006,-3.0002,0;.8707,1.5185,0;;1.7371,0,0;0,1.0089,0;1.7414,1.0089,0;.8707,-.4993,0;-1.7291,-3.0043,0;.0063,-2.0002,0;3.4805,-.0073,0;2.6039,-.5053,0;3.4848,1.0014,0;-.8675,1.5063,0;-2.5924,-3.5089,0;4.3535,1.4968,0;-1.7374,-1.9994,0;-.8654,-1.4998,0;2.6125,1.5125,0;.8718,-1.4993,0;2.5983,-1.5053,0;-1.3649,.6388,0;-.3701,2.3738,0;-1.735,2.0038,0;-2.0878,-4.3723,0;-3.0971,-2.6456,0;-3.4558,-4.0136,0;3.8581,2.3655,0;4.8489,.6281,0;5.2222,1.9921,0;-.8555,-4.0047,0;.4396,-3.2492,0;.8707,2.0185,0;-.4326,-.2506,0;3.9121,-.2597,0;2.614,2.0125,0;1.305,-1.7488,0;
Duplicates	CHEMBL5197499
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197499.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197499.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197499.sdf