CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193664 (2536183)

Formula C₁₇H₁₁F₃N₄O₂

MW 360.3

InChIKey CBHRTFUQMXFXFP-LNNLXFCONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 40

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.15

logP 3.6292

PSA 72.94

MR 87.5843

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -88.38367

PM7_Total_Energy_ev -4966.66212

PM7_Electronic_Energy_ev -32864.06654

PM7_Dipole_Debye 4.90405

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.955

PM7_LUMO_Energy_ev -1.275

PM7_COSMO_Area_square_ang 341.24

PM7_COSMO_Volue_cubic_ang 373.79

PM7_Electron_Affinity_ev 1.275

PM7_Ionization_Energy_ev 8.955

PM7_Energy_Gap_ev 7.68

PM7_Global_Hardness_ev 3.84

PM7_Global_Softness_ev 0.2604166666666667

PM7_Chemical_Potential_ev -5.115

PM7_Electronigativity_ev 5.115

PM7_Back_Donation_Energy_ev -0.96

PM7_Electrophilicity_ev 3.406669921875

OPENEYE_Name 4-methyl-7-[4-(trifluoromethyl)phenyl]-4,5,7,12-tetrazatricyclo[6.4.0.0^{2,6}]dodeca-1(8),2,5,9,11-pentaene-11-carboxylic acid

SMILES c1cc(ccc1C(F)(F)F)n2c3ccc(nc3c4c2nn(c4)C)C(=O)O

Canonical_SMILES Cn1nc2c(c1)c1c(n2c2ccc(cc2)C(F)(F)F)ccc(n1)C(=O)O

InChI 1/C17H11F3N4O2/c1-23-8-11-14-13(7-6-12(21-14)16(25)26)24(15(11)22-23)10-4-2-9(3-5-10)17(18,19)20/h2-8H,1H3,(H,25,26)/f/h25H

InChI_3D 1S/C17H11F3N4O2/c1-23-8-11-14-13(7-6-12(21-14)16(25)26)24(15(11)22-23)10-4-2-9(3-5-10)17(18,19)20/h2-8H,1H3,(H,25,26)

AuxInfo 1/1/N:16,1,2,4,5,6,3,7,9,12,8,13,11,10,14,15,17,24,25,26,18,19,20,21,22,23/E:(2,3)(4,5)(18,19,20)(25,26)/F:16,1,2,4,5,6,3,7,9,12,8,13,11,10,14,15,17,24,25,26,18,19,20,21,23,22/E:(2,3)(4,5)(18,19,20)/rA:37nCCCCCCCCCCCCCCCCCNNNNOOFFFHHHHHHHHHHH/rB:;;d1;s2;d3;;d7;s1d2;s8;s3d10;s4d5;s6;s8;s13;;s9;s10d13;d14;s7s16s19;s11s12s14;d15;s15;s17;s17;s17;s1;s2;s3;s4;s5;s6;s7;s16;s16;s16;s23;/rC:2.6466,-2.9774,0;4.297,-2.4422,0;.8635,-.5043,0;2.3365,-2.0212,0;3.9869,-1.486,0;;3.2838,2.1191,0;2.6984,1.3061,0;3.6252,-3.183,0;1.7426,.9967,0;1.7415,-.0079,0;3.0051,-1.2706,0;.0051,1.0055,0;3.2908,.4981,0;-.8596,1.5078,0;5.0443,2.4051,0;3.9337,-4.1343,0;.8736,1.5067,0;4.2422,.8118,0;4.2379,1.8138,0;2.6967,-.3194,0;-.857,2.5078,0;-1.7269,1.0101,0;4.8849,-3.8258,0;2.9825,-4.4427,0;4.2421,-5.0855,0;2.3123,-3.3492,0;4.7859,-2.5472,0;.86,-1.0043,0;1.8472,-1.9184,0;4.3228,-1.1156,0;-.4343,-.2478,0;3.1272,2.5939,0;4.7487,2.8083,0;5.34,2.0019,0;5.4476,2.7008,0;-2.1593,1.2612,0;

Duplicates CHEMBL5193664

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193664.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193664.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193664.sdf

Formula	C₁₇H₁₁F₃N₄O₂
MW	360.3
InChIKey	CBHRTFUQMXFXFP-LNNLXFCONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	40
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.15
logP	3.6292
PSA	72.94
MR	87.5843
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-88.38367
PM7_Total_Energy_ev	-4966.66212
PM7_Electronic_Energy_ev	-32864.06654
PM7_Dipole_Debye	4.90405
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.955
PM7_LUMO_Energy_ev	-1.275
PM7_COSMO_Area_square_ang	341.24
PM7_COSMO_Volue_cubic_ang	373.79
PM7_Electron_Affinity_ev	1.275
PM7_Ionization_Energy_ev	8.955
PM7_Energy_Gap_ev	7.68
PM7_Global_Hardness_ev	3.84
PM7_Global_Softness_ev	0.2604166666666667
PM7_Chemical_Potential_ev	-5.115
PM7_Electronigativity_ev	5.115
PM7_Back_Donation_Energy_ev	-0.96
PM7_Electrophilicity_ev	3.406669921875
OPENEYE_Name	4-methyl-7-[4-(trifluoromethyl)phenyl]-4,5,7,12-tetrazatricyclo[6.4.0.0^{2,6}]dodeca-1(8),2,5,9,11-pentaene-11-carboxylic acid
SMILES	c1cc(ccc1C(F)(F)F)n2c3ccc(nc3c4c2nn(c4)C)C(=O)O
Canonical_SMILES	Cn1nc2c(c1)c1c(n2c2ccc(cc2)C(F)(F)F)ccc(n1)C(=O)O
InChI	1/C17H11F3N4O2/c1-23-8-11-14-13(7-6-12(21-14)16(25)26)24(15(11)22-23)10-4-2-9(3-5-10)17(18,19)20/h2-8H,1H3,(H,25,26)/f/h25H
InChI_3D	1S/C17H11F3N4O2/c1-23-8-11-14-13(7-6-12(21-14)16(25)26)24(15(11)22-23)10-4-2-9(3-5-10)17(18,19)20/h2-8H,1H3,(H,25,26)
AuxInfo	1/1/N:16,1,2,4,5,6,3,7,9,12,8,13,11,10,14,15,17,24,25,26,18,19,20,21,22,23/E:(2,3)(4,5)(18,19,20)(25,26)/F:16,1,2,4,5,6,3,7,9,12,8,13,11,10,14,15,17,24,25,26,18,19,20,21,23,22/E:(2,3)(4,5)(18,19,20)/rA:37nCCCCCCCCCCCCCCCCCNNNNOOFFFHHHHHHHHHHH/rB:;;d1;s2;d3;;d7;s1d2;s8;s3d10;s4d5;s6;s8;s13;;s9;s10d13;d14;s7s16s19;s11s12s14;d15;s15;s17;s17;s17;s1;s2;s3;s4;s5;s6;s7;s16;s16;s16;s23;/rC:2.6466,-2.9774,0;4.297,-2.4422,0;.8635,-.5043,0;2.3365,-2.0212,0;3.9869,-1.486,0;;3.2838,2.1191,0;2.6984,1.3061,0;3.6252,-3.183,0;1.7426,.9967,0;1.7415,-.0079,0;3.0051,-1.2706,0;.0051,1.0055,0;3.2908,.4981,0;-.8596,1.5078,0;5.0443,2.4051,0;3.9337,-4.1343,0;.8736,1.5067,0;4.2422,.8118,0;4.2379,1.8138,0;2.6967,-.3194,0;-.857,2.5078,0;-1.7269,1.0101,0;4.8849,-3.8258,0;2.9825,-4.4427,0;4.2421,-5.0855,0;2.3123,-3.3492,0;4.7859,-2.5472,0;.86,-1.0043,0;1.8472,-1.9184,0;4.3228,-1.1156,0;-.4343,-.2478,0;3.1272,2.5939,0;4.7487,2.8083,0;5.34,2.0019,0;5.4476,2.7008,0;-2.1593,1.2612,0;
Duplicates	CHEMBL5193664
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193664.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193664.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193500-0005193749/CHEMBL5193664.sdf