CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197441 (2540312)

Formula C₂₃H₁₂F₉N₃O₂

MW 533.37

InChIKey LIRAXMNZZPEOLJ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 37

Number_Rings 4

Number_Bonds 52

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 2

XLogP3 0

XLogP 7.13

logP 7.0689

PSA 71.17

MR 111.283

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -414.89206

PM7_Total_Energy_ev -8327.01697

PM7_Electronic_Energy_ev -61029.67805

PM7_Dipole_Debye 5.53668

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.494

PM7_LUMO_Energy_ev -1.591

PM7_COSMO_Area_square_ang 447.22

PM7_COSMO_Volue_cubic_ang 521.59

PM7_Electron_Affinity_ev 1.591

PM7_Ionization_Energy_ev 9.494

PM7_Energy_Gap_ev 7.903

PM7_Global_Hardness_ev 3.9515

PM7_Global_Softness_ev 0.25306845501708214

PM7_Chemical_Potential_ev -5.5425

PM7_Electronigativity_ev 5.5425

PM7_Back_Donation_Energy_ev -0.987875

PM7_Electrophilicity_ev 3.8870436859420474

OPENEYE_Name 2-[1-[3,5-bis(trifluoromethyl)phenyl]-5-(2-hydroxyphenyl)-1,2,4-triazol-3-yl]-5-(trifluoromethyl)phenol

SMILES c1ccc(c(c1)c2nc(nn2c3cc(cc(c3)C(F)(F)F)C(F)(F)F)c4ccc(cc4O)C(F)(F)F)O

Canonical_SMILES Oc1cc(ccc1c1nn(c(n1)c1ccccc1O)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)C(F)(F)F

InChI 1/C23H12F9N3O2/c24-21(25,26)11-5-6-15(18(37)10-11)19-33-20(16-3-1-2-4-17(16)36)35(34-19)14-8-12(22(27,28)29)7-13(9-14)23(30,31)32/h1-10,36-37H

InChI_3D 1S/C23H12F9N3O2/c24-21(25,26)11-5-6-15(18(37)10-11)19-33-20(16-3-1-2-4-17(16)36)35(34-19)14-8-12(22(27,28)29)7-13(9-14)23(30,31)32/h1-10,36-37H

AuxInfo 1/0/N:1,2,3,6,5,4,7,8,9,10,13,14,15,16,11,12,17,18,19,20,21,22,23,29,30,31,32,33,34,35,36,37,24,25,26,27,28/E:(8,9)(12,13)(22,23)(24,25,26)(27,28,29,30,31,32)/rA:49nCCCCCCCCCCCCCCCCCCCCCCCNNNOOFFFFFFFFFHHHHHHHHHHHH/rB:d1;s1;;d4;s2;;;;;s4;d3;s5d10;d7s8;s7d9;d8s9;d6s12;s10d11;s11;s12;s13;s14;s15;s19d20;d19;s16s20s25;s17;s18;s21;s21;s21;s22;s22;s22;s23;s23;s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s27;s28;/rC:-3.4169,2.5529,0;-4.1637,1.8878,0;-2.4657,2.2442,0;.1741,-1.7263,0;.7609,-2.5361,0;-3.9572,.904,0;-.5064,5.303,0;.3633,3.8016,0;-1.3716,3.799,0;2.1689,-1.522,0;.5868,-.8097,0;-2.2592,1.2604,0;1.7562,-2.4386,0;.3618,4.8068,0;-1.3732,4.8042,0;-.5034,3.2926,0;-3.0039,.5853,0;1.5863,-.7029,0;;-1.308,.9518,0;2.3394,-3.2509,0;1.2263,5.3094,0;-2.2392,5.3041,0;-1.0015,0,0;.3118,.9518,0;-.5007,1.5426,0;-2.7985,-.3933,0;1.9968,.2089,0;3.1517,-2.6676,0;1.5271,-3.8341,0;2.9227,-4.0632,0;.7238,6.1739,0;1.7289,4.4449,0;2.0909,5.812,0;-2.7392,4.438,0;-1.7393,6.1702,0;-3.1053,5.804,0;-3.5196,3.0422,0;-4.6386,2.0442,0;-2.0937,2.5783,0;-.3233,-1.7772,0;.5557,-2.992,0;-4.3306,.5715,0;-.5072,5.803,0;.7975,3.5536,0;-1.805,3.5496,0;2.6665,-1.4733,0;-3.1709,-.7269,0;1.7046,.6147,0;

Duplicates CHEMBL5197441

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197441.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197441.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197441.sdf

Formula	C₂₃H₁₂F₉N₃O₂
MW	533.37
InChIKey	LIRAXMNZZPEOLJ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	37
Number_Rings	4
Number_Bonds	52
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	2
XLogP3	0
XLogP	7.13
logP	7.0689
PSA	71.17
MR	111.283
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-414.89206
PM7_Total_Energy_ev	-8327.01697
PM7_Electronic_Energy_ev	-61029.67805
PM7_Dipole_Debye	5.53668
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.494
PM7_LUMO_Energy_ev	-1.591
PM7_COSMO_Area_square_ang	447.22
PM7_COSMO_Volue_cubic_ang	521.59
PM7_Electron_Affinity_ev	1.591
PM7_Ionization_Energy_ev	9.494
PM7_Energy_Gap_ev	7.903
PM7_Global_Hardness_ev	3.9515
PM7_Global_Softness_ev	0.25306845501708214
PM7_Chemical_Potential_ev	-5.5425
PM7_Electronigativity_ev	5.5425
PM7_Back_Donation_Energy_ev	-0.987875
PM7_Electrophilicity_ev	3.8870436859420474
OPENEYE_Name	2-[1-[3,5-bis(trifluoromethyl)phenyl]-5-(2-hydroxyphenyl)-1,2,4-triazol-3-yl]-5-(trifluoromethyl)phenol
SMILES	c1ccc(c(c1)c2nc(nn2c3cc(cc(c3)C(F)(F)F)C(F)(F)F)c4ccc(cc4O)C(F)(F)F)O
Canonical_SMILES	Oc1cc(ccc1c1nn(c(n1)c1ccccc1O)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)C(F)(F)F
InChI	1/C23H12F9N3O2/c24-21(25,26)11-5-6-15(18(37)10-11)19-33-20(16-3-1-2-4-17(16)36)35(34-19)14-8-12(22(27,28)29)7-13(9-14)23(30,31)32/h1-10,36-37H
InChI_3D	1S/C23H12F9N3O2/c24-21(25,26)11-5-6-15(18(37)10-11)19-33-20(16-3-1-2-4-17(16)36)35(34-19)14-8-12(22(27,28)29)7-13(9-14)23(30,31)32/h1-10,36-37H
AuxInfo	1/0/N:1,2,3,6,5,4,7,8,9,10,13,14,15,16,11,12,17,18,19,20,21,22,23,29,30,31,32,33,34,35,36,37,24,25,26,27,28/E:(8,9)(12,13)(22,23)(24,25,26)(27,28,29,30,31,32)/rA:49nCCCCCCCCCCCCCCCCCCCCCCCNNNOOFFFFFFFFFHHHHHHHHHHHH/rB:d1;s1;;d4;s2;;;;;s4;d3;s5d10;d7s8;s7d9;d8s9;d6s12;s10d11;s11;s12;s13;s14;s15;s19d20;d19;s16s20s25;s17;s18;s21;s21;s21;s22;s22;s22;s23;s23;s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s27;s28;/rC:-3.4169,2.5529,0;-4.1637,1.8878,0;-2.4657,2.2442,0;.1741,-1.7263,0;.7609,-2.5361,0;-3.9572,.904,0;-.5064,5.303,0;.3633,3.8016,0;-1.3716,3.799,0;2.1689,-1.522,0;.5868,-.8097,0;-2.2592,1.2604,0;1.7562,-2.4386,0;.3618,4.8068,0;-1.3732,4.8042,0;-.5034,3.2926,0;-3.0039,.5853,0;1.5863,-.7029,0;;-1.308,.9518,0;2.3394,-3.2509,0;1.2263,5.3094,0;-2.2392,5.3041,0;-1.0015,0,0;.3118,.9518,0;-.5007,1.5426,0;-2.7985,-.3933,0;1.9968,.2089,0;3.1517,-2.6676,0;1.5271,-3.8341,0;2.9227,-4.0632,0;.7238,6.1739,0;1.7289,4.4449,0;2.0909,5.812,0;-2.7392,4.438,0;-1.7393,6.1702,0;-3.1053,5.804,0;-3.5196,3.0422,0;-4.6386,2.0442,0;-2.0937,2.5783,0;-.3233,-1.7772,0;.5557,-2.992,0;-4.3306,.5715,0;-.5072,5.803,0;.7975,3.5536,0;-1.805,3.5496,0;2.6665,-1.4733,0;-3.1709,-.7269,0;1.7046,.6147,0;
Duplicates	CHEMBL5197441
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197441.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197441.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197250-0005197499/CHEMBL5197441.sdf