CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198953 (2541907)

Formula C₂₄H₂₀F₃N₃O₂

MW 439.44

InChIKey PLBDUHOPZNDNAP-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 55

Rotat_Bonds 6

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 1

XLogP3 0

XLogP 6.4

logP 6.1547

PSA 71.17

MR 115.859

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -121.94796

PM7_Total_Energy_ev -5763.0021

PM7_Electronic_Energy_ev -44864.47426

PM7_Dipole_Debye 7.53468

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.915

PM7_LUMO_Energy_ev -0.948

PM7_COSMO_Area_square_ang 432.68

PM7_COSMO_Volue_cubic_ang 493.32

PM7_Electron_Affinity_ev 0.948

PM7_Ionization_Energy_ev 8.915

PM7_Energy_Gap_ev 7.967

PM7_Global_Hardness_ev 3.9835

PM7_Global_Softness_ev 0.251035521526296

PM7_Chemical_Potential_ev -4.9315

PM7_Electronigativity_ev 4.9315

PM7_Back_Donation_Energy_ev -0.995875

PM7_Electrophilicity_ev 3.0525533136688843

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

SMILES c1ccc(c(c1)c2nc(nn2c3ccc(cc3)C(C)C)c4ccc(cc4O)C(F)(F)F)O

Canonical_SMILES Oc1cc(ccc1c1nn(c(n1)c1ccccc1O)c1ccc(cc1)C(C)C)C(F)(F)F

InChI 1/C24H20F3N3O2/c1-14(2)15-7-10-17(11-8-15)30-23(19-5-3-4-6-20(19)31)28-22(29-30)18-12-9-16(13-21(18)32)24(25,26)27/h3-14,31-32H,1-2H3

InChI_3D 1S/C24H20F3N3O2/c1-14(2)15-7-10-17(11-8-15)30-23(19-5-3-4-6-20(19)31)28-22(29-30)18-12-9-16(13-21(18)32)24(25,26)27/h3-14,31-32H,1-2H3

AuxInfo 1/0/N:21,22,1,2,3,10,6,7,5,8,9,4,11,23,14,15,16,12,13,17,18,19,20,24,30,31,32,25,26,27,28,29/E:(1,2)(7,8)(10,11)(25,26,27)/rA:52nCCCCCCCCCCCCCCCCCCCCCCCCNNNOOFFFHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;;;d6;s7;s2;;s4;d3;s6d7;s5d11;s8d9;d10s13;s11d12;s12;s13;;;s14s21s22;s15;s19d20;d19;s16s20s26;s17;s18;s24;s24;s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s21;s22;s22;s22;s23;s28;s29;/rC:-4.1303,2.7843,0;-4.8771,2.1192,0;-3.1791,2.4757,0;.1741,-1.7263,0;.7609,-2.5361,0;.363,4.0568,0;-1.372,4.0542,0;.3645,3.0516,0;-1.3705,3.049,0;-4.6706,1.1355,0;2.1689,-1.522,0;.5868,-.8097,0;-2.9726,1.4919,0;-.5053,4.553,0;1.7562,-2.4386,0;-.5022,2.5426,0;-3.7173,.8168,0;1.5863,-.7029,0;;-1.308,.9518,0;-1.508,6.3015,0;.492,6.3045,0;-.508,6.303,0;2.3394,-3.2509,0;-1.0015,0,0;.3118,.9518,0;-.5007,1.5426,0;-3.5118,-.1619,0;1.9968,.2089,0;3.1517,-2.6676,0;1.5271,-3.8341,0;2.9227,-4.0632,0;-4.233,3.2737,0;-5.352,2.2756,0;-2.8071,2.8098,0;-.3233,-1.7772,0;.5557,-2.992,0;.7952,4.3081,0;-1.8051,4.3041,0;.7986,2.8036,0;-1.8039,2.7996,0;-5.044,.803,0;2.6665,-1.4733,0;-1.5072,5.8015,0;-1.5087,6.8015,0;-2.008,6.3007,0;.4913,6.8045,0;.4928,5.8045,0;.992,6.3053,0;-.5087,6.803,0;-3.8843,-.4955,0;1.7046,.6147,0;

Duplicates CHEMBL5198953

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198953.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198953.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198953.sdf

Formula	C₂₄H₂₀F₃N₃O₂
MW	439.44
InChIKey	PLBDUHOPZNDNAP-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	55
Rotat_Bonds	6
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	1
XLogP3	0
XLogP	6.4
logP	6.1547
PSA	71.17
MR	115.859
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-121.94796
PM7_Total_Energy_ev	-5763.0021
PM7_Electronic_Energy_ev	-44864.47426
PM7_Dipole_Debye	7.53468
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.915
PM7_LUMO_Energy_ev	-0.948
PM7_COSMO_Area_square_ang	432.68
PM7_COSMO_Volue_cubic_ang	493.32
PM7_Electron_Affinity_ev	0.948
PM7_Ionization_Energy_ev	8.915
PM7_Energy_Gap_ev	7.967
PM7_Global_Hardness_ev	3.9835
PM7_Global_Softness_ev	0.251035521526296
PM7_Chemical_Potential_ev	-4.9315
PM7_Electronigativity_ev	4.9315
PM7_Back_Donation_Energy_ev	-0.995875
PM7_Electrophilicity_ev	3.0525533136688843
OPENEYE_Name	2-[5-(2-hydroxyphenyl)-1-(4-isopropylphenyl)-1,2,4-triazol-3-yl]-5-(trifluoromethyl)phenol
SMILES	c1ccc(c(c1)c2nc(nn2c3ccc(cc3)C(C)C)c4ccc(cc4O)C(F)(F)F)O
Canonical_SMILES	Oc1cc(ccc1c1nn(c(n1)c1ccccc1O)c1ccc(cc1)C(C)C)C(F)(F)F
InChI	1/C24H20F3N3O2/c1-14(2)15-7-10-17(11-8-15)30-23(19-5-3-4-6-20(19)31)28-22(29-30)18-12-9-16(13-21(18)32)24(25,26)27/h3-14,31-32H,1-2H3
InChI_3D	1S/C24H20F3N3O2/c1-14(2)15-7-10-17(11-8-15)30-23(19-5-3-4-6-20(19)31)28-22(29-30)18-12-9-16(13-21(18)32)24(25,26)27/h3-14,31-32H,1-2H3
AuxInfo	1/0/N:21,22,1,2,3,10,6,7,5,8,9,4,11,23,14,15,16,12,13,17,18,19,20,24,30,31,32,25,26,27,28,29/E:(1,2)(7,8)(10,11)(25,26,27)/rA:52nCCCCCCCCCCCCCCCCCCCCCCCCNNNOOFFFHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;;;d6;s7;s2;;s4;d3;s6d7;s5d11;s8d9;d10s13;s11d12;s12;s13;;;s14s21s22;s15;s19d20;d19;s16s20s26;s17;s18;s24;s24;s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s21;s22;s22;s22;s23;s28;s29;/rC:-4.1303,2.7843,0;-4.8771,2.1192,0;-3.1791,2.4757,0;.1741,-1.7263,0;.7609,-2.5361,0;.363,4.0568,0;-1.372,4.0542,0;.3645,3.0516,0;-1.3705,3.049,0;-4.6706,1.1355,0;2.1689,-1.522,0;.5868,-.8097,0;-2.9726,1.4919,0;-.5053,4.553,0;1.7562,-2.4386,0;-.5022,2.5426,0;-3.7173,.8168,0;1.5863,-.7029,0;;-1.308,.9518,0;-1.508,6.3015,0;.492,6.3045,0;-.508,6.303,0;2.3394,-3.2509,0;-1.0015,0,0;.3118,.9518,0;-.5007,1.5426,0;-3.5118,-.1619,0;1.9968,.2089,0;3.1517,-2.6676,0;1.5271,-3.8341,0;2.9227,-4.0632,0;-4.233,3.2737,0;-5.352,2.2756,0;-2.8071,2.8098,0;-.3233,-1.7772,0;.5557,-2.992,0;.7952,4.3081,0;-1.8051,4.3041,0;.7986,2.8036,0;-1.8039,2.7996,0;-5.044,.803,0;2.6665,-1.4733,0;-1.5072,5.8015,0;-1.5087,6.8015,0;-2.008,6.3007,0;.4913,6.8045,0;.4928,5.8045,0;.992,6.3053,0;-.5087,6.803,0;-3.8843,-.4955,0;1.7046,.6147,0;
Duplicates	CHEMBL5198953
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198953.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198953.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198953.sdf