CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189198 (2531252)

Formula C₂₁H₁₂F₅N₃O₂

MW 433.34

InChIKey ZXTRTMRQAGDMFM-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 46

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 1

XLogP3 0

XLogP 5.59

logP 5.3095

PSA 71.17

MR 101.195

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -194.31047

PM7_Total_Energy_ev -6217.30122

PM7_Electronic_Energy_ev -43587.57115

PM7_Dipole_Debye 5.80019

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.358

PM7_LUMO_Energy_ev -1.303

PM7_COSMO_Area_square_ang 392.77

PM7_COSMO_Volue_cubic_ang 443.29

PM7_Electron_Affinity_ev 1.303

PM7_Ionization_Energy_ev 9.358

PM7_Energy_Gap_ev 8.055

PM7_Global_Hardness_ev 4.0275

PM7_Global_Softness_ev 0.2482929857231533

PM7_Chemical_Potential_ev -5.3305

PM7_Electronigativity_ev 5.3305

PM7_Back_Donation_Energy_ev -1.006875

PM7_Electrophilicity_ev 3.5275270328988206

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

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

Canonical_SMILES Fc1cc(F)cc(c1)n1nc(nc1c1ccccc1O)c1ccc(cc1O)C(F)(F)F

InChI 1/C21H12F5N3O2/c22-12-8-13(23)10-14(9-12)29-20(16-3-1-2-4-17(16)30)27-19(28-29)15-6-5-11(7-18(15)31)21(24,25)26/h1-10,30-31H

InChI_3D 1S/C21H12F5N3O2/c22-12-8-13(23)10-14(9-12)29-20(16-3-1-2-4-17(16)30)27-19(28-29)15-6-5-11(7-18(15)31)21(24,25)26/h1-10,30-31H

AuxInfo 1/0/N:1,2,3,6,5,4,7,10,8,9,13,17,18,14,11,12,15,16,19,20,21,27,28,29,30,31,22,23,24,25,26/E:(9,10)(12,13)(22,23)(24,25,26)/rA:43nCCCCCCCCCCCCCCCCCCCCCNNNOOFFFFFHHHHHHHHHHHH/rB:d1;s1;;d4;s2;;;;;s4;d3;s5d7;d8s9;d6s12;s7d11;s8d10;d9s10;s11;s12;s13;s19d20;d19;s14s20s23;s15;s16;s17;s18;s21;s21;s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s25;s26;/rC:-4.1303,2.7843,0;-4.8771,2.1192,0;-3.1791,2.4757,0;.1741,-1.7263,0;.7609,-2.5361,0;-4.6706,1.1355,0;2.1689,-1.522,0;.3623,3.0452,0;-1.3728,3.0451,0;-.5054,4.5478,0;.5868,-.8097,0;-2.9726,1.4919,0;1.7562,-2.4386,0;-.5022,2.5426,0;-3.7173,.8168,0;1.5863,-.7029,0;.3652,4.0452,0;-1.3788,4.0503,0;;-1.308,.9518,0;2.3394,-3.2509,0;-1.0015,0,0;.3118,.9518,0;-.5007,1.5426,0;-3.5118,-.1619,0;1.9968,.2089,0;1.2319,4.544,0;-2.2449,4.5502,0;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;-5.044,.803,0;2.6665,-1.4733,0;.7954,2.7952,0;-1.8051,2.7938,0;-.504,5.0478,0;-3.8843,-.4955,0;1.7046,.6147,0;

Duplicates CHEMBL5189198

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189198.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189198.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189198.sdf

Formula	C₂₁H₁₂F₅N₃O₂
MW	433.34
InChIKey	ZXTRTMRQAGDMFM-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	46
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	1
XLogP3	0
XLogP	5.59
logP	5.3095
PSA	71.17
MR	101.195
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-194.31047
PM7_Total_Energy_ev	-6217.30122
PM7_Electronic_Energy_ev	-43587.57115
PM7_Dipole_Debye	5.80019
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.358
PM7_LUMO_Energy_ev	-1.303
PM7_COSMO_Area_square_ang	392.77
PM7_COSMO_Volue_cubic_ang	443.29
PM7_Electron_Affinity_ev	1.303
PM7_Ionization_Energy_ev	9.358
PM7_Energy_Gap_ev	8.055
PM7_Global_Hardness_ev	4.0275
PM7_Global_Softness_ev	0.2482929857231533
PM7_Chemical_Potential_ev	-5.3305
PM7_Electronigativity_ev	5.3305
PM7_Back_Donation_Energy_ev	-1.006875
PM7_Electrophilicity_ev	3.5275270328988206
OPENEYE_Name	2-[1-(3,5-difluorophenyl)-5-(2-hydroxyphenyl)-1,2,4-triazol-3-yl]-5-(trifluoromethyl)phenol
SMILES	c1ccc(c(c1)c2nc(nn2c3cc(cc(c3)F)F)c4ccc(cc4O)C(F)(F)F)O
Canonical_SMILES	Fc1cc(F)cc(c1)n1nc(nc1c1ccccc1O)c1ccc(cc1O)C(F)(F)F
InChI	1/C21H12F5N3O2/c22-12-8-13(23)10-14(9-12)29-20(16-3-1-2-4-17(16)30)27-19(28-29)15-6-5-11(7-18(15)31)21(24,25)26/h1-10,30-31H
InChI_3D	1S/C21H12F5N3O2/c22-12-8-13(23)10-14(9-12)29-20(16-3-1-2-4-17(16)30)27-19(28-29)15-6-5-11(7-18(15)31)21(24,25)26/h1-10,30-31H
AuxInfo	1/0/N:1,2,3,6,5,4,7,10,8,9,13,17,18,14,11,12,15,16,19,20,21,27,28,29,30,31,22,23,24,25,26/E:(9,10)(12,13)(22,23)(24,25,26)/rA:43nCCCCCCCCCCCCCCCCCCCCCNNNOOFFFFFHHHHHHHHHHHH/rB:d1;s1;;d4;s2;;;;;s4;d3;s5d7;d8s9;d6s12;s7d11;s8d10;d9s10;s11;s12;s13;s19d20;d19;s14s20s23;s15;s16;s17;s18;s21;s21;s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s25;s26;/rC:-4.1303,2.7843,0;-4.8771,2.1192,0;-3.1791,2.4757,0;.1741,-1.7263,0;.7609,-2.5361,0;-4.6706,1.1355,0;2.1689,-1.522,0;.3623,3.0452,0;-1.3728,3.0451,0;-.5054,4.5478,0;.5868,-.8097,0;-2.9726,1.4919,0;1.7562,-2.4386,0;-.5022,2.5426,0;-3.7173,.8168,0;1.5863,-.7029,0;.3652,4.0452,0;-1.3788,4.0503,0;;-1.308,.9518,0;2.3394,-3.2509,0;-1.0015,0,0;.3118,.9518,0;-.5007,1.5426,0;-3.5118,-.1619,0;1.9968,.2089,0;1.2319,4.544,0;-2.2449,4.5502,0;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;-5.044,.803,0;2.6665,-1.4733,0;.7954,2.7952,0;-1.8051,2.7938,0;-.504,5.0478,0;-3.8843,-.4955,0;1.7046,.6147,0;
Duplicates	CHEMBL5189198
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189198.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189198.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189198.sdf