CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198105 (2541015)

Formula C₁₁H₇F₆N₃O

MW 311.19

InChIKey MFNAZUFZIGODJE-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 21

Number_Rings 2

Number_Bonds 29

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.62

logP 2.7972

PSA 50.94

MR 57.4908

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -257.51753

PM7_Total_Energy_ev -5092.67953

PM7_Electronic_Energy_ev -28032.45606

PM7_Dipole_Debye 5.98294

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.33

PM7_LUMO_Energy_ev -2.046

PM7_COSMO_Area_square_ang 274.07

PM7_COSMO_Volue_cubic_ang 295.36

PM7_Electron_Affinity_ev 2.046

PM7_Ionization_Energy_ev 10.33

PM7_Energy_Gap_ev 8.284

PM7_Global_Hardness_ev 4.142

PM7_Global_Softness_ev 0.24142926122646063

PM7_Chemical_Potential_ev -6.188

PM7_Electronigativity_ev 6.188

PM7_Back_Donation_Energy_ev -1.0355

PM7_Electrophilicity_ev 4.622325446644133

OPENEYE_Name [1-[3,4-bis(trifluoromethyl)phenyl]triazol-4-yl]methanol

SMILES c1cc(cc(c1C(F)(F)F)C(F)(F)F)n2cc(nn2)CO

Canonical_SMILES OCc1nnn(c1)c1ccc(c(c1)C(F)(F)F)C(F)(F)F

InChI 1/C11H7F6N3O/c12-10(13,14)8-2-1-7(3-9(8)11(15,16)17)20-4-6(5-21)18-19-20/h1-4,21H,5H2

InChI_3D 1S/C11H7F6N3O/c12-10(13,14)8-2-1-7(3-9(8)11(15,16)17)20-4-6(5-21)18-19-20/h1-4,21H,5H2

AuxInfo 1/0/N:2,1,3,4,9,8,7,5,6,10,11,16,17,18,19,20,21,12,13,14,15/E:(12,13,14)(15,16,17)/rA:28nCCCCCCCCCCCNNNOFFFFFFHHHHHHH/rB:d1;;;s1;s3d5;s2d3;d4;s8;s5;s6;s8;d12;s4s7s13;s9;s10;s10;s10;s11;s11;s11;s1;s2;s3;s4;s9;s9;s15;/rC:1.671,3.105,0;1.6725,2.0998,0;-.0625,2.0972,0;;.8027,3.6012,0;-.064,3.1024,0;.8058,1.5908,0;.3065,-.9518,0;-.2823,-1.76,0;.8,5.3512,0;-1.5797,3.9773,0;1.308,-.9518,0;1.6198,0,0;.8073,.5908,0;-.8712,-2.5683,0;-.2,5.3497,0;1.8,5.3527,0;.7985,6.3512,0;-2.0796,3.1112,0;-1.0797,4.8433,0;-2.4457,4.4772,0;2.1032,3.3563,0;2.1066,1.8518,0;-.4959,1.8478,0;-.4756,.1543,0;.1218,-2.0545,0;-.6865,-1.4656,0;-.6684,-3.0253,0;

Duplicates CHEMBL5198105

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198105.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198105.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198105.sdf

Formula	C₁₁H₇F₆N₃O
MW	311.19
InChIKey	MFNAZUFZIGODJE-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	21
Number_Rings	2
Number_Bonds	29
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.62
logP	2.7972
PSA	50.94
MR	57.4908
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-257.51753
PM7_Total_Energy_ev	-5092.67953
PM7_Electronic_Energy_ev	-28032.45606
PM7_Dipole_Debye	5.98294
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.33
PM7_LUMO_Energy_ev	-2.046
PM7_COSMO_Area_square_ang	274.07
PM7_COSMO_Volue_cubic_ang	295.36
PM7_Electron_Affinity_ev	2.046
PM7_Ionization_Energy_ev	10.33
PM7_Energy_Gap_ev	8.284
PM7_Global_Hardness_ev	4.142
PM7_Global_Softness_ev	0.24142926122646063
PM7_Chemical_Potential_ev	-6.188
PM7_Electronigativity_ev	6.188
PM7_Back_Donation_Energy_ev	-1.0355
PM7_Electrophilicity_ev	4.622325446644133
OPENEYE_Name	[1-[3,4-bis(trifluoromethyl)phenyl]triazol-4-yl]methanol
SMILES	c1cc(cc(c1C(F)(F)F)C(F)(F)F)n2cc(nn2)CO
Canonical_SMILES	OCc1nnn(c1)c1ccc(c(c1)C(F)(F)F)C(F)(F)F
InChI	1/C11H7F6N3O/c12-10(13,14)8-2-1-7(3-9(8)11(15,16)17)20-4-6(5-21)18-19-20/h1-4,21H,5H2
InChI_3D	1S/C11H7F6N3O/c12-10(13,14)8-2-1-7(3-9(8)11(15,16)17)20-4-6(5-21)18-19-20/h1-4,21H,5H2
AuxInfo	1/0/N:2,1,3,4,9,8,7,5,6,10,11,16,17,18,19,20,21,12,13,14,15/E:(12,13,14)(15,16,17)/rA:28nCCCCCCCCCCCNNNOFFFFFFHHHHHHH/rB:d1;;;s1;s3d5;s2d3;d4;s8;s5;s6;s8;d12;s4s7s13;s9;s10;s10;s10;s11;s11;s11;s1;s2;s3;s4;s9;s9;s15;/rC:1.671,3.105,0;1.6725,2.0998,0;-.0625,2.0972,0;;.8027,3.6012,0;-.064,3.1024,0;.8058,1.5908,0;.3065,-.9518,0;-.2823,-1.76,0;.8,5.3512,0;-1.5797,3.9773,0;1.308,-.9518,0;1.6198,0,0;.8073,.5908,0;-.8712,-2.5683,0;-.2,5.3497,0;1.8,5.3527,0;.7985,6.3512,0;-2.0796,3.1112,0;-1.0797,4.8433,0;-2.4457,4.4772,0;2.1032,3.3563,0;2.1066,1.8518,0;-.4959,1.8478,0;-.4756,.1543,0;.1218,-2.0545,0;-.6865,-1.4656,0;-.6684,-3.0253,0;
Duplicates	CHEMBL5198105
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198105.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198105.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198105.sdf