CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190374 (2532585)

Formula C₁₀H₈F₃N₃O

MW 243.19

InChIKey XIMMTQHEBJVYFX-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 26

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 1.72

logP 1.7784

PSA 50.94

MR 52.4888

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -106.54619

PM7_Total_Energy_ev -3585.87942

PM7_Electronic_Energy_ev -18346.38091

PM7_Dipole_Debye 3.21975

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.068

PM7_LUMO_Energy_ev -1.572

PM7_COSMO_Area_square_ang 244.93

PM7_COSMO_Volue_cubic_ang 253.36

PM7_Electron_Affinity_ev 1.572

PM7_Ionization_Energy_ev 10.068

PM7_Energy_Gap_ev 8.496

PM7_Global_Hardness_ev 4.248

PM7_Global_Softness_ev 0.23540489642184556

PM7_Chemical_Potential_ev -5.82

PM7_Electronigativity_ev 5.82

PM7_Back_Donation_Energy_ev -1.062

PM7_Electrophilicity_ev 3.986864406779661

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

SMILES c1cc(ccc1C(F)(F)F)n2cc(nn2)CO

Canonical_SMILES OCc1nnn(c1)c1ccc(cc1)C(F)(F)F

InChI 1/C10H8F3N3O/c11-10(12,13)7-1-3-9(4-2-7)16-5-8(6-17)14-15-16/h1-5,17H,6H2

InChI_3D 1S/C10H8F3N3O/c11-10(12,13)7-1-3-9(4-2-7)16-5-8(6-17)14-15-16/h1-5,17H,6H2

AuxInfo 1/0/N:1,2,3,4,5,9,6,8,7,10,15,16,17,11,12,13,14/E:(1,2)(3,4)(11,12,13)/rA:25nCCCCCCCCCCNNNOFFFHHHHHHHH/rB:;d1;s2;;s1d2;s3d4;d5;s8;s6;s8;d11;s5s7s12;s9;s10;s10;s10;s1;s2;s3;s4;s5;s9;s9;s14;/rC:1.671,3.105,0;-.064,3.1024,0;1.6725,2.0998,0;-.0625,2.0972,0;;.8027,3.6012,0;.8058,1.5908,0;.3065,-.9518,0;-.2823,-1.76,0;.8012,4.6012,0;1.308,-.9518,0;1.6198,0,0;.8073,.5908,0;-.8712,-2.5683,0;-.1988,4.5997,0;1.8012,4.6027,0;.7996,5.6012,0;2.1032,3.3563,0;-.4971,3.3523,0;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 CHEMBL5190374

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190374.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190374.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190374.sdf

Formula	C₁₀H₈F₃N₃O
MW	243.19
InChIKey	XIMMTQHEBJVYFX-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	26
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	1.72
logP	1.7784
PSA	50.94
MR	52.4888
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-106.54619
PM7_Total_Energy_ev	-3585.87942
PM7_Electronic_Energy_ev	-18346.38091
PM7_Dipole_Debye	3.21975
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.068
PM7_LUMO_Energy_ev	-1.572
PM7_COSMO_Area_square_ang	244.93
PM7_COSMO_Volue_cubic_ang	253.36
PM7_Electron_Affinity_ev	1.572
PM7_Ionization_Energy_ev	10.068
PM7_Energy_Gap_ev	8.496
PM7_Global_Hardness_ev	4.248
PM7_Global_Softness_ev	0.23540489642184556
PM7_Chemical_Potential_ev	-5.82
PM7_Electronigativity_ev	5.82
PM7_Back_Donation_Energy_ev	-1.062
PM7_Electrophilicity_ev	3.986864406779661
OPENEYE_Name	[1-[4-(trifluoromethyl)phenyl]triazol-4-yl]methanol
SMILES	c1cc(ccc1C(F)(F)F)n2cc(nn2)CO
Canonical_SMILES	OCc1nnn(c1)c1ccc(cc1)C(F)(F)F
InChI	1/C10H8F3N3O/c11-10(12,13)7-1-3-9(4-2-7)16-5-8(6-17)14-15-16/h1-5,17H,6H2
InChI_3D	1S/C10H8F3N3O/c11-10(12,13)7-1-3-9(4-2-7)16-5-8(6-17)14-15-16/h1-5,17H,6H2
AuxInfo	1/0/N:1,2,3,4,5,9,6,8,7,10,15,16,17,11,12,13,14/E:(1,2)(3,4)(11,12,13)/rA:25nCCCCCCCCCCNNNOFFFHHHHHHHH/rB:;d1;s2;;s1d2;s3d4;d5;s8;s6;s8;d11;s5s7s12;s9;s10;s10;s10;s1;s2;s3;s4;s5;s9;s9;s14;/rC:1.671,3.105,0;-.064,3.1024,0;1.6725,2.0998,0;-.0625,2.0972,0;;.8027,3.6012,0;.8058,1.5908,0;.3065,-.9518,0;-.2823,-1.76,0;.8012,4.6012,0;1.308,-.9518,0;1.6198,0,0;.8073,.5908,0;-.8712,-2.5683,0;-.1988,4.5997,0;1.8012,4.6027,0;.7996,5.6012,0;2.1032,3.3563,0;-.4971,3.3523,0;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	CHEMBL5190374
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190374.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190374.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190374.sdf