CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196034 (2538796)

Formula C₁₀H₈F₃N₃O

MW 243.19

InChIKey NRRMWHGEXYEMFN-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 -105.3958

PM7_Total_Energy_ev -3585.82549

PM7_Electronic_Energy_ev -18550.26421

PM7_Dipole_Debye 5.27636

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.966

PM7_LUMO_Energy_ev -1.421

PM7_COSMO_Area_square_ang 244.98

PM7_COSMO_Volue_cubic_ang 251.98

PM7_Electron_Affinity_ev 1.421

PM7_Ionization_Energy_ev 9.966

PM7_Energy_Gap_ev 8.545

PM7_Global_Hardness_ev 4.2725

PM7_Global_Softness_ev 0.23405500292568754

PM7_Chemical_Potential_ev -5.6935

PM7_Electronigativity_ev 5.6935

PM7_Back_Donation_Energy_ev -1.068125

PM7_Electrophilicity_ev 3.793556729081334

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

SMILES c1cc(cc(c1)n2cc(nn2)CO)C(F)(F)F

Canonical_SMILES OCc1nnn(c1)c1cccc(c1)C(F)(F)F

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

InChI_3D 1S/C10H8F3N3O/c11-10(12,13)7-2-1-3-9(4-7)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:(11,12,13)/rA:25nCCCCCCCCCCNNNOFFFHHHHHHHH/rB:d1;s1;;;s2d4;d3s4;d5;s8;s6;s8;d11;s5s7s12;s9;s10;s10;s10;s1;s2;s3;s4;s5;s9;s9;s14;/rC:1.671,3.105,0;.8027,3.6012,0;1.6725,2.0998,0;-.0625,2.0972,0;;-.064,3.1024,0;.8058,1.5908,0;.3065,-.9518,0;-.2823,-1.76,0;-.9301,3.6023,0;1.308,-.9518,0;1.6198,0,0;.8073,.5908,0;-.8712,-2.5683,0;-1.43,2.7362,0;-.4302,4.4684,0;-1.7962,4.1022,0;2.1032,3.3563,0;.8019,4.1012,0;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 CHEMBL5196034

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196034.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196034.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196034.sdf

Formula	C₁₀H₈F₃N₃O
MW	243.19
InChIKey	NRRMWHGEXYEMFN-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	-105.3958
PM7_Total_Energy_ev	-3585.82549
PM7_Electronic_Energy_ev	-18550.26421
PM7_Dipole_Debye	5.27636
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.966
PM7_LUMO_Energy_ev	-1.421
PM7_COSMO_Area_square_ang	244.98
PM7_COSMO_Volue_cubic_ang	251.98
PM7_Electron_Affinity_ev	1.421
PM7_Ionization_Energy_ev	9.966
PM7_Energy_Gap_ev	8.545
PM7_Global_Hardness_ev	4.2725
PM7_Global_Softness_ev	0.23405500292568754
PM7_Chemical_Potential_ev	-5.6935
PM7_Electronigativity_ev	5.6935
PM7_Back_Donation_Energy_ev	-1.068125
PM7_Electrophilicity_ev	3.793556729081334
OPENEYE_Name	[1-[3-(trifluoromethyl)phenyl]triazol-4-yl]methanol
SMILES	c1cc(cc(c1)n2cc(nn2)CO)C(F)(F)F
Canonical_SMILES	OCc1nnn(c1)c1cccc(c1)C(F)(F)F
InChI	1/C10H8F3N3O/c11-10(12,13)7-2-1-3-9(4-7)16-5-8(6-17)14-15-16/h1-5,17H,6H2
InChI_3D	1S/C10H8F3N3O/c11-10(12,13)7-2-1-3-9(4-7)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:(11,12,13)/rA:25nCCCCCCCCCCNNNOFFFHHHHHHHH/rB:d1;s1;;;s2d4;d3s4;d5;s8;s6;s8;d11;s5s7s12;s9;s10;s10;s10;s1;s2;s3;s4;s5;s9;s9;s14;/rC:1.671,3.105,0;.8027,3.6012,0;1.6725,2.0998,0;-.0625,2.0972,0;;-.064,3.1024,0;.8058,1.5908,0;.3065,-.9518,0;-.2823,-1.76,0;-.9301,3.6023,0;1.308,-.9518,0;1.6198,0,0;.8073,.5908,0;-.8712,-2.5683,0;-1.43,2.7362,0;-.4302,4.4684,0;-1.7962,4.1022,0;2.1032,3.3563,0;.8019,4.1012,0;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	CHEMBL5196034
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196034.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196034.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196034.sdf