CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101820_t1 (1960)

Formula C₁₅H₉ClF₃N₃O₂

MW 355.71

InChIKey CEPQBUYVEMFRIL-PKSOQXRJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 35

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.6

logP 3.6054

PSA 70.91

MR 81.6557

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -151.9035

PM7_Total_Energy_ev -4776.23272

PM7_Electronic_Energy_ev -31678.61053

PM7_Dipole_Debye 3.49508

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.466

PM7_LUMO_Energy_ev -1.265

PM7_COSMO_Area_square_ang 303.76

PM7_COSMO_Volue_cubic_ang 360.88

PM7_Electron_Affinity_ev 1.265

PM7_Ionization_Energy_ev 9.466

PM7_Energy_Gap_ev 8.201

PM7_Global_Hardness_ev 4.1005

PM7_Global_Softness_ev 0.24387269845140835

PM7_Chemical_Potential_ev -5.3655

PM7_Electronigativity_ev 5.3655

PM7_Back_Donation_Energy_ev -1.025125

PM7_Electrophilicity_ev 3.5103755944397026

OPENEYE_Name 4-(5-chloro-2-hydroxy-phenyl)-3-[3-(trifluoromethyl)phenyl]-1~{H}-1,2,4-triazol-5-one

SMILES c1cc(cc(c1)C(F)(F)F)c2n[nH]c(=O)n2c3cc(ccc3O)Cl

Canonical_SMILES Clc1ccc(c(c1)n1c(=O)[nH]nc1c1cccc(c1)C(F)(F)F)O

InChI 1/C15H9ClF3N3O2/c16-10-4-5-12(23)11(7-10)22-13(20-21-14(22)24)8-2-1-3-9(6-8)15(17,18)19/h1-7,23H,(H,21,24)/f/h21H

InChI_3D 1S/C15H9ClF3N3O2/c16-10-4-5-12(23)11(7-10)22-13(20-21-14(22)24)8-2-1-3-9(6-8)15(17,18)19/h1-7,23H,(H,21,24)

AuxInfo 1/1/N:1,2,3,5,4,6,7,8,9,12,10,11,13,14,15,24,21,22,23,16,17,18,19,20/E:(17,18,19)/F:m/E:m/rA:33nCCCCCCCCCCCCCCCNNNOOFFFClHHHHHHHHH/rB:d1;s1;;d4;;;s2d6;d3s6;s7;s4d10;s5d7;s8;;s9;d13;s14s16;s10s13s14;s11;d14;s15;s15;s15;s12;s1;s2;s3;s4;s5;s6;s7;s17;s19;/rC:1.2037,-3.143,0;.6204,-2.3307,0;2.2037,-3.0406,0;-3.1773,-1.5096,0;-2.771,-2.429,0;2.0269,-1.3146,0;-1.184,-1.7277,0;1.0269,-1.417,0;2.6203,-2.1259,0;-1.5903,-.8082,0;-2.5849,-.7039,0;-1.7723,-2.5427,0;;-1.308,.9518,0;3.6151,-2.024,0;.3118,.9518,0;-.5007,1.5426,0;-1.0015,0,0;-2.9891,.2108,0;-2.2592,1.2604,0;3.717,-3.0188,0;3.5132,-1.0292,0;4.6099,-1.9221,0;-1.3681,-3.4574,0;.9984,-3.5989,0;.123,-2.3816,0;2.4953,-3.4467,0;-3.6743,-1.4552,0;-3.0672,-2.8318,0;2.2301,-.8578,0;-.6868,-1.7798,0;-.5015,2.0426,0;-3.4862,.2645,0;

Duplicates CHEMBL101820_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101820_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101820_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101820_t1.sdf

Formula	C₁₅H₉ClF₃N₃O₂
MW	355.71
InChIKey	CEPQBUYVEMFRIL-PKSOQXRJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	35
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.6
logP	3.6054
PSA	70.91
MR	81.6557
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-151.9035
PM7_Total_Energy_ev	-4776.23272
PM7_Electronic_Energy_ev	-31678.61053
PM7_Dipole_Debye	3.49508
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.466
PM7_LUMO_Energy_ev	-1.265
PM7_COSMO_Area_square_ang	303.76
PM7_COSMO_Volue_cubic_ang	360.88
PM7_Electron_Affinity_ev	1.265
PM7_Ionization_Energy_ev	9.466
PM7_Energy_Gap_ev	8.201
PM7_Global_Hardness_ev	4.1005
PM7_Global_Softness_ev	0.24387269845140835
PM7_Chemical_Potential_ev	-5.3655
PM7_Electronigativity_ev	5.3655
PM7_Back_Donation_Energy_ev	-1.025125
PM7_Electrophilicity_ev	3.5103755944397026
OPENEYE_Name	4-(5-chloro-2-hydroxy-phenyl)-3-[3-(trifluoromethyl)phenyl]-1~{H}-1,2,4-triazol-5-one
SMILES	c1cc(cc(c1)C(F)(F)F)c2n[nH]c(=O)n2c3cc(ccc3O)Cl
Canonical_SMILES	Clc1ccc(c(c1)n1c(=O)[nH]nc1c1cccc(c1)C(F)(F)F)O
InChI	1/C15H9ClF3N3O2/c16-10-4-5-12(23)11(7-10)22-13(20-21-14(22)24)8-2-1-3-9(6-8)15(17,18)19/h1-7,23H,(H,21,24)/f/h21H
InChI_3D	1S/C15H9ClF3N3O2/c16-10-4-5-12(23)11(7-10)22-13(20-21-14(22)24)8-2-1-3-9(6-8)15(17,18)19/h1-7,23H,(H,21,24)
AuxInfo	1/1/N:1,2,3,5,4,6,7,8,9,12,10,11,13,14,15,24,21,22,23,16,17,18,19,20/E:(17,18,19)/F:m/E:m/rA:33nCCCCCCCCCCCCCCCNNNOOFFFClHHHHHHHHH/rB:d1;s1;;d4;;;s2d6;d3s6;s7;s4d10;s5d7;s8;;s9;d13;s14s16;s10s13s14;s11;d14;s15;s15;s15;s12;s1;s2;s3;s4;s5;s6;s7;s17;s19;/rC:1.2037,-3.143,0;.6204,-2.3307,0;2.2037,-3.0406,0;-3.1773,-1.5096,0;-2.771,-2.429,0;2.0269,-1.3146,0;-1.184,-1.7277,0;1.0269,-1.417,0;2.6203,-2.1259,0;-1.5903,-.8082,0;-2.5849,-.7039,0;-1.7723,-2.5427,0;;-1.308,.9518,0;3.6151,-2.024,0;.3118,.9518,0;-.5007,1.5426,0;-1.0015,0,0;-2.9891,.2108,0;-2.2592,1.2604,0;3.717,-3.0188,0;3.5132,-1.0292,0;4.6099,-1.9221,0;-1.3681,-3.4574,0;.9984,-3.5989,0;.123,-2.3816,0;2.4953,-3.4467,0;-3.6743,-1.4552,0;-3.0672,-2.8318,0;2.2301,-.8578,0;-.6868,-1.7798,0;-.5015,2.0426,0;-3.4862,.2645,0;
Duplicates	CHEMBL101820_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101820_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101820_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101820_t1.sdf