CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102036_t1 (2198)

Formula C₁₆H₁₁ClF₃N₃O₂

MW 369.73

InChIKey OQYUQHPYODOMRE-QWOVJGMINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 38

Rotat_Bonds 4

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 3.68

logP 3.5292

PSA 70.91

MR 85.6727

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -159.13421

PM7_Total_Energy_ev -4926.26027

PM7_Electronic_Energy_ev -33668.89124

PM7_Dipole_Debye 3.40589

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.525

PM7_LUMO_Energy_ev -1.058

PM7_COSMO_Area_square_ang 317.52

PM7_COSMO_Volue_cubic_ang 384.39

PM7_Electron_Affinity_ev 1.058

PM7_Ionization_Energy_ev 9.525

PM7_Energy_Gap_ev 8.467

PM7_Global_Hardness_ev 4.2335

PM7_Global_Softness_ev 0.2362111727884729

PM7_Chemical_Potential_ev -5.2915

PM7_Electronigativity_ev 5.2915

PM7_Back_Donation_Energy_ev -1.058375

PM7_Electrophilicity_ev 3.306953141608598

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

SMILES c1cc(ccc1Cc2n[nH]c(=O)n2c3cc(ccc3O)Cl)C(F)(F)F

Canonical_SMILES Clc1ccc(c(c1)n1c(n[nH]c1=O)Cc1ccc(cc1)C(F)(F)F)O

InChI 1/C16H11ClF3N3O2/c17-11-5-6-13(24)12(8-11)23-14(21-22-15(23)25)7-9-1-3-10(4-2-9)16(18,19)20/h1-6,8,24H,7H2,(H,22,25)/f/h22H

InChI_3D 1S/C16H11ClF3N3O2/c17-11-5-6-13(24)12(8-11)23-14(21-22-15(23)25)7-9-1-3-10(4-2-9)16(18,19)20/h1-6,8,24H,7H2,(H,22,25)

AuxInfo 1/1/N:1,2,3,4,6,5,15,7,8,9,12,10,11,13,14,16,25,22,23,24,17,18,19,20,21/E:(1,2)(3,4)(18,19,20)/F:m/E:m/rA:36nCCCCCCCCCCCCCCCCNNNOOFFFClHHHHHHHHHHH/rB:;d1;s2;;d5;;s1d2;s3d4;s7;s5d10;s6d7;;;s8s13;s9;d13;s14s17;s10s13s14;s11;d14;s16;s16;s16;s12;s1;s2;s3;s4;s5;s6;s7;s15;s15;s18;s20;/rC:2.168,-1.5132,0;.7631,-2.5313,0;2.7579,-2.3272,0;1.353,-3.3453,0;-3.1773,-1.5096,0;-2.771,-2.429,0;-1.184,-1.7277,0;1.1736,-1.6195,0;2.3533,-3.2473,0;-1.5903,-.8082,0;-2.5849,-.7039,0;-1.7723,-2.5427,0;;-1.308,.9518,0;.5868,-.8097,0;2.9401,-4.057,0;.3118,.9518,0;-.5007,1.5426,0;-1.0015,0,0;-2.9891,.2108,0;-2.2592,1.2604,0;3.7499,-3.4702,0;2.1304,-4.6439,0;3.527,-4.8668,0;-1.3681,-3.4574,0;2.3712,-1.0564,0;.2657,-2.5823,0;3.255,-2.274,0;1.1477,-3.8012,0;-3.6743,-1.4552,0;-3.0672,-2.8318,0;-.6868,-1.7798,0;.1819,-1.1031,0;.9917,-.5163,0;-.5015,2.0426,0;-3.4862,.2645,0;

Duplicates CHEMBL102036_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102036_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102036_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102036_t1.sdf

Formula	C₁₆H₁₁ClF₃N₃O₂
MW	369.73
InChIKey	OQYUQHPYODOMRE-QWOVJGMINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	38
Rotat_Bonds	4
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	3.68
logP	3.5292
PSA	70.91
MR	85.6727
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-159.13421
PM7_Total_Energy_ev	-4926.26027
PM7_Electronic_Energy_ev	-33668.89124
PM7_Dipole_Debye	3.40589
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.525
PM7_LUMO_Energy_ev	-1.058
PM7_COSMO_Area_square_ang	317.52
PM7_COSMO_Volue_cubic_ang	384.39
PM7_Electron_Affinity_ev	1.058
PM7_Ionization_Energy_ev	9.525
PM7_Energy_Gap_ev	8.467
PM7_Global_Hardness_ev	4.2335
PM7_Global_Softness_ev	0.2362111727884729
PM7_Chemical_Potential_ev	-5.2915
PM7_Electronigativity_ev	5.2915
PM7_Back_Donation_Energy_ev	-1.058375
PM7_Electrophilicity_ev	3.306953141608598
OPENEYE_Name	4-(5-chloro-2-hydroxy-phenyl)-3-[[4-(trifluoromethyl)phenyl]methyl]-1~{H}-1,2,4-triazol-5-one
SMILES	c1cc(ccc1Cc2n[nH]c(=O)n2c3cc(ccc3O)Cl)C(F)(F)F
Canonical_SMILES	Clc1ccc(c(c1)n1c(n[nH]c1=O)Cc1ccc(cc1)C(F)(F)F)O
InChI	1/C16H11ClF3N3O2/c17-11-5-6-13(24)12(8-11)23-14(21-22-15(23)25)7-9-1-3-10(4-2-9)16(18,19)20/h1-6,8,24H,7H2,(H,22,25)/f/h22H
InChI_3D	1S/C16H11ClF3N3O2/c17-11-5-6-13(24)12(8-11)23-14(21-22-15(23)25)7-9-1-3-10(4-2-9)16(18,19)20/h1-6,8,24H,7H2,(H,22,25)
AuxInfo	1/1/N:1,2,3,4,6,5,15,7,8,9,12,10,11,13,14,16,25,22,23,24,17,18,19,20,21/E:(1,2)(3,4)(18,19,20)/F:m/E:m/rA:36nCCCCCCCCCCCCCCCCNNNOOFFFClHHHHHHHHHHH/rB:;d1;s2;;d5;;s1d2;s3d4;s7;s5d10;s6d7;;;s8s13;s9;d13;s14s17;s10s13s14;s11;d14;s16;s16;s16;s12;s1;s2;s3;s4;s5;s6;s7;s15;s15;s18;s20;/rC:2.168,-1.5132,0;.7631,-2.5313,0;2.7579,-2.3272,0;1.353,-3.3453,0;-3.1773,-1.5096,0;-2.771,-2.429,0;-1.184,-1.7277,0;1.1736,-1.6195,0;2.3533,-3.2473,0;-1.5903,-.8082,0;-2.5849,-.7039,0;-1.7723,-2.5427,0;;-1.308,.9518,0;.5868,-.8097,0;2.9401,-4.057,0;.3118,.9518,0;-.5007,1.5426,0;-1.0015,0,0;-2.9891,.2108,0;-2.2592,1.2604,0;3.7499,-3.4702,0;2.1304,-4.6439,0;3.527,-4.8668,0;-1.3681,-3.4574,0;2.3712,-1.0564,0;.2657,-2.5823,0;3.255,-2.274,0;1.1477,-3.8012,0;-3.6743,-1.4552,0;-3.0672,-2.8318,0;-.6868,-1.7798,0;.1819,-1.1031,0;.9917,-.5163,0;-.5015,2.0426,0;-3.4862,.2645,0;
Duplicates	CHEMBL102036_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102036_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102036_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102000-0000102249/CHEMBL102036_t1.sdf