CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100464_t0 (486)

Formula C₁₅H₉ClF₃N₃OS

MW 371.77

InChIKey ZHRTXAVKFZEURQ-LQFNOIFHNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 35

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.77

logP 4.6008

PSA 89.74

MR 86.082

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -96.38926

PM7_Total_Energy_ev -4657.53902

PM7_Electronic_Energy_ev -30479.04643

PM7_Dipole_Debye 5.70396

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.234

PM7_LUMO_Energy_ev -1.37

PM7_COSMO_Area_square_ang 326.77

PM7_COSMO_Volue_cubic_ang 378.86

PM7_Electron_Affinity_ev 1.37

PM7_Ionization_Energy_ev 9.234

PM7_Energy_Gap_ev 7.864

PM7_Global_Hardness_ev 3.932

PM7_Global_Softness_ev 0.254323499491353

PM7_Chemical_Potential_ev -5.302

PM7_Electronigativity_ev 5.302

PM7_Back_Donation_Energy_ev -0.983

PM7_Electrophilicity_ev 3.5746698880976604

OPENEYE_Name 4-chloro-2-[3-sulfanyl-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-4-yl]phenol

SMILES c1cc(ccc1c2nnc(n2c3cc(ccc3O)Cl)S)C(F)(F)F

Canonical_SMILES Clc1ccc(c(c1)n1c(S)nnc1c1ccc(cc1)C(F)(F)F)O

InChI 1/C15H9ClF3N3OS/c16-10-5-6-12(23)11(7-10)22-13(20-21-14(22)24)8-1-3-9(4-2-8)15(17,18)19/h1-7,23H,(H,21,24)/f/h24H

InChI_3D 1S/C15H9ClF3N3OS/c16-10-5-6-12(23)11(7-10)22-13(20-21-14(22)24)8-1-3-9(4-2-8)15(17,18)19/h1-7,23H,(H,21,24)

AuxInfo 1/1/N:1,2,3,4,6,5,7,8,9,12,10,11,13,14,15,24,20,21,22,16,17,18,19,23/E:(1,2)(3,4)(17,18,19)/F:m/E:m/rA:33nCCCCCCCCCCCCCCCNNNOFFFSClHHHHHHHHH/rB:;d1;s2;;d5;;s1d2;s3d4;s7;s5d10;s6d7;s8;;s9;d13;d14s16;s10s13s14;s11;s15;s15;s15;s14;s12;s1;s2;s3;s4;s5;s6;s7;s19;s23;/rC:2.0213,-1.3108,0;.6164,-2.3289,0;2.6111,-2.1247,0;1.2063,-3.1429,0;-3.1773,-1.5096,0;-2.771,-2.429,0;-1.184,-1.7277,0;1.0269,-1.417,0;2.2066,-3.0449,0;-1.5903,-.8082,0;-2.5849,-.7039,0;-1.7723,-2.5427,0;;-1.308,.9518,0;2.7934,-3.8546,0;.3118,.9518,0;-.5007,1.5426,0;-1.0015,0,0;-2.9891,.2108,0;3.6032,-3.2678,0;1.9837,-4.4414,0;3.3803,-4.6643,0;-2.2592,1.2604,0;-1.3681,-3.4574,0;2.2245,-.854,0;.119,-2.3799,0;3.1083,-2.0716,0;1.001,-3.5988,0;-3.6743,-1.4552,0;-3.0672,-2.8318,0;-.6868,-1.7798,0;-3.4862,.2645,0;-2.3633,1.7495,0;

Duplicates CHEMBL100464_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100464_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100464_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100464_t0.sdf

Formula	C₁₅H₉ClF₃N₃OS
MW	371.77
InChIKey	ZHRTXAVKFZEURQ-LQFNOIFHNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	35
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.77
logP	4.6008
PSA	89.74
MR	86.082
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-96.38926
PM7_Total_Energy_ev	-4657.53902
PM7_Electronic_Energy_ev	-30479.04643
PM7_Dipole_Debye	5.70396
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.234
PM7_LUMO_Energy_ev	-1.37
PM7_COSMO_Area_square_ang	326.77
PM7_COSMO_Volue_cubic_ang	378.86
PM7_Electron_Affinity_ev	1.37
PM7_Ionization_Energy_ev	9.234
PM7_Energy_Gap_ev	7.864
PM7_Global_Hardness_ev	3.932
PM7_Global_Softness_ev	0.254323499491353
PM7_Chemical_Potential_ev	-5.302
PM7_Electronigativity_ev	5.302
PM7_Back_Donation_Energy_ev	-0.983
PM7_Electrophilicity_ev	3.5746698880976604
OPENEYE_Name	4-chloro-2-[3-sulfanyl-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-4-yl]phenol
SMILES	c1cc(ccc1c2nnc(n2c3cc(ccc3O)Cl)S)C(F)(F)F
Canonical_SMILES	Clc1ccc(c(c1)n1c(S)nnc1c1ccc(cc1)C(F)(F)F)O
InChI	1/C15H9ClF3N3OS/c16-10-5-6-12(23)11(7-10)22-13(20-21-14(22)24)8-1-3-9(4-2-8)15(17,18)19/h1-7,23H,(H,21,24)/f/h24H
InChI_3D	1S/C15H9ClF3N3OS/c16-10-5-6-12(23)11(7-10)22-13(20-21-14(22)24)8-1-3-9(4-2-8)15(17,18)19/h1-7,23H,(H,21,24)
AuxInfo	1/1/N:1,2,3,4,6,5,7,8,9,12,10,11,13,14,15,24,20,21,22,16,17,18,19,23/E:(1,2)(3,4)(17,18,19)/F:m/E:m/rA:33nCCCCCCCCCCCCCCCNNNOFFFSClHHHHHHHHH/rB:;d1;s2;;d5;;s1d2;s3d4;s7;s5d10;s6d7;s8;;s9;d13;d14s16;s10s13s14;s11;s15;s15;s15;s14;s12;s1;s2;s3;s4;s5;s6;s7;s19;s23;/rC:2.0213,-1.3108,0;.6164,-2.3289,0;2.6111,-2.1247,0;1.2063,-3.1429,0;-3.1773,-1.5096,0;-2.771,-2.429,0;-1.184,-1.7277,0;1.0269,-1.417,0;2.2066,-3.0449,0;-1.5903,-.8082,0;-2.5849,-.7039,0;-1.7723,-2.5427,0;;-1.308,.9518,0;2.7934,-3.8546,0;.3118,.9518,0;-.5007,1.5426,0;-1.0015,0,0;-2.9891,.2108,0;3.6032,-3.2678,0;1.9837,-4.4414,0;3.3803,-4.6643,0;-2.2592,1.2604,0;-1.3681,-3.4574,0;2.2245,-.854,0;.119,-2.3799,0;3.1083,-2.0716,0;1.001,-3.5988,0;-3.6743,-1.4552,0;-3.0672,-2.8318,0;-.6868,-1.7798,0;-3.4862,.2645,0;-2.3633,1.7495,0;
Duplicates	CHEMBL100464_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100464_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100464_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100464_t0.sdf