CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101128 (1203)

Formula C₁₅H₉ClF₃NO₂S

MW 359.75

InChIKey YVZDZTKUAYGMHP-UYBDAZJANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 34

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 5.23

logP 5.5475

PSA 63.63

MR 84.3417

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -184.87686

PM7_Total_Energy_ev -4581.71725

PM7_Electronic_Energy_ev -30734.8211

PM7_Dipole_Debye 5.35844

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.407

PM7_LUMO_Energy_ev -1.266

PM7_COSMO_Area_square_ang 298.73

PM7_COSMO_Volue_cubic_ang 364.69

PM7_Electron_Affinity_ev 1.266

PM7_Ionization_Energy_ev 9.407

PM7_Energy_Gap_ev 8.141

PM7_Global_Hardness_ev 4.0705

PM7_Global_Softness_ev 0.24567006510256725

PM7_Chemical_Potential_ev -5.3365

PM7_Electronigativity_ev 5.3365

PM7_Back_Donation_Energy_ev -1.017625

PM7_Electrophilicity_ev 3.498124585431765

OPENEYE_Name (4~{R})-6-chloro-4-phenylsulfanyl-4-(trifluoromethyl)-1~{H}-3,1-benzoxazin-2-one

SMILES c1ccc(cc1)SC2(c3cc(ccc3NC(=O)O2)Cl)C(F)(F)F

Canonical_SMILES O=C1Nc2ccc(cc2[C@@](O1)(Sc1ccccc1)C(F)(F)F)Cl

InChI 1/C15H9ClF3NO2S/c16-9-6-7-12-11(8-9)14(15(17,18)19,22-13(21)20-12)23-10-4-2-1-3-5-10/h1-8H,(H,20,21)/f/h20H

InChI_3D 1S/C15H9ClF3NO2S/c16-9-6-7-12-11(8-9)14(15(17,18)19,22-13(21)20-12)23-10-4-2-1-3-5-10/h1-8H,(H,20,21)/t14-/m1/s1

AuxInfo 1/1/N:1,2,3,5,6,7,4,8,12,11,9,10,13,14,15,23,19,20,21,16,17,18,22/E:(2,3)(4,5)(17,18,19)/F:m/E:m/rA:32cCCCCCCCCCCCCCCCNOOFFFSClHHHHHHHHH/rB:d1;s1;;s2;d3;d4;;s8;s4d9;d5s6;s7d8;;s9;s14;s10s13;d13;s13s14;s15;s15;s15;s11s14;s12;s1;s2;s3;s4;s5;s6;s7;s8;s16;/rC:6.9471,.6267,0;6.3077,-.1423,0;6.6063,1.5668,0;.8679,-1.5033,0;5.3175,.0307,0;5.6161,1.7398,0;0,-1.0056,0;.8679,.5079,0;1.7358,0,0;1.7371,-1.0056,0;4.9667,.9726,0;;3.4748,-1.0033,0;2.6012,.5067,0;1.4712,1.8429,0;2.6038,-1.5045,0;4.3408,-1.5034,0;3.4735,.0023,0;.7076,1.1972,0;2.2347,2.4887,0;.8255,2.6065,0;3.2428,1.2738,0;-.8675,.4975,0;7.4396,.5406,0;6.4801,-.6116,0;6.9276,1.9499,0;.8677,-2.0033,0;4.9979,-.3538,0;5.4457,2.2099,0;-.4326,-1.2562,0;.8679,1.0079,0;2.6038,-2.0045,0;

Duplicates CHEMBL101128

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101128.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101128.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101128.sdf

Formula	C₁₅H₉ClF₃NO₂S
MW	359.75
InChIKey	YVZDZTKUAYGMHP-UYBDAZJANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	34
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	5.23
logP	5.5475
PSA	63.63
MR	84.3417
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-184.87686
PM7_Total_Energy_ev	-4581.71725
PM7_Electronic_Energy_ev	-30734.8211
PM7_Dipole_Debye	5.35844
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.407
PM7_LUMO_Energy_ev	-1.266
PM7_COSMO_Area_square_ang	298.73
PM7_COSMO_Volue_cubic_ang	364.69
PM7_Electron_Affinity_ev	1.266
PM7_Ionization_Energy_ev	9.407
PM7_Energy_Gap_ev	8.141
PM7_Global_Hardness_ev	4.0705
PM7_Global_Softness_ev	0.24567006510256725
PM7_Chemical_Potential_ev	-5.3365
PM7_Electronigativity_ev	5.3365
PM7_Back_Donation_Energy_ev	-1.017625
PM7_Electrophilicity_ev	3.498124585431765
OPENEYE_Name	(4~{R})-6-chloro-4-phenylsulfanyl-4-(trifluoromethyl)-1~{H}-3,1-benzoxazin-2-one
SMILES	c1ccc(cc1)SC2(c3cc(ccc3NC(=O)O2)Cl)C(F)(F)F
Canonical_SMILES	O=C1Nc2ccc(cc2[C@@](O1)(Sc1ccccc1)C(F)(F)F)Cl
InChI	1/C15H9ClF3NO2S/c16-9-6-7-12-11(8-9)14(15(17,18)19,22-13(21)20-12)23-10-4-2-1-3-5-10/h1-8H,(H,20,21)/f/h20H
InChI_3D	1S/C15H9ClF3NO2S/c16-9-6-7-12-11(8-9)14(15(17,18)19,22-13(21)20-12)23-10-4-2-1-3-5-10/h1-8H,(H,20,21)/t14-/m1/s1
AuxInfo	1/1/N:1,2,3,5,6,7,4,8,12,11,9,10,13,14,15,23,19,20,21,16,17,18,22/E:(2,3)(4,5)(17,18,19)/F:m/E:m/rA:32cCCCCCCCCCCCCCCCNOOFFFSClHHHHHHHHH/rB:d1;s1;;s2;d3;d4;;s8;s4d9;d5s6;s7d8;;s9;s14;s10s13;d13;s13s14;s15;s15;s15;s11s14;s12;s1;s2;s3;s4;s5;s6;s7;s8;s16;/rC:6.9471,.6267,0;6.3077,-.1423,0;6.6063,1.5668,0;.8679,-1.5033,0;5.3175,.0307,0;5.6161,1.7398,0;0,-1.0056,0;.8679,.5079,0;1.7358,0,0;1.7371,-1.0056,0;4.9667,.9726,0;;3.4748,-1.0033,0;2.6012,.5067,0;1.4712,1.8429,0;2.6038,-1.5045,0;4.3408,-1.5034,0;3.4735,.0023,0;.7076,1.1972,0;2.2347,2.4887,0;.8255,2.6065,0;3.2428,1.2738,0;-.8675,.4975,0;7.4396,.5406,0;6.4801,-.6116,0;6.9276,1.9499,0;.8677,-2.0033,0;4.9979,-.3538,0;5.4457,2.2099,0;-.4326,-1.2562,0;.8679,1.0079,0;2.6038,-2.0045,0;
Duplicates	CHEMBL101128
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101128.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101128.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101000-0000101249/CHEMBL101128.sdf