CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198602_t1 (2541527)

Formula C₁₁H₅F₃N₂O₃S

MW 302.23

InChIKey PHECNVPBLBVFEY-WYUMXYHSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 27

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.36

logP 2.8865

PSA 88.27

MR 58.9602

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -167.72676

PM7_Total_Energy_ev -4249.04012

PM7_Electronic_Energy_ev -24745.3481

PM7_Dipole_Debye 2.69457

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.676

PM7_LUMO_Energy_ev -1.682

PM7_COSMO_Area_square_ang 250.21

PM7_COSMO_Volue_cubic_ang 279.41

PM7_Electron_Affinity_ev 1.682

PM7_Ionization_Energy_ev 10.676

PM7_Energy_Gap_ev 8.994

PM7_Global_Hardness_ev 4.497

PM7_Global_Softness_ev 0.22237046920169

PM7_Chemical_Potential_ev -6.179

PM7_Electronigativity_ev 6.179

PM7_Back_Donation_Energy_ev -1.12425

PM7_Electrophilicity_ev 4.245056815654881

OPENEYE_Name 4,4-dioxo-3-(trifluoromethyl)-2~{H}-thiochromeno[3,2-c]pyrazol-9-one

SMILES c1ccc2c(c1)C(=O)c3c(c([nH]n3)C(F)(F)F)S2(=O)=O

Canonical_SMILES O=C1c2ccccc2S(=O)(=O)c2c1n[nH]c2C(F)(F)F

InChI 1/C11H5F3N2O3S/c12-11(13,14)10-9-7(15-16-10)8(17)5-3-1-2-4-6(5)20(9,18)19/h1-4H,(H,15,16)/f/h16H

InChI_3D 1S/C11H5F3N2O3S/c12-11(13,14)10-9-7(15-16-10)8(17)5-3-1-2-4-6(5)20(9,18)19/h1-4H,(H,15,16)

AuxInfo 1/1/N:1,2,3,4,5,6,8,10,7,9,11,17,18,19,13,12,14,15,16,20/E:(12,13,14)(18,19)/F:m/E:m/CRV:20.6/rA:25nCCCCCCCCCCCNNOOOFFFSHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;d7;s5s8;s9;s9;d8s12;d10;;;s11;s11;s11;s6s7d15d16;s1;s2;s3;s4;s12;/rC:;0,1.0057,0;.8679,-.4978,0;.8679,1.5135,0;1.7371,0,0;1.7357,1.0057,0;3.4726,1.0054,0;3.4722,-.0024,0;4.4313,1.3165,0;2.6037,-.4989,0;4.9727,2.9807,0;5.0234,.501,0;4.4307,-.3142,0;2.6022,-1.4989,0;1.9562,2.2766,0;3.2442,2.2783,0;4.0217,3.29,0;5.9236,2.6713,0;5.282,3.9316,0;2.6012,1.5124,0;-.4327,-.2506,0;-.4337,1.2544,0;.8677,-.9978,0;.8679,2.0135,0;5.5234,.5008,0;

Duplicates CHEMBL5198602_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198602_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198602_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198602_t1.sdf

Formula	C₁₁H₅F₃N₂O₃S
MW	302.23
InChIKey	PHECNVPBLBVFEY-WYUMXYHSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	27
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.36
logP	2.8865
PSA	88.27
MR	58.9602
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-167.72676
PM7_Total_Energy_ev	-4249.04012
PM7_Electronic_Energy_ev	-24745.3481
PM7_Dipole_Debye	2.69457
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.676
PM7_LUMO_Energy_ev	-1.682
PM7_COSMO_Area_square_ang	250.21
PM7_COSMO_Volue_cubic_ang	279.41
PM7_Electron_Affinity_ev	1.682
PM7_Ionization_Energy_ev	10.676
PM7_Energy_Gap_ev	8.994
PM7_Global_Hardness_ev	4.497
PM7_Global_Softness_ev	0.22237046920169
PM7_Chemical_Potential_ev	-6.179
PM7_Electronigativity_ev	6.179
PM7_Back_Donation_Energy_ev	-1.12425
PM7_Electrophilicity_ev	4.245056815654881
OPENEYE_Name	4,4-dioxo-3-(trifluoromethyl)-2~{H}-thiochromeno[3,2-c]pyrazol-9-one
SMILES	c1ccc2c(c1)C(=O)c3c(c([nH]n3)C(F)(F)F)S2(=O)=O
Canonical_SMILES	O=C1c2ccccc2S(=O)(=O)c2c1n[nH]c2C(F)(F)F
InChI	1/C11H5F3N2O3S/c12-11(13,14)10-9-7(15-16-10)8(17)5-3-1-2-4-6(5)20(9,18)19/h1-4H,(H,15,16)/f/h16H
InChI_3D	1S/C11H5F3N2O3S/c12-11(13,14)10-9-7(15-16-10)8(17)5-3-1-2-4-6(5)20(9,18)19/h1-4H,(H,15,16)
AuxInfo	1/1/N:1,2,3,4,5,6,8,10,7,9,11,17,18,19,13,12,14,15,16,20/E:(12,13,14)(18,19)/F:m/E:m/CRV:20.6/rA:25nCCCCCCCCCCCNNOOOFFFSHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;d7;s5s8;s9;s9;d8s12;d10;;;s11;s11;s11;s6s7d15d16;s1;s2;s3;s4;s12;/rC:;0,1.0057,0;.8679,-.4978,0;.8679,1.5135,0;1.7371,0,0;1.7357,1.0057,0;3.4726,1.0054,0;3.4722,-.0024,0;4.4313,1.3165,0;2.6037,-.4989,0;4.9727,2.9807,0;5.0234,.501,0;4.4307,-.3142,0;2.6022,-1.4989,0;1.9562,2.2766,0;3.2442,2.2783,0;4.0217,3.29,0;5.9236,2.6713,0;5.282,3.9316,0;2.6012,1.5124,0;-.4327,-.2506,0;-.4337,1.2544,0;.8677,-.9978,0;.8679,2.0135,0;5.5234,.5008,0;
Duplicates	CHEMBL5198602_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198602_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198602_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198602_t1.sdf