CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187435_t1 (2529350)

Formula C₁₁H₂Cl₂F₃N₂O₂S

MW 354.11

InChIKey YPDTZYKZYWZTRB-YSBZUIDWNA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 24

Number_Heavy_Atoms 21

Number_Rings 3

Number_Bonds 26

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.87

logP 4.169

PSA 94.22

MR 74.7917

ABS 0.85

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -205.58944

PM7_Total_Energy_ev -4450.16032

PM7_Electronic_Energy_ev -25273.03416

PM7_Dipole_Debye 11.54247

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.854

PM7_LUMO_Energy_ev 1.718

PM7_COSMO_Area_square_ang 283.84

PM7_COSMO_Volue_cubic_ang 315.87

PM7_Electron_Affinity_ev -1.718

PM7_Ionization_Energy_ev 4.854

PM7_Energy_Gap_ev 6.572

PM7_Global_Hardness_ev 3.286

PM7_Global_Softness_ev 0.30432136335970783

PM7_Chemical_Potential_ev -1.568

PM7_Electronigativity_ev 1.568

PM7_Back_Donation_Energy_ev -0.8215

PM7_Electrophilicity_ev 0.3741059038344492

OPENEYE_Name 5,7-dichloro-9-oxo-3-(trifluoromethyl)-2~{H}-thiochromeno[3,2-c]pyrazol-8-olate

SMILES c1c(c(c2c(c1Cl)sc3c(c2=O)n[nH]c3C(F)(F)F)[O-])Cl

Canonical_SMILES Clc1cc(Cl)c2c(c1O)c(=O)c1c(s2)c([nH]n1)C(F)(F)F

InChI 1/C11H3Cl2F3N2O2S/c12-2-1-3(13)8-4(6(2)19)7(20)5-9(21-8)10(18-17-5)11(14,15)16/h1,19H,(H,17,18)/p-1/fC11H2Cl2F3N2O2S/h19h,18H/q-1

InChI_3D 1S/C11H3Cl2F3N2O2S/c12-2-1-3(13)8-4(6(2)19)7(20)5-9(21-8)10(18-17-5)11(14,15)16/h1,19H,(H,17,18)

AuxInfo 1/1/N:1,6,7,2,8,3,10,4,5,9,11,20,21,16,17,18,13,12,15,14,19/E:(14,15,16)/F:m/E:m/rA:23nCCCCCCCCCCCNNOO-FFFSClClHH/rB:;d2;s2;;d1s3;s1d4;s5;d5;s2s8;s9;s9;d8s12;d10;s3;s11;s11;s11;s4s5;s6;s7;s1;s12;/rC:;1.7371,-1.0057,0;.8679,-1.5035,0;1.7357,0,0;3.4726,-.0003,0;0,-1.0057,0;.8679,.5078,0;3.4722,-1.0081,0;4.4313,.3108,0;2.6037,-1.5046,0;4.7406,1.2617,0;5.0234,-.5047,0;4.4307,-1.3199,0;2.6022,-2.5046,0;.8676,-2.5035,0;3.7897,1.5711,0;5.6916,.9524,0;5.05,2.2127,0;2.6012,.5067,0;-.8653,-1.5069,0;.8679,1.5078,0;-.4337,.2487,0;5.5234,-.5049,0;

Duplicates CHEMBL5187435_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187435_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187435_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187435_t1.sdf

Formula	C₁₁H₂Cl₂F₃N₂O₂S
MW	354.11
InChIKey	YPDTZYKZYWZTRB-YSBZUIDWNA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	24
Number_Heavy_Atoms	21
Number_Rings	3
Number_Bonds	26
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.87
logP	4.169
PSA	94.22
MR	74.7917
ABS	0.85
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-205.58944
PM7_Total_Energy_ev	-4450.16032
PM7_Electronic_Energy_ev	-25273.03416
PM7_Dipole_Debye	11.54247
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.854
PM7_LUMO_Energy_ev	1.718
PM7_COSMO_Area_square_ang	283.84
PM7_COSMO_Volue_cubic_ang	315.87
PM7_Electron_Affinity_ev	-1.718
PM7_Ionization_Energy_ev	4.854
PM7_Energy_Gap_ev	6.572
PM7_Global_Hardness_ev	3.286
PM7_Global_Softness_ev	0.30432136335970783
PM7_Chemical_Potential_ev	-1.568
PM7_Electronigativity_ev	1.568
PM7_Back_Donation_Energy_ev	-0.8215
PM7_Electrophilicity_ev	0.3741059038344492
OPENEYE_Name	5,7-dichloro-9-oxo-3-(trifluoromethyl)-2~{H}-thiochromeno[3,2-c]pyrazol-8-olate
SMILES	c1c(c(c2c(c1Cl)sc3c(c2=O)n[nH]c3C(F)(F)F)[O-])Cl
Canonical_SMILES	Clc1cc(Cl)c2c(c1O)c(=O)c1c(s2)c([nH]n1)C(F)(F)F
InChI	1/C11H3Cl2F3N2O2S/c12-2-1-3(13)8-4(6(2)19)7(20)5-9(21-8)10(18-17-5)11(14,15)16/h1,19H,(H,17,18)/p-1/fC11H2Cl2F3N2O2S/h19h,18H/q-1
InChI_3D	1S/C11H3Cl2F3N2O2S/c12-2-1-3(13)8-4(6(2)19)7(20)5-9(21-8)10(18-17-5)11(14,15)16/h1,19H,(H,17,18)
AuxInfo	1/1/N:1,6,7,2,8,3,10,4,5,9,11,20,21,16,17,18,13,12,15,14,19/E:(14,15,16)/F:m/E:m/rA:23nCCCCCCCCCCCNNOO-FFFSClClHH/rB:;d2;s2;;d1s3;s1d4;s5;d5;s2s8;s9;s9;d8s12;d10;s3;s11;s11;s11;s4s5;s6;s7;s1;s12;/rC:;1.7371,-1.0057,0;.8679,-1.5035,0;1.7357,0,0;3.4726,-.0003,0;0,-1.0057,0;.8679,.5078,0;3.4722,-1.0081,0;4.4313,.3108,0;2.6037,-1.5046,0;4.7406,1.2617,0;5.0234,-.5047,0;4.4307,-1.3199,0;2.6022,-2.5046,0;.8676,-2.5035,0;3.7897,1.5711,0;5.6916,.9524,0;5.05,2.2127,0;2.6012,.5067,0;-.8653,-1.5069,0;.8679,1.5078,0;-.4337,.2487,0;5.5234,-.5049,0;
Duplicates	CHEMBL5187435_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187435_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187435_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187435_t1.sdf