CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198041_t1 (2540946)

Formula C₁₁H₂Cl₂F₃N₂O₃

MW 338.05

InChIKey PTUMMWCXCRBTAG-YWBFNFEGNA-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 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.13

logP 3.7005

PSA 79.12

MR 69.1807

ABS 0.56

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -237.09534

PM7_Total_Energy_ev -4568.00599

PM7_Electronic_Energy_ev -25946.96955

PM7_Dipole_Debye 11.85046

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -4.93

PM7_LUMO_Energy_ev 1.794

PM7_COSMO_Area_square_ang 273.79

PM7_COSMO_Volue_cubic_ang 301.09

PM7_Electron_Affinity_ev -1.794

PM7_Ionization_Energy_ev 4.93

PM7_Energy_Gap_ev 6.724

PM7_Global_Hardness_ev 3.362

PM7_Global_Softness_ev 0.297441998810232

PM7_Chemical_Potential_ev -1.568

PM7_Electronigativity_ev 1.568

PM7_Back_Donation_Energy_ev -0.8405

PM7_Electrophilicity_ev 0.3656490184414039

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

SMILES c1c(c2c(c(c1Cl)[O-])c(=O)c3c(o2)c([nH]n3)C(F)(F)F)Cl

Canonical_SMILES Clc1cc(Cl)c2c(c1O)c(=O)c1c(o2)c([nH]n1)C(F)(F)F

InChI 1/C11H3Cl2F3N2O3/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/fC11H2Cl2F3N2O3/h19h,18H/q-1

InChI_3D 1S/C11H3Cl2F3N2O3/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:1,7,6,2,8,5,10,3,4,9,11,21,20,17,18,19,13,12,16,14,15/E:(14,15,16)/F:m/E:m/rA:23nCCCCCCCCCCCNNOOO-FFFClClHH/rB:;d2;;s2;d1s3;s1d5;s4;d4;s2s8;s9;s9;d8s12;d10;s3s4;s5;s11;s11;s11;s6;s7;s1;s12;/rC:;1.7371,-1.0057,0;1.7357,0,0;3.4726,-.0003,0;.8679,-1.5035,0;.8679,.5078,0;0,-1.0057,0;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;2.6012,.5067,0;.8676,-2.5035,0;3.7897,1.5711,0;5.6916,.9524,0;5.05,2.2127,0;.8679,1.5078,0;-.8653,-1.5069,0;-.4337,.2487,0;5.5234,-.5049,0;

Duplicates CHEMBL5198041_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198041_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198041_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198041_t1.sdf

Formula	C₁₁H₂Cl₂F₃N₂O₃
MW	338.05
InChIKey	PTUMMWCXCRBTAG-YWBFNFEGNA-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	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.13
logP	3.7005
PSA	79.12
MR	69.1807
ABS	0.56
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-237.09534
PM7_Total_Energy_ev	-4568.00599
PM7_Electronic_Energy_ev	-25946.96955
PM7_Dipole_Debye	11.85046
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-4.93
PM7_LUMO_Energy_ev	1.794
PM7_COSMO_Area_square_ang	273.79
PM7_COSMO_Volue_cubic_ang	301.09
PM7_Electron_Affinity_ev	-1.794
PM7_Ionization_Energy_ev	4.93
PM7_Energy_Gap_ev	6.724
PM7_Global_Hardness_ev	3.362
PM7_Global_Softness_ev	0.297441998810232
PM7_Chemical_Potential_ev	-1.568
PM7_Electronigativity_ev	1.568
PM7_Back_Donation_Energy_ev	-0.8405
PM7_Electrophilicity_ev	0.3656490184414039
OPENEYE_Name	5,7-dichloro-9-oxo-3-(trifluoromethyl)-2~{H}-chromeno[3,2-c]pyrazol-8-olate
SMILES	c1c(c2c(c(c1Cl)[O-])c(=O)c3c(o2)c([nH]n3)C(F)(F)F)Cl
Canonical_SMILES	Clc1cc(Cl)c2c(c1O)c(=O)c1c(o2)c([nH]n1)C(F)(F)F
InChI	1/C11H3Cl2F3N2O3/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/fC11H2Cl2F3N2O3/h19h,18H/q-1
InChI_3D	1S/C11H3Cl2F3N2O3/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:1,7,6,2,8,5,10,3,4,9,11,21,20,17,18,19,13,12,16,14,15/E:(14,15,16)/F:m/E:m/rA:23nCCCCCCCCCCCNNOOO-FFFClClHH/rB:;d2;;s2;d1s3;s1d5;s4;d4;s2s8;s9;s9;d8s12;d10;s3s4;s5;s11;s11;s11;s6;s7;s1;s12;/rC:;1.7371,-1.0057,0;1.7357,0,0;3.4726,-.0003,0;.8679,-1.5035,0;.8679,.5078,0;0,-1.0057,0;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;2.6012,.5067,0;.8676,-2.5035,0;3.7897,1.5711,0;5.6916,.9524,0;5.05,2.2127,0;.8679,1.5078,0;-.8653,-1.5069,0;-.4337,.2487,0;5.5234,-.5049,0;
Duplicates	CHEMBL5198041_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198041_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198041_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198041_t1.sdf