CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187957 (2529893)

Formula C₁₄H₇ClF₃NO₃

MW 329.67

InChIKey XHYDAIYORVLGEF-LILDFLRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 31

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.58

logP 4.1259

PSA 47.56

MR 71.8272

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -208.8652

PM7_Total_Energy_ev -4549.60067

PM7_Electronic_Energy_ev -26981.87351

PM7_Dipole_Debye 5.06091

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.363

PM7_LUMO_Energy_ev -1.499

PM7_COSMO_Area_square_ang 296.11

PM7_COSMO_Volue_cubic_ang 319.65

PM7_Electron_Affinity_ev 1.499

PM7_Ionization_Energy_ev 9.363

PM7_Energy_Gap_ev 7.864

PM7_Global_Hardness_ev 3.932

PM7_Global_Softness_ev 0.254323499491353

PM7_Chemical_Potential_ev -5.431

PM7_Electronigativity_ev 5.431

PM7_Back_Donation_Energy_ev -0.983

PM7_Electrophilicity_ev 3.7507325788402848

OPENEYE_Name ~{N}-(3-chloro-4-fluoro-phenyl)-2,2-difluoro-1,3-benzodioxole-4-carboxamide

SMILES c1cc(c2c(c1)OC(O2)(F)F)C(=O)Nc3ccc(c(c3)Cl)F

Canonical_SMILES O=C(c1cccc2c1OC(O2)(F)F)Nc1ccc(c(c1)Cl)F

InChI 1/C14H7ClF3NO3/c15-9-6-7(4-5-10(9)16)19-13(20)8-2-1-3-11-12(8)22-14(17,18)21-11/h1-6H,(H,19,20)/f/h19H

InChI_3D 1S/C14H7ClF3NO3/c15-9-6-7(4-5-10(9)16)19-13(20)8-2-1-3-11-12(8)22-14(17,18)21-11/h1-6H,(H,19,20)

AuxInfo 1/1/N:1,2,4,3,5,6,8,7,12,11,9,10,13,14,22,19,20,21,15,16,17,18/E:(17,18)/F:m/E:m/rA:29nCCCCCCCCCCCCCCNOOOFFFClHHHHHHH/rB:d1;;s1;d3;;s2;s3d6;d4;d7s9;s5;s6d11;s7;;s8s13;d13;s9s14;s10s14;s11;s14;s14;s12;s1;s2;s3;s4;s5;s6;s15;/rC:;0,-1.0058,0;2.5977,-4.5059,0;.868,.5079,0;2.6014,-5.506,0;.8625,-4.5076,0;.868,-1.5037,0;1.7326,-4.0042,0;1.736,0,0;1.736,-1.0071,0;1.7314,-6.0093,0;.8575,-5.5127,0;.8674,-2.5037,0;3.2858,-.5036,0;1.7332,-3.0042,0;.0011,-3.0032,0;2.6938,.311,0;2.6938,-1.3184,0;1.7352,-7.0093,0;4.0289,.1656,0;4.029,-1.1727,0;-.0081,-6.0135,0;-.4337,.2487,0;-.4327,-1.2564,0;3.0304,-4.2556,0;.868,1.0079,0;3.035,-5.755,0;.43,-4.2567,0;2.1663,-2.7544,0;

Duplicates CHEMBL5187957

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187957.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187957.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187957.sdf

Formula	C₁₄H₇ClF₃NO₃
MW	329.67
InChIKey	XHYDAIYORVLGEF-LILDFLRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	31
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.58
logP	4.1259
PSA	47.56
MR	71.8272
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-208.8652
PM7_Total_Energy_ev	-4549.60067
PM7_Electronic_Energy_ev	-26981.87351
PM7_Dipole_Debye	5.06091
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.363
PM7_LUMO_Energy_ev	-1.499
PM7_COSMO_Area_square_ang	296.11
PM7_COSMO_Volue_cubic_ang	319.65
PM7_Electron_Affinity_ev	1.499
PM7_Ionization_Energy_ev	9.363
PM7_Energy_Gap_ev	7.864
PM7_Global_Hardness_ev	3.932
PM7_Global_Softness_ev	0.254323499491353
PM7_Chemical_Potential_ev	-5.431
PM7_Electronigativity_ev	5.431
PM7_Back_Donation_Energy_ev	-0.983
PM7_Electrophilicity_ev	3.7507325788402848
OPENEYE_Name	~{N}-(3-chloro-4-fluoro-phenyl)-2,2-difluoro-1,3-benzodioxole-4-carboxamide
SMILES	c1cc(c2c(c1)OC(O2)(F)F)C(=O)Nc3ccc(c(c3)Cl)F
Canonical_SMILES	O=C(c1cccc2c1OC(O2)(F)F)Nc1ccc(c(c1)Cl)F
InChI	1/C14H7ClF3NO3/c15-9-6-7(4-5-10(9)16)19-13(20)8-2-1-3-11-12(8)22-14(17,18)21-11/h1-6H,(H,19,20)/f/h19H
InChI_3D	1S/C14H7ClF3NO3/c15-9-6-7(4-5-10(9)16)19-13(20)8-2-1-3-11-12(8)22-14(17,18)21-11/h1-6H,(H,19,20)
AuxInfo	1/1/N:1,2,4,3,5,6,8,7,12,11,9,10,13,14,22,19,20,21,15,16,17,18/E:(17,18)/F:m/E:m/rA:29nCCCCCCCCCCCCCCNOOOFFFClHHHHHHH/rB:d1;;s1;d3;;s2;s3d6;d4;d7s9;s5;s6d11;s7;;s8s13;d13;s9s14;s10s14;s11;s14;s14;s12;s1;s2;s3;s4;s5;s6;s15;/rC:;0,-1.0058,0;2.5977,-4.5059,0;.868,.5079,0;2.6014,-5.506,0;.8625,-4.5076,0;.868,-1.5037,0;1.7326,-4.0042,0;1.736,0,0;1.736,-1.0071,0;1.7314,-6.0093,0;.8575,-5.5127,0;.8674,-2.5037,0;3.2858,-.5036,0;1.7332,-3.0042,0;.0011,-3.0032,0;2.6938,.311,0;2.6938,-1.3184,0;1.7352,-7.0093,0;4.0289,.1656,0;4.029,-1.1727,0;-.0081,-6.0135,0;-.4337,.2487,0;-.4327,-1.2564,0;3.0304,-4.2556,0;.868,1.0079,0;3.035,-5.755,0;.43,-4.2567,0;2.1663,-2.7544,0;
Duplicates	CHEMBL5187957
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187957.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187957.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187957.sdf