CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196785_t1 (2539612)

Formula C₁₁H₅ClF₄N₂O₂

MW 308.63

InChIKey OMKFFEXYOJUWFR-GPQMBLKYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 26

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.58

logP 3.1576

PSA 65.98

MR 60.4552

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -211.04981

PM7_Total_Energy_ev -4510.30863

PM7_Electronic_Energy_ev -24010.58037

PM7_Dipole_Debye 2.97362

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.781

PM7_LUMO_Energy_ev -1.568

PM7_COSMO_Area_square_ang 273.11

PM7_COSMO_Volue_cubic_ang 289.96

PM7_Electron_Affinity_ev 1.568

PM7_Ionization_Energy_ev 9.781

PM7_Energy_Gap_ev 8.213

PM7_Global_Hardness_ev 4.1065

PM7_Global_Softness_ev 0.24351637647631802

PM7_Chemical_Potential_ev -5.6745

PM7_Electronigativity_ev 5.6745

PM7_Back_Donation_Energy_ev -1.026625

PM7_Electrophilicity_ev 3.9206076037988553

OPENEYE_Name (5-chloro-4-fluoro-2-hydroxy-phenyl)-[5-(trifluoromethyl)-1~{H}-pyrazol-3-yl]methanone

SMILES c1c(c(cc(c1Cl)F)O)C(=O)c2cc([nH]n2)C(F)(F)F

Canonical_SMILES Oc1cc(F)c(cc1C(=O)c1n[nH]c(c1)C(F)(F)F)Cl

InChI 1/C11H5ClF4N2O2/c12-5-1-4(8(19)2-6(5)13)10(20)7-3-9(18-17-7)11(14,15)16/h1-3,19H,(H,17,18)/f/h18H

InChI_3D 1S/C11H5ClF4N2O2/c12-5-1-4(8(19)2-6(5)13)10(20)7-3-9(18-17-7)11(14,15)16/h1-3,19H,(H,17,18)

AuxInfo 1/1/N:1,2,3,4,7,6,8,5,9,10,11,20,16,17,18,19,13,12,15,14/E:(14,15,16)/F:m/E:m/rA:25nCCCCCCCCCCCNNOOFFFFClHHHHH/rB:;;d1;d2s4;s2;s1d6;s3;d3;s4s8;s9;s9;d8s12;d10;s5;s6;s11;s11;s11;s7;s1;s2;s3;s12;s15;/rC:-.7202,2.9125,0;-2.6293,3.5257,0;;-1.466,2.2385,0;-2.4168,2.5485,0;-1.8836,4.1997,0;-.9253,3.8965,0;-.3065,.9518,0;1.0015,0,0;-1.2577,1.2604,0;1.5883,-.8097,0;1.3133,.9518,0;.5008,1.5426,0;-2.0006,.591,0;-3.1587,1.878,0;-2.0962,5.1768,0;2.398,-.2229,0;.7786,-1.3965,0;2.1751,-1.6195,0;-.1834,4.567,0;-.2449,2.7575,0;-3.1054,3.6786,0;-.2944,-.4041,0;1.789,1.1056,0;-3.0538,1.3891,0;

Duplicates CHEMBL5196785_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196785_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196785_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196785_t1.sdf

Formula	C₁₁H₅ClF₄N₂O₂
MW	308.63
InChIKey	OMKFFEXYOJUWFR-GPQMBLKYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	26
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.58
logP	3.1576
PSA	65.98
MR	60.4552
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-211.04981
PM7_Total_Energy_ev	-4510.30863
PM7_Electronic_Energy_ev	-24010.58037
PM7_Dipole_Debye	2.97362
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.781
PM7_LUMO_Energy_ev	-1.568
PM7_COSMO_Area_square_ang	273.11
PM7_COSMO_Volue_cubic_ang	289.96
PM7_Electron_Affinity_ev	1.568
PM7_Ionization_Energy_ev	9.781
PM7_Energy_Gap_ev	8.213
PM7_Global_Hardness_ev	4.1065
PM7_Global_Softness_ev	0.24351637647631802
PM7_Chemical_Potential_ev	-5.6745
PM7_Electronigativity_ev	5.6745
PM7_Back_Donation_Energy_ev	-1.026625
PM7_Electrophilicity_ev	3.9206076037988553
OPENEYE_Name	(5-chloro-4-fluoro-2-hydroxy-phenyl)-[5-(trifluoromethyl)-1~{H}-pyrazol-3-yl]methanone
SMILES	c1c(c(cc(c1Cl)F)O)C(=O)c2cc([nH]n2)C(F)(F)F
Canonical_SMILES	Oc1cc(F)c(cc1C(=O)c1n[nH]c(c1)C(F)(F)F)Cl
InChI	1/C11H5ClF4N2O2/c12-5-1-4(8(19)2-6(5)13)10(20)7-3-9(18-17-7)11(14,15)16/h1-3,19H,(H,17,18)/f/h18H
InChI_3D	1S/C11H5ClF4N2O2/c12-5-1-4(8(19)2-6(5)13)10(20)7-3-9(18-17-7)11(14,15)16/h1-3,19H,(H,17,18)
AuxInfo	1/1/N:1,2,3,4,7,6,8,5,9,10,11,20,16,17,18,19,13,12,15,14/E:(14,15,16)/F:m/E:m/rA:25nCCCCCCCCCCCNNOOFFFFClHHHHH/rB:;;d1;d2s4;s2;s1d6;s3;d3;s4s8;s9;s9;d8s12;d10;s5;s6;s11;s11;s11;s7;s1;s2;s3;s12;s15;/rC:-.7202,2.9125,0;-2.6293,3.5257,0;;-1.466,2.2385,0;-2.4168,2.5485,0;-1.8836,4.1997,0;-.9253,3.8965,0;-.3065,.9518,0;1.0015,0,0;-1.2577,1.2604,0;1.5883,-.8097,0;1.3133,.9518,0;.5008,1.5426,0;-2.0006,.591,0;-3.1587,1.878,0;-2.0962,5.1768,0;2.398,-.2229,0;.7786,-1.3965,0;2.1751,-1.6195,0;-.1834,4.567,0;-.2449,2.7575,0;-3.1054,3.6786,0;-.2944,-.4041,0;1.789,1.1056,0;-3.0538,1.3891,0;
Duplicates	CHEMBL5196785_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196785_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196785_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196785_t1.sdf