CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196785_t0 (2539611)

Formula C₁₁H₅ClF₄N₂O₂

MW 308.63

InChIKey OMKFFEXYOJUWFR-HCKMINDGNA-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 2.92

logP 3.1576

PSA 65.98

MR 60.4552

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -207.84078

PM7_Total_Energy_ev -4510.24506

PM7_Electronic_Energy_ev -24039.66338

PM7_Dipole_Debye 5.19229

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.329

PM7_LUMO_Energy_ev -1.671

PM7_COSMO_Area_square_ang 274.08

PM7_COSMO_Volue_cubic_ang 292.14

PM7_Electron_Affinity_ev 1.671

PM7_Ionization_Energy_ev 10.329

PM7_Energy_Gap_ev 8.658

PM7_Global_Hardness_ev 4.329

PM7_Global_Softness_ev 0.231000231000231

PM7_Chemical_Potential_ev -6

PM7_Electronigativity_ev 6

PM7_Back_Donation_Energy_ev -1.08225

PM7_Electrophilicity_ev 4.158004158004158

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

SMILES c1c(c(cc(c1Cl)F)O)C(=O)c2cc(n[nH]2)C(F)(F)F

Canonical_SMILES Oc1cc(F)c(cc1C(=O)c1[nH]nc(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/h17H

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;d3;s3;s4s8;s9;d9;s8s12;d10;s5;s6;s11;s11;s11;s7;s1;s2;s3;s13;s15;/rC:.1808,-1.8281,0;1.3622,-3.4482,0;;1.1805,-1.7228,0;1.7661,-2.5334,0;.3626,-3.5535,0;-.2332,-2.744,0;1.0015,0,0;-.3065,.9518,0;1.5883,-.8097,0;-1.2577,1.2604,0;.5008,1.5426,0;1.3133,.9518,0;2.583,-.7064,0;2.7606,-2.4286,0;-.0412,-4.4684,0;-1.5663,.3092,0;-.9491,2.2116,0;-2.2089,1.5691,0;-1.2277,-2.8488,0;-.112,-1.4228,0;1.6568,-3.8522,0;-.2944,-.4041,0;1.789,1.1056,0;2.9639,-1.9718,0;

Duplicates CHEMBL5196785_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196785_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196785_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196785_t0.sdf

Formula	C₁₁H₅ClF₄N₂O₂
MW	308.63
InChIKey	OMKFFEXYOJUWFR-HCKMINDGNA-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	2.92
logP	3.1576
PSA	65.98
MR	60.4552
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-207.84078
PM7_Total_Energy_ev	-4510.24506
PM7_Electronic_Energy_ev	-24039.66338
PM7_Dipole_Debye	5.19229
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.329
PM7_LUMO_Energy_ev	-1.671
PM7_COSMO_Area_square_ang	274.08
PM7_COSMO_Volue_cubic_ang	292.14
PM7_Electron_Affinity_ev	1.671
PM7_Ionization_Energy_ev	10.329
PM7_Energy_Gap_ev	8.658
PM7_Global_Hardness_ev	4.329
PM7_Global_Softness_ev	0.231000231000231
PM7_Chemical_Potential_ev	-6
PM7_Electronigativity_ev	6
PM7_Back_Donation_Energy_ev	-1.08225
PM7_Electrophilicity_ev	4.158004158004158
OPENEYE_Name	(5-chloro-4-fluoro-2-hydroxy-phenyl)-[3-(trifluoromethyl)-1~{H}-pyrazol-5-yl]methanone
SMILES	c1c(c(cc(c1Cl)F)O)C(=O)c2cc(n[nH]2)C(F)(F)F
Canonical_SMILES	Oc1cc(F)c(cc1C(=O)c1[nH]nc(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/h17H
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;d3;s3;s4s8;s9;d9;s8s12;d10;s5;s6;s11;s11;s11;s7;s1;s2;s3;s13;s15;/rC:.1808,-1.8281,0;1.3622,-3.4482,0;;1.1805,-1.7228,0;1.7661,-2.5334,0;.3626,-3.5535,0;-.2332,-2.744,0;1.0015,0,0;-.3065,.9518,0;1.5883,-.8097,0;-1.2577,1.2604,0;.5008,1.5426,0;1.3133,.9518,0;2.583,-.7064,0;2.7606,-2.4286,0;-.0412,-4.4684,0;-1.5663,.3092,0;-.9491,2.2116,0;-2.2089,1.5691,0;-1.2277,-2.8488,0;-.112,-1.4228,0;1.6568,-3.8522,0;-.2944,-.4041,0;1.789,1.1056,0;2.9639,-1.9718,0;
Duplicates	CHEMBL5196785_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196785_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196785_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196785_t0.sdf