CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190316_p0 (2532515)

Formula C₁₅H₈ClF₃N₂O

MW 324.69

InChIKey YNFOOKFZOMSVBM-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 32

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.79

logP 3.1915

PSA 34.36

MR 78.3785

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -91.34077

PM7_Total_Energy_ev -4280.52487

PM7_Electronic_Energy_ev -25528.93625

PM7_Dipole_Debye 2.37622

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.228

PM7_LUMO_Energy_ev -1.965

PM7_COSMO_Area_square_ang 305.38

PM7_COSMO_Volue_cubic_ang 331.21

PM7_Electron_Affinity_ev 1.965

PM7_Ionization_Energy_ev 9.228

PM7_Energy_Gap_ev 7.263

PM7_Global_Hardness_ev 3.6315

PM7_Global_Softness_ev 0.2753683051080821

PM7_Chemical_Potential_ev -5.5965

PM7_Electronigativity_ev 5.5965

PM7_Back_Donation_Energy_ev -0.907875

PM7_Electrophilicity_ev 4.312379491945477

OPENEYE_Name (2~{Z})-2-benzylidene-8-chloro-6-(trifluoromethyl)imidazo[1,2-a]pyridin-3-one

SMILES c1ccc(cc1)C=C2C(=O)N3C=C(C=C(C3=N2)Cl)C(F)(F)F

Canonical_SMILES Clc1cc(cn2c1=N/C(=Cc1ccccc1)/C2=O)C(F)(F)F

InChI 1/C15H8ClF3N2O/c16-11-7-10(15(17,18)19)8-21-13(11)20-12(14(21)22)6-9-4-2-1-3-5-9/h1-8H

InChI_3D 1S/C15H8ClF3N2O/c16-11-7-10(15(17,18)19)8-21-13(11)20-12(14(21)22)6-9-4-2-1-3-5-9/h1-8H/b12-6-

AuxInfo 1/0/N:1,2,3,4,5,14,7,8,6,9,10,11,12,13,15,22,19,20,21,16,17,18/E:(2,3)(4,5)(17,18,19)/rA:30nCCCCCCCCCCCCCCCNNOFFFClHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s7d8;d7;;s10;s11;s6w11;s9;s11d12;s8s12s13;d13;s15;s15;s15;s10;s1;s2;s3;s4;s5;s7;s8;s14;/rC:5.7912,-2.1047,0;4.7911,-2.1077,0;6.2936,-1.2401,0;4.2885,-1.2372,0;5.791,-.3696,0;4.7858,-.3637,0;;.868,1.5137,0;0,1.0058,0;.868,-.4979,0;3.2858,.5022,0;1.736,-.0013,0;2.6938,1.3168,0;4.2858,.5023,0;-.8675,1.5033,0;2.6938,-.3126,0;1.736,1.0058,0;3.0029,2.2678,0;-1.365,.6358,0;-.37,2.3708,0;-1.735,2.0008,0;.8674,-1.4979,0;6.0412,-2.5377,0;4.5418,-2.5411,0;6.7936,-1.2408,0;3.7885,-1.2387,0;6.0422,.0627,0;-.4327,-.2506,0;.868,2.0137,0;4.5358,.9353,0;

Duplicates CHEMBL5190316_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190316_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190316_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190316_p0.sdf

Formula	C₁₅H₈ClF₃N₂O
MW	324.69
InChIKey	YNFOOKFZOMSVBM-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	32
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.79
logP	3.1915
PSA	34.36
MR	78.3785
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-91.34077
PM7_Total_Energy_ev	-4280.52487
PM7_Electronic_Energy_ev	-25528.93625
PM7_Dipole_Debye	2.37622
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.228
PM7_LUMO_Energy_ev	-1.965
PM7_COSMO_Area_square_ang	305.38
PM7_COSMO_Volue_cubic_ang	331.21
PM7_Electron_Affinity_ev	1.965
PM7_Ionization_Energy_ev	9.228
PM7_Energy_Gap_ev	7.263
PM7_Global_Hardness_ev	3.6315
PM7_Global_Softness_ev	0.2753683051080821
PM7_Chemical_Potential_ev	-5.5965
PM7_Electronigativity_ev	5.5965
PM7_Back_Donation_Energy_ev	-0.907875
PM7_Electrophilicity_ev	4.312379491945477
OPENEYE_Name	(2~{Z})-2-benzylidene-8-chloro-6-(trifluoromethyl)imidazo[1,2-a]pyridin-3-one
SMILES	c1ccc(cc1)C=C2C(=O)N3C=C(C=C(C3=N2)Cl)C(F)(F)F
Canonical_SMILES	Clc1cc(cn2c1=N/C(=Cc1ccccc1)/C2=O)C(F)(F)F
InChI	1/C15H8ClF3N2O/c16-11-7-10(15(17,18)19)8-21-13(11)20-12(14(21)22)6-9-4-2-1-3-5-9/h1-8H
InChI_3D	1S/C15H8ClF3N2O/c16-11-7-10(15(17,18)19)8-21-13(11)20-12(14(21)22)6-9-4-2-1-3-5-9/h1-8H/b12-6-
AuxInfo	1/0/N:1,2,3,4,5,14,7,8,6,9,10,11,12,13,15,22,19,20,21,16,17,18/E:(2,3)(4,5)(17,18,19)/rA:30nCCCCCCCCCCCCCCCNNOFFFClHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;s7d8;d7;;s10;s11;s6w11;s9;s11d12;s8s12s13;d13;s15;s15;s15;s10;s1;s2;s3;s4;s5;s7;s8;s14;/rC:5.7912,-2.1047,0;4.7911,-2.1077,0;6.2936,-1.2401,0;4.2885,-1.2372,0;5.791,-.3696,0;4.7858,-.3637,0;;.868,1.5137,0;0,1.0058,0;.868,-.4979,0;3.2858,.5022,0;1.736,-.0013,0;2.6938,1.3168,0;4.2858,.5023,0;-.8675,1.5033,0;2.6938,-.3126,0;1.736,1.0058,0;3.0029,2.2678,0;-1.365,.6358,0;-.37,2.3708,0;-1.735,2.0008,0;.8674,-1.4979,0;6.0412,-2.5377,0;4.5418,-2.5411,0;6.7936,-1.2408,0;3.7885,-1.2387,0;6.0422,.0627,0;-.4327,-.2506,0;.868,2.0137,0;4.5358,.9353,0;
Duplicates	CHEMBL5190316_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190316_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190316_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190316_p0.sdf