CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190316_p7 (2532516)

Formula C₁₅H₉ClF₃N₂O

MW 325.7

InChIKey YNFOOKFZOMSVBM-DXFWODAINA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 31

Number_Heavy_Atoms 22

Number_Rings 3

Number_Bonds 33

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.79

logP 3.1286

PSA 37.27

MR 77.6637

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 56.31855

PM7_Total_Energy_ev -4287.42956

PM7_Electronic_Energy_ev -26071.66595

PM7_Dipole_Debye 5.72609

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -13.193

PM7_LUMO_Energy_ev -5.992

PM7_COSMO_Area_square_ang 307.69

PM7_COSMO_Volue_cubic_ang 336.6

PM7_Electron_Affinity_ev 5.992

PM7_Ionization_Energy_ev 13.193

PM7_Energy_Gap_ev 7.201

PM7_Global_Hardness_ev 3.6005

PM7_Global_Softness_ev 0.2777392028884877

PM7_Chemical_Potential_ev -9.5925

PM7_Electronigativity_ev 9.5925

PM7_Back_Donation_Energy_ev -0.900125

PM7_Electrophilicity_ev 12.778233057908624

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

SMILES c1ccc(cc1)C=C2C(=O)N3C=C(C=C(C3=[NH+]2)Cl)C(F)(F)F

Canonical_SMILES Clc1cc(cn2c1[nH]/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/p+1/fC15H9ClF3N2O/h20H/q+1

InChI_3D 1S/C15H9ClF3N2O/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/h1-8,20H/b12-6-

AuxInfo 1/1/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)/F:m/E:m/rA:31nCCCCCCCCCCCCCCCN+NOFFFClHHHHHHHHH/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;s16;/rC:5.7908,2.1036,0;4.7908,2.1065,0;6.2934,1.2391,0;4.2883,1.2359,0;5.7909,.3685,0;4.7857,.3625,0;;.868,-1.5037,0;0,-1.0058,0;.868,.5079,0;3.2858,-.5036,0;1.736,0,0;2.6938,-1.3184,0;4.2858,-.5035,0;-.8653,-1.507,0;2.6938,.311,0;1.736,-1.0071,0;3.0028,-2.2695,0;-.3641,-2.3723,0;-1.3665,-.6417,0;-1.7306,-2.0082,0;.868,1.5079,0;6.0408,2.5367,0;4.5414,2.5398,0;6.7934,1.2398,0;3.7883,1.2374,0;6.0422,-.0638,0;-.4337,.2487,0;.8677,-2.0037,0;4.5358,-.9365,0;2.8483,.7865,0;

Duplicates CHEMBL5190316_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190316_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190316_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190316_p7.sdf

Formula	C₁₅H₉ClF₃N₂O
MW	325.7
InChIKey	YNFOOKFZOMSVBM-DXFWODAINA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	31
Number_Heavy_Atoms	22
Number_Rings	3
Number_Bonds	33
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.79
logP	3.1286
PSA	37.27
MR	77.6637
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	56.31855
PM7_Total_Energy_ev	-4287.42956
PM7_Electronic_Energy_ev	-26071.66595
PM7_Dipole_Debye	5.72609
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-13.193
PM7_LUMO_Energy_ev	-5.992
PM7_COSMO_Area_square_ang	307.69
PM7_COSMO_Volue_cubic_ang	336.6
PM7_Electron_Affinity_ev	5.992
PM7_Ionization_Energy_ev	13.193
PM7_Energy_Gap_ev	7.201
PM7_Global_Hardness_ev	3.6005
PM7_Global_Softness_ev	0.2777392028884877
PM7_Chemical_Potential_ev	-9.5925
PM7_Electronigativity_ev	9.5925
PM7_Back_Donation_Energy_ev	-0.900125
PM7_Electrophilicity_ev	12.778233057908624
OPENEYE_Name	(2~{Z})-2-benzylidene-8-chloro-6-(trifluoromethyl)imidazo[1,2-a]pyridin-1-ium-3-one
SMILES	c1ccc(cc1)C=C2C(=O)N3C=C(C=C(C3=[NH+]2)Cl)C(F)(F)F
Canonical_SMILES	Clc1cc(cn2c1[nH]/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/p+1/fC15H9ClF3N2O/h20H/q+1
InChI_3D	1S/C15H9ClF3N2O/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/h1-8,20H/b12-6-
AuxInfo	1/1/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)/F:m/E:m/rA:31nCCCCCCCCCCCCCCCN+NOFFFClHHHHHHHHH/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;s16;/rC:5.7908,2.1036,0;4.7908,2.1065,0;6.2934,1.2391,0;4.2883,1.2359,0;5.7909,.3685,0;4.7857,.3625,0;;.868,-1.5037,0;0,-1.0058,0;.868,.5079,0;3.2858,-.5036,0;1.736,0,0;2.6938,-1.3184,0;4.2858,-.5035,0;-.8653,-1.507,0;2.6938,.311,0;1.736,-1.0071,0;3.0028,-2.2695,0;-.3641,-2.3723,0;-1.3665,-.6417,0;-1.7306,-2.0082,0;.868,1.5079,0;6.0408,2.5367,0;4.5414,2.5398,0;6.7934,1.2398,0;3.7883,1.2374,0;6.0422,-.0638,0;-.4337,.2487,0;.8677,-2.0037,0;4.5358,-.9365,0;2.8483,.7865,0;
Duplicates	CHEMBL5190316_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190316_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190316_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190316_p7.sdf