CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194526_p0 (107715)

Formula C₁₆H₉ClF₂N₄O₂

MW 362.73

InChIKey OVIZXYUPMXRUSD-QVUQFMIFNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 36

Rotat_Bonds 4

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.04

logP 4.00528

PSA 104.79

MR 86.6956

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -52.1573

PM7_Total_Energy_ev -4618.32834

PM7_Electronic_Energy_ev -31060.38022

PM7_Dipole_Debye 4.24797

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.792

PM7_LUMO_Energy_ev -1.387

PM7_COSMO_Area_square_ang 338.72

PM7_COSMO_Volue_cubic_ang 373.45

PM7_Electron_Affinity_ev 1.387

PM7_Ionization_Energy_ev 8.792

PM7_Energy_Gap_ev 7.405

PM7_Global_Hardness_ev 3.7025

PM7_Global_Softness_ev 0.2700877785280216

PM7_Chemical_Potential_ev -5.0895

PM7_Electronigativity_ev 5.0895

PM7_Back_Donation_Energy_ev -0.925625

PM7_Electrophilicity_ev 3.498043247805537

OPENEYE_Name cyanomethyl 4-amino-3-chloro-5-fluoro-6-(7-fluoro-1~{H}-indol-6-yl)pyridine-2-carboxylate

SMILES C(#N)COC(=O)c1c(c(c(c(n1)c2ccc3cc[nH]c3c2F)F)N)Cl

Canonical_SMILES N#CCOC(=O)c1nc(c(c(c1Cl)N)F)c1ccc2c(c1F)[nH]cc2

InChI 1/C16H9ClF2N4O2/c17-9-12(21)11(19)14(23-15(9)16(24)25-6-4-20)8-2-1-7-3-5-22-13(7)10(8)18/h1-3,5,22H,6H2,(H2,21,23)/f/h21H2

InChI_3D 1S/C16H9ClF2N4O2/c17-9-12(21)11(19)14(23-15(9)16(24)25-6-4-20)8-2-1-7-3-5-22-13(7)10(8)18/h1-3,5,22H,6H2,(H2,21,23)

AuxInfo 1/1/N:2,3,4,1,5,16,6,7,12,10,11,9,8,13,14,15,25,23,24,17,20,19,18,21,22/F:m/rA:34nCCCCCCCCCCCCCCCCNNNNOOFFClHHHHHHHHH/rB:;d2;;d4;s2s4;s3;d6;;d7s8;d9;s9;s7s11;d12;s14;s1;t1;d13s14;s5s8;s9;d15;s15s16;s10;s11;s12;s2;s3;s4;s5;s16;s16;s19;s20;s20;/rC:-5.2079,-.9891,0;.868,-.4978,0;;2.6938,-.3125,0;3.2858,.5023,0;1.736,-.0012,0;0,1.0058,0;1.736,1.0058,0;-1.735,3.0059,0;.868,1.5138,0;-.8675,2.5084,0;-2.6025,2.5084,0;-.8675,1.5032,0;-2.6025,1.5032,0;-3.47,1.0058,0;-4.3404,-.4916,0;-6.0754,-1.4865,0;-1.735,.9955,0;2.6938,1.3169,0;-1.735,4.0059,0;-4.3345,1.5083,0;-3.4729,.0058,0;.868,2.5138,0;-.0022,3.0097,0;-3.4678,3.0097,0;.8677,-.9978,0;-.4327,-.2506,0;2.8483,-.788,0;3.7858,.5023,0;-4.5892,-.0579,0;-4.0917,-.9254,0;2.8483,1.7924,0;-2.168,4.2559,0;-1.302,4.2559,0;

Duplicates ChEBI194526_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194526_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194526_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194526_p0.sdf

Formula	C₁₆H₉ClF₂N₄O₂
MW	362.73
InChIKey	OVIZXYUPMXRUSD-QVUQFMIFNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	36
Rotat_Bonds	4
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.04
logP	4.00528
PSA	104.79
MR	86.6956
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-52.1573
PM7_Total_Energy_ev	-4618.32834
PM7_Electronic_Energy_ev	-31060.38022
PM7_Dipole_Debye	4.24797
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.792
PM7_LUMO_Energy_ev	-1.387
PM7_COSMO_Area_square_ang	338.72
PM7_COSMO_Volue_cubic_ang	373.45
PM7_Electron_Affinity_ev	1.387
PM7_Ionization_Energy_ev	8.792
PM7_Energy_Gap_ev	7.405
PM7_Global_Hardness_ev	3.7025
PM7_Global_Softness_ev	0.2700877785280216
PM7_Chemical_Potential_ev	-5.0895
PM7_Electronigativity_ev	5.0895
PM7_Back_Donation_Energy_ev	-0.925625
PM7_Electrophilicity_ev	3.498043247805537
OPENEYE_Name	cyanomethyl 4-amino-3-chloro-5-fluoro-6-(7-fluoro-1~{H}-indol-6-yl)pyridine-2-carboxylate
SMILES	C(#N)COC(=O)c1c(c(c(c(n1)c2ccc3cc[nH]c3c2F)F)N)Cl
Canonical_SMILES	N#CCOC(=O)c1nc(c(c(c1Cl)N)F)c1ccc2c(c1F)[nH]cc2
InChI	1/C16H9ClF2N4O2/c17-9-12(21)11(19)14(23-15(9)16(24)25-6-4-20)8-2-1-7-3-5-22-13(7)10(8)18/h1-3,5,22H,6H2,(H2,21,23)/f/h21H2
InChI_3D	1S/C16H9ClF2N4O2/c17-9-12(21)11(19)14(23-15(9)16(24)25-6-4-20)8-2-1-7-3-5-22-13(7)10(8)18/h1-3,5,22H,6H2,(H2,21,23)
AuxInfo	1/1/N:2,3,4,1,5,16,6,7,12,10,11,9,8,13,14,15,25,23,24,17,20,19,18,21,22/F:m/rA:34nCCCCCCCCCCCCCCCCNNNNOOFFClHHHHHHHHH/rB:;d2;;d4;s2s4;s3;d6;;d7s8;d9;s9;s7s11;d12;s14;s1;t1;d13s14;s5s8;s9;d15;s15s16;s10;s11;s12;s2;s3;s4;s5;s16;s16;s19;s20;s20;/rC:-5.2079,-.9891,0;.868,-.4978,0;;2.6938,-.3125,0;3.2858,.5023,0;1.736,-.0012,0;0,1.0058,0;1.736,1.0058,0;-1.735,3.0059,0;.868,1.5138,0;-.8675,2.5084,0;-2.6025,2.5084,0;-.8675,1.5032,0;-2.6025,1.5032,0;-3.47,1.0058,0;-4.3404,-.4916,0;-6.0754,-1.4865,0;-1.735,.9955,0;2.6938,1.3169,0;-1.735,4.0059,0;-4.3345,1.5083,0;-3.4729,.0058,0;.868,2.5138,0;-.0022,3.0097,0;-3.4678,3.0097,0;.8677,-.9978,0;-.4327,-.2506,0;2.8483,-.788,0;3.7858,.5023,0;-4.5892,-.0579,0;-4.0917,-.9254,0;2.8483,1.7924,0;-2.168,4.2559,0;-1.302,4.2559,0;
Duplicates	ChEBI194526_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194526_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194526_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194526_p0.sdf