CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194526_p7 (107716)

Formula C₁₆H₁₀ClF₂N₄O₂

MW 363.73

InChIKey OVIZXYUPMXRUSD-IPVUYMJJNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 35

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 37

Rotat_Bonds 4

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.71

logP 3.42438

PSA 106.04

MR 87.5903

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 108.92982

PM7_Total_Energy_ev -4624.60324

PM7_Electronic_Energy_ev -31993.326

PM7_Dipole_Debye 4.12097

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.802

PM7_LUMO_Energy_ev -5.525

PM7_COSMO_Area_square_ang 331.33

PM7_COSMO_Volue_cubic_ang 372.1

PM7_Electron_Affinity_ev 5.525

PM7_Ionization_Energy_ev 11.802

PM7_Energy_Gap_ev 6.277

PM7_Global_Hardness_ev 3.1385

PM7_Global_Softness_ev 0.3186235462800701

PM7_Chemical_Potential_ev -8.6635

PM7_Electronigativity_ev 8.6635

PM7_Back_Donation_Energy_ev -0.784625

PM7_Electrophilicity_ev 11.957341444957782

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

SMILES C(#N)COC(=O)c1c(c(c(c([nH+]1)c2ccc3cc[nH]c3c2F)F)N)Cl

Canonical_SMILES N#CCOC(=O)c1[nH+]c(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)/p+1/fC16H10ClF2N4O2/h23H,21H2/q+1

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)/p+1

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:35nCCCCCCCCCCCCCCCCNN+NNOOFFClHHHHHHHHHH/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;s18;/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;-1.735,.4955,0;

Duplicates ChEBI194526_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194526_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194526_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194526_p7.sdf

Formula	C₁₆H₁₀ClF₂N₄O₂
MW	363.73
InChIKey	OVIZXYUPMXRUSD-IPVUYMJJNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	35
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	37
Rotat_Bonds	4
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.71
logP	3.42438
PSA	106.04
MR	87.5903
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	108.92982
PM7_Total_Energy_ev	-4624.60324
PM7_Electronic_Energy_ev	-31993.326
PM7_Dipole_Debye	4.12097
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.802
PM7_LUMO_Energy_ev	-5.525
PM7_COSMO_Area_square_ang	331.33
PM7_COSMO_Volue_cubic_ang	372.1
PM7_Electron_Affinity_ev	5.525
PM7_Ionization_Energy_ev	11.802
PM7_Energy_Gap_ev	6.277
PM7_Global_Hardness_ev	3.1385
PM7_Global_Softness_ev	0.3186235462800701
PM7_Chemical_Potential_ev	-8.6635
PM7_Electronigativity_ev	8.6635
PM7_Back_Donation_Energy_ev	-0.784625
PM7_Electrophilicity_ev	11.957341444957782
OPENEYE_Name	cyanomethyl 4-amino-3-chloro-5-fluoro-6-(7-fluoro-1~{H}-indol-6-yl)pyridin-1-ium-2-carboxylate
SMILES	C(#N)COC(=O)c1c(c(c(c([nH+]1)c2ccc3cc[nH]c3c2F)F)N)Cl
Canonical_SMILES	N#CCOC(=O)c1[nH+]c(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)/p+1/fC16H10ClF2N4O2/h23H,21H2/q+1
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)/p+1
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:35nCCCCCCCCCCCCCCCCNN+NNOOFFClHHHHHHHHHH/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;s18;/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;-1.735,.4955,0;
Duplicates	ChEBI194526_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194526_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194526_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194526_p7.sdf