CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193056_p7 (106501)

Formula C₈H₇Cl₂FN₂O₃

MW 269.06

InChIKey LEIWLFHGOGNSAD-DXMPFREMNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 24

Number_Heavy_Atoms 16

Number_Rings 1

Number_Bonds 24

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.38

logP 1.9619

PSA 86.69

MR 57.3919

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -122.6138

PM7_Total_Energy_ev -3333.41317

PM7_Electronic_Energy_ev -18341.45072

PM7_Dipole_Debye 12.89332

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.205

PM7_LUMO_Energy_ev -2.169

PM7_COSMO_Area_square_ang 240.31

PM7_COSMO_Volue_cubic_ang 259.37

PM7_Electron_Affinity_ev 2.169

PM7_Ionization_Energy_ev 9.205

PM7_Energy_Gap_ev 7.036

PM7_Global_Hardness_ev 3.518

PM7_Global_Softness_ev 0.28425241614553726

PM7_Chemical_Potential_ev -5.687

PM7_Electronigativity_ev 5.687

PM7_Back_Donation_Energy_ev -0.8795

PM7_Electrophilicity_ev 4.596641415577032

OPENEYE_Name (2~{R})-2-(4-amino-3,5-dichloro-6-fluoro-pyridin-1-ium-2-yl)oxypropanoate

SMILES c1(c(c([nH+]c(c1Cl)F)OC(C(=O)[O-])C)Cl)N

Canonical_SMILES OC(=O)[C@H](Oc1[nH+]c(F)c(c(c1Cl)N)Cl)C

InChI 1/C8H7Cl2FN2O3/c1-2(8(14)15)16-7-4(10)5(12)3(9)6(11)13-7/h2H,1H3,(H2,12,13)(H,14,15)/f/h13H,12H2

InChI_3D 1S/C8H7Cl2FN2O3/c1-2(8(14)15)16-7-4(10)5(12)3(9)6(11)13-7/h2H,1H3,(H2,12,13)(H,14,15)/p+1/t2-/m1/s1

AuxInfo 1/1/N:7,8,3,2,1,5,4,6,16,15,14,10,9,11,12,13/E:(14,15)/F:m/E:m/rA:23cCCCCCCCCN+NOO-OFClClHHHHHHH/rB:d1;s1;s2;d3;;;s6s7;d4s5;s1;d6;s6;s4s8;s5;s2;s3;s7;s7;s7;s8;s10;s10;s9;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.7409,4.0001,0;-2.7379,2.9972,0;-1.7379,3.0001,0;0,2.0104,0;0,-1,0;-2.6084,4.4976,0;-.8764,4.5027,0;-1.735,2.0001,0;1.735,2.0001,0;-1.7328,-.0038,0;1.7328,-.0038,0;-2.7394,3.4972,0;-3.2379,2.9957,0;-2.7365,2.4972,0;-1.2379,3.0016,0;.433,-1.25,0;-.433,-1.25,0;0,2.5104,0;

Duplicates ChEBI193056_p7;ChEBI193057_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193056_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193056_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193056_p7.sdf

Formula	C₈H₇Cl₂FN₂O₃
MW	269.06
InChIKey	LEIWLFHGOGNSAD-DXMPFREMNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	24
Number_Heavy_Atoms	16
Number_Rings	1
Number_Bonds	24
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.38
logP	1.9619
PSA	86.69
MR	57.3919
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-122.6138
PM7_Total_Energy_ev	-3333.41317
PM7_Electronic_Energy_ev	-18341.45072
PM7_Dipole_Debye	12.89332
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.205
PM7_LUMO_Energy_ev	-2.169
PM7_COSMO_Area_square_ang	240.31
PM7_COSMO_Volue_cubic_ang	259.37
PM7_Electron_Affinity_ev	2.169
PM7_Ionization_Energy_ev	9.205
PM7_Energy_Gap_ev	7.036
PM7_Global_Hardness_ev	3.518
PM7_Global_Softness_ev	0.28425241614553726
PM7_Chemical_Potential_ev	-5.687
PM7_Electronigativity_ev	5.687
PM7_Back_Donation_Energy_ev	-0.8795
PM7_Electrophilicity_ev	4.596641415577032
OPENEYE_Name	(2~{R})-2-(4-amino-3,5-dichloro-6-fluoro-pyridin-1-ium-2-yl)oxypropanoate
SMILES	c1(c(c([nH+]c(c1Cl)F)OC(C(=O)[O-])C)Cl)N
Canonical_SMILES	OC(=O)[C@H](Oc1[nH+]c(F)c(c(c1Cl)N)Cl)C
InChI	1/C8H7Cl2FN2O3/c1-2(8(14)15)16-7-4(10)5(12)3(9)6(11)13-7/h2H,1H3,(H2,12,13)(H,14,15)/f/h13H,12H2
InChI_3D	1S/C8H7Cl2FN2O3/c1-2(8(14)15)16-7-4(10)5(12)3(9)6(11)13-7/h2H,1H3,(H2,12,13)(H,14,15)/p+1/t2-/m1/s1
AuxInfo	1/1/N:7,8,3,2,1,5,4,6,16,15,14,10,9,11,12,13/E:(14,15)/F:m/E:m/rA:23cCCCCCCCCN+NOO-OFClClHHHHHHH/rB:d1;s1;s2;d3;;;s6s7;d4s5;s1;d6;s6;s4s8;s5;s2;s3;s7;s7;s7;s8;s10;s10;s9;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-1.7409,4.0001,0;-2.7379,2.9972,0;-1.7379,3.0001,0;0,2.0104,0;0,-1,0;-2.6084,4.4976,0;-.8764,4.5027,0;-1.735,2.0001,0;1.735,2.0001,0;-1.7328,-.0038,0;1.7328,-.0038,0;-2.7394,3.4972,0;-3.2379,2.9957,0;-2.7365,2.4972,0;-1.2379,3.0016,0;.433,-1.25,0;-.433,-1.25,0;0,2.5104,0;
Duplicates	ChEBI193056_p7;ChEBI193057_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193056_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193056_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193056_p7.sdf