CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194589 (107761)

Formula C₄H₃ClFN₃

MW 147.54

InChIKey SLQAJWTZUXJPNY-IAUQMDSZNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 12

Number_Heavy_Atoms 9

Number_Rings 1

Number_Bonds 12

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.64

logP 1.4325

PSA 51.8

MR 31.4044

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -5.70283

PM7_Total_Energy_ev -1822.32609

PM7_Electronic_Energy_ev -7115.93272

PM7_Dipole_Debye 3.65024

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.038

PM7_LUMO_Energy_ev -1.087

PM7_COSMO_Area_square_ang 152.05

PM7_COSMO_Volue_cubic_ang 143.85

PM7_Electron_Affinity_ev 1.087

PM7_Ionization_Energy_ev 10.038

PM7_Energy_Gap_ev 8.951

PM7_Global_Hardness_ev 4.4755

PM7_Global_Softness_ev 0.22343872193051056

PM7_Chemical_Potential_ev -5.5625

PM7_Electronigativity_ev 5.5625

PM7_Back_Donation_Energy_ev -1.118875

PM7_Electrophilicity_ev 3.456754133616356

OPENEYE_Name 2-chloro-5-fluoro-pyrimidin-4-amine

SMILES c1c(c(nc(n1)Cl)N)F

Canonical_SMILES Clc1ncc(c(n1)N)F

InChI 1/C4H3ClFN3/c5-4-8-1-2(6)3(7)9-4/h1H,(H2,7,8,9)/f/h7H2

InChI_3D 1S/C4H3ClFN3/c5-4-8-1-2(6)3(7)9-4/h1H,(H2,7,8,9)

AuxInfo 1/1/N:1,2,3,4,9,8,7,5,6/F:m/rA:12nCCCCNNNFClHHH/rB:d1;s2;;s1d4;d3s4;s3;s2;s4;s1;s7;s7;/rC:0,1.0051,0;;.8674,-.4976,0;1.7348,1.0051,0;.8674,1.5126,0;1.7348,0,0;.8674,-1.4976,0;-.8653,-.5012,0;2.6023,1.5026,0;-.4337,1.2538,0;1.3004,-1.7476,0;.4344,-1.7476,0;

Duplicates ChEBI194589

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194589.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194589.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194589.sdf

Formula	C₄H₃ClFN₃
MW	147.54
InChIKey	SLQAJWTZUXJPNY-IAUQMDSZNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	12
Number_Heavy_Atoms	9
Number_Rings	1
Number_Bonds	12
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.64
logP	1.4325
PSA	51.8
MR	31.4044
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-5.70283
PM7_Total_Energy_ev	-1822.32609
PM7_Electronic_Energy_ev	-7115.93272
PM7_Dipole_Debye	3.65024
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.038
PM7_LUMO_Energy_ev	-1.087
PM7_COSMO_Area_square_ang	152.05
PM7_COSMO_Volue_cubic_ang	143.85
PM7_Electron_Affinity_ev	1.087
PM7_Ionization_Energy_ev	10.038
PM7_Energy_Gap_ev	8.951
PM7_Global_Hardness_ev	4.4755
PM7_Global_Softness_ev	0.22343872193051056
PM7_Chemical_Potential_ev	-5.5625
PM7_Electronigativity_ev	5.5625
PM7_Back_Donation_Energy_ev	-1.118875
PM7_Electrophilicity_ev	3.456754133616356
OPENEYE_Name	2-chloro-5-fluoro-pyrimidin-4-amine
SMILES	c1c(c(nc(n1)Cl)N)F
Canonical_SMILES	Clc1ncc(c(n1)N)F
InChI	1/C4H3ClFN3/c5-4-8-1-2(6)3(7)9-4/h1H,(H2,7,8,9)/f/h7H2
InChI_3D	1S/C4H3ClFN3/c5-4-8-1-2(6)3(7)9-4/h1H,(H2,7,8,9)
AuxInfo	1/1/N:1,2,3,4,9,8,7,5,6/F:m/rA:12nCCCCNNNFClHHH/rB:d1;s2;;s1d4;d3s4;s3;s2;s4;s1;s7;s7;/rC:0,1.0051,0;;.8674,-.4976,0;1.7348,1.0051,0;.8674,1.5126,0;1.7348,0,0;.8674,-1.4976,0;-.8653,-.5012,0;2.6023,1.5026,0;-.4337,1.2538,0;1.3004,-1.7476,0;.4344,-1.7476,0;
Duplicates	ChEBI194589
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194589.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194589.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194589.sdf