CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03520_t1 (3800)

Formula C₅H₂ClFN₄

MW 172.55

InChIKey UNRIYCIDCQDGQE-FZOZFQFYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 13

Number_Heavy_Atoms 11

Number_Rings 2

Number_Bonds 14

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.43

logP 1.1454

PSA 54.46

MR 36.6517

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 42.22401

PM7_Total_Energy_ev -2116.57391

PM7_Electronic_Energy_ev -9180.47088

PM7_Dipole_Debye 6.98237

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.519

PM7_LUMO_Energy_ev -1.752

PM7_COSMO_Area_square_ang 164.88

PM7_COSMO_Volue_cubic_ang 160.78

PM7_Electron_Affinity_ev 1.752

PM7_Ionization_Energy_ev 10.519

PM7_Energy_Gap_ev 8.767

PM7_Global_Hardness_ev 4.3835

PM7_Global_Softness_ev 0.22812820805292575

PM7_Chemical_Potential_ev -6.1355

PM7_Electronigativity_ev 6.1355

PM7_Back_Donation_Energy_ev -1.095875

PM7_Electrophilicity_ev 4.293870223565644

OPENEYE_Name 6-chloro-2-fluoro-7~{H}-purine

SMILES c1[nH]c2c(n1)nc(nc2Cl)F

Canonical_SMILES Fc1nc(Cl)c2c(n1)nc[nH]2

InChI 1/C5H2ClFN4/c6-3-2-4(9-1-8-2)11-5(7)10-3/h1H,(H,8,9,10,11)/f/h8H

InChI_3D 1S/C5H2ClFN4/c6-3-2-4(9-1-8-2)11-5(7)10-3/h1H,(H,8,9,10,11)

AuxInfo 1/1/N:1,2,4,3,5,11,10,6,9,8,7/F:m/rA:13nCCCCCNNNNFClHH/rB:;d2;s2;;s1s2;s3d5;d4s5;d1s3;s5;s4;s1;s6;/rC:2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;-.868,-1.5137,0;1.8258,-.1969,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-1.8263,0;-1.7333,-2.0149,0;0,1,0;2.9178,-1.0115,0;1.9803,.2786,0;

Duplicates DB03520_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03520_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03520_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03520_t1.sdf

Formula	C₅H₂ClFN₄
MW	172.55
InChIKey	UNRIYCIDCQDGQE-FZOZFQFYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	13
Number_Heavy_Atoms	11
Number_Rings	2
Number_Bonds	14
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.43
logP	1.1454
PSA	54.46
MR	36.6517
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	42.22401
PM7_Total_Energy_ev	-2116.57391
PM7_Electronic_Energy_ev	-9180.47088
PM7_Dipole_Debye	6.98237
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.519
PM7_LUMO_Energy_ev	-1.752
PM7_COSMO_Area_square_ang	164.88
PM7_COSMO_Volue_cubic_ang	160.78
PM7_Electron_Affinity_ev	1.752
PM7_Ionization_Energy_ev	10.519
PM7_Energy_Gap_ev	8.767
PM7_Global_Hardness_ev	4.3835
PM7_Global_Softness_ev	0.22812820805292575
PM7_Chemical_Potential_ev	-6.1355
PM7_Electronigativity_ev	6.1355
PM7_Back_Donation_Energy_ev	-1.095875
PM7_Electrophilicity_ev	4.293870223565644
OPENEYE_Name	6-chloro-2-fluoro-7~{H}-purine
SMILES	c1[nH]c2c(n1)nc(nc2Cl)F
Canonical_SMILES	Fc1nc(Cl)c2c(n1)nc[nH]2
InChI	1/C5H2ClFN4/c6-3-2-4(9-1-8-2)11-5(7)10-3/h1H,(H,8,9,10,11)/f/h8H
InChI_3D	1S/C5H2ClFN4/c6-3-2-4(9-1-8-2)11-5(7)10-3/h1H,(H,8,9,10,11)
AuxInfo	1/1/N:1,2,4,3,5,11,10,6,9,8,7/F:m/rA:13nCCCCCNNNNFClHH/rB:;d2;s2;;s1s2;s3d5;d4s5;d1s3;s5;s4;s1;s6;/rC:2.4178,-1.0115,0;.868,-.5079,0;.868,-1.515,0;;-.868,-1.5137,0;1.8258,-.1969,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-1.8263,0;-1.7333,-2.0149,0;0,1,0;2.9178,-1.0115,0;1.9803,.2786,0;
Duplicates	DB03520_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03520_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03520_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03520_t1.sdf