CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI182830 (97781)

Formula C₁₂H₉ClFN₅

MW 277.69

InChIKey NAPNOSFRRMHNBJ-YHSKDTNENA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 19

Number_Rings 3

Number_Bonds 30

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.05

logP 2.8305

PSA 69.62

MR 70.4444

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 41.10461

PM7_Total_Energy_ev -3257.98509

PM7_Electronic_Energy_ev -20523.53294

PM7_Dipole_Debye 3.68888

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.966

PM7_LUMO_Energy_ev -0.917

PM7_COSMO_Area_square_ang 263.14

PM7_COSMO_Volue_cubic_ang 292.53

PM7_Electron_Affinity_ev 0.917

PM7_Ionization_Energy_ev 8.966

PM7_Energy_Gap_ev 8.049

PM7_Global_Hardness_ev 4.0245

PM7_Global_Softness_ev 0.24847807181016277

PM7_Chemical_Potential_ev -4.9415

PM7_Electronigativity_ev 4.9415

PM7_Back_Donation_Energy_ev -1.006125

PM7_Electrophilicity_ev 3.0337212386631878

OPENEYE_Name 9-[(2-chloro-6-fluoro-phenyl)methyl]purin-6-amine

SMILES c1cc(c(c(c1)Cl)Cn2cnc3c2ncnc3N)F

Canonical_SMILES Fc1cccc(c1Cn1cnc2c1ncnc2N)Cl

InChI 1/C12H9ClFN5/c13-8-2-1-3-9(14)7(8)4-19-6-18-10-11(15)16-5-17-12(10)19/h1-3,5-6H,4H2,(H2,15,16,17)/f/h15H2

InChI_3D 1S/C12H9ClFN5/c13-8-2-1-3-9(14)7(8)4-19-6-18-10-11(15)16-5-17-12(10)19/h1-3,5-6H,4H2,(H2,15,16,17)

AuxInfo 1/1/N:1,3,2,12,4,5,6,9,8,7,11,10,19,18,17,14,13,15,16/F:m/rA:28nCCCCCCCCCCCCNNNNNFClHHHHHHHHH/rB:d1;s1;;;;;s2d6;d3s6;d7;s7;s6;d4s10;s4d11;d5s7;s5s10s12;s11;s8;s9;s1;s2;s3;s4;s5;s12;s12;s17;s17;/rC:3.0718,-5.6327,0;3.7366,-4.8857,0;2.0879,-5.4266,0;-.868,-1.5137,0;2.4178,-1.0115,0;2.4437,-3.7284,0;.868,-.5079,0;3.4276,-3.9346,0;1.7689,-4.4734,0;.868,-1.515,0;;2.1348,-2.7774,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;1.8258,-1.8263,0;0,1,0;4.0956,-3.1905,0;.7902,-4.2683,0;3.2284,-6.1076,0;4.226,-4.9882,0;1.7556,-5.8001,0;-1.3007,-1.7643,0;2.9178,-1.0115,0;1.6592,-2.9319,0;2.6103,-2.6229,0;-.433,1.25,0;.433,1.25,0;

Duplicates ChEBI182830

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182830.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182830.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182830.sdf

Formula	C₁₂H₉ClFN₅
MW	277.69
InChIKey	NAPNOSFRRMHNBJ-YHSKDTNENA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	19
Number_Rings	3
Number_Bonds	30
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.05
logP	2.8305
PSA	69.62
MR	70.4444
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	41.10461
PM7_Total_Energy_ev	-3257.98509
PM7_Electronic_Energy_ev	-20523.53294
PM7_Dipole_Debye	3.68888
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.966
PM7_LUMO_Energy_ev	-0.917
PM7_COSMO_Area_square_ang	263.14
PM7_COSMO_Volue_cubic_ang	292.53
PM7_Electron_Affinity_ev	0.917
PM7_Ionization_Energy_ev	8.966
PM7_Energy_Gap_ev	8.049
PM7_Global_Hardness_ev	4.0245
PM7_Global_Softness_ev	0.24847807181016277
PM7_Chemical_Potential_ev	-4.9415
PM7_Electronigativity_ev	4.9415
PM7_Back_Donation_Energy_ev	-1.006125
PM7_Electrophilicity_ev	3.0337212386631878
OPENEYE_Name	9-[(2-chloro-6-fluoro-phenyl)methyl]purin-6-amine
SMILES	c1cc(c(c(c1)Cl)Cn2cnc3c2ncnc3N)F
Canonical_SMILES	Fc1cccc(c1Cn1cnc2c1ncnc2N)Cl
InChI	1/C12H9ClFN5/c13-8-2-1-3-9(14)7(8)4-19-6-18-10-11(15)16-5-17-12(10)19/h1-3,5-6H,4H2,(H2,15,16,17)/f/h15H2
InChI_3D	1S/C12H9ClFN5/c13-8-2-1-3-9(14)7(8)4-19-6-18-10-11(15)16-5-17-12(10)19/h1-3,5-6H,4H2,(H2,15,16,17)
AuxInfo	1/1/N:1,3,2,12,4,5,6,9,8,7,11,10,19,18,17,14,13,15,16/F:m/rA:28nCCCCCCCCCCCCNNNNNFClHHHHHHHHH/rB:d1;s1;;;;;s2d6;d3s6;d7;s7;s6;d4s10;s4d11;d5s7;s5s10s12;s11;s8;s9;s1;s2;s3;s4;s5;s12;s12;s17;s17;/rC:3.0718,-5.6327,0;3.7366,-4.8857,0;2.0879,-5.4266,0;-.868,-1.5137,0;2.4178,-1.0115,0;2.4437,-3.7284,0;.868,-.5079,0;3.4276,-3.9346,0;1.7689,-4.4734,0;.868,-1.515,0;;2.1348,-2.7774,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-.1969,0;1.8258,-1.8263,0;0,1,0;4.0956,-3.1905,0;.7902,-4.2683,0;3.2284,-6.1076,0;4.226,-4.9882,0;1.7556,-5.8001,0;-1.3007,-1.7643,0;2.9178,-1.0115,0;1.6592,-2.9319,0;2.6103,-2.6229,0;-.433,1.25,0;.433,1.25,0;
Duplicates	ChEBI182830
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182830.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182830.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182750-0000182999/ChEBI182830.sdf