CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192082_t1 (105765)

Formula C₁₂H₁₀FN₅O

MW 259.24

InChIKey KJBRXNXZODWCMC-VTORVXMGNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 19

Number_Rings 3

Number_Bonds 31

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.54

logP 2.3172

PSA 75.72

MR 67.6774

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 36.54642

PM7_Total_Energy_ev -3298.58

PM7_Electronic_Energy_ev -20250.17649

PM7_Dipole_Debye 7.39671

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.922

PM7_LUMO_Energy_ev -1.23

PM7_COSMO_Area_square_ang 264.28

PM7_COSMO_Volue_cubic_ang 279.92

PM7_Electron_Affinity_ev 1.23

PM7_Ionization_Energy_ev 8.922

PM7_Energy_Gap_ev 7.692

PM7_Global_Hardness_ev 3.846

PM7_Global_Softness_ev 0.26001040041601664

PM7_Chemical_Potential_ev -5.076

PM7_Electronigativity_ev 5.076

PM7_Back_Donation_Energy_ev -0.9615

PM7_Electrophilicity_ev 3.349684867394696

OPENEYE_Name 2-fluoro-~{N}-(3-methoxyphenyl)-7~{H}-purin-6-amine

SMILES c1cc(cc(c1)OC)Nc2c3c(nc(n2)F)nc[nH]3

Canonical_SMILES COc1cccc(c1)Nc1nc(F)nc2c1[nH]cn2

InChI 1/C12H10FN5O/c1-19-8-4-2-3-7(5-8)16-11-9-10(15-6-14-9)17-12(13)18-11/h2-6H,1H3,(H2,14,15,16,17,18)/f/h14,16H

InChI_3D 1S/C12H10FN5O/c1-19-8-4-2-3-7(5-8)16-11-9-10(15-6-14-9)17-12(13)18-11/h2-6H,1H3,(H2,14,15,16,17,18)

AuxInfo 1/1/N:12,1,2,3,4,5,7,8,6,9,10,11,19,13,16,17,14,15,18/F:m/rA:29nCCCCCCCCCCCCNNNNNOFHHHHHHHHHH/rB:d1;s1;;;;s2d4;d3s4;d6;s6;;;s5s6;s9d11;d10s11;d5s9;s7s10;s8s12;s11;s1;s2;s3;s4;s5;s12;s12;s12;s13;s17;/rC:-1.7313,3.0038,0;-.8675,2.5,0;-2.6026,2.5025,0;-1.7373,.9987,0;2.4178,-1.0115,0;.868,-.5079,0;-.866,1.5,0;-2.61,1.4974,0;.868,-1.515,0;;-.868,-1.5137,0;-3.4782,-.0014,0;1.8258,-.1969,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-1.8263,0;0,1,0;-3.4767,.9986,0;-1.7333,-2.0149,0;-1.7299,3.5038,0;-.4341,2.7494,0;-3.0345,2.7544,0;-1.7365,.4987,0;2.9178,-1.0115,0;-2.9782,-.0021,0;-3.9782,-.0007,0;-3.4789,-.5014,0;1.9803,.2786,0;.433,1.25,0;

Duplicates ChEBI192082_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192082_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192082_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192082_t1.sdf

Formula	C₁₂H₁₀FN₅O
MW	259.24
InChIKey	KJBRXNXZODWCMC-VTORVXMGNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	19
Number_Rings	3
Number_Bonds	31
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.54
logP	2.3172
PSA	75.72
MR	67.6774
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	36.54642
PM7_Total_Energy_ev	-3298.58
PM7_Electronic_Energy_ev	-20250.17649
PM7_Dipole_Debye	7.39671
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.922
PM7_LUMO_Energy_ev	-1.23
PM7_COSMO_Area_square_ang	264.28
PM7_COSMO_Volue_cubic_ang	279.92
PM7_Electron_Affinity_ev	1.23
PM7_Ionization_Energy_ev	8.922
PM7_Energy_Gap_ev	7.692
PM7_Global_Hardness_ev	3.846
PM7_Global_Softness_ev	0.26001040041601664
PM7_Chemical_Potential_ev	-5.076
PM7_Electronigativity_ev	5.076
PM7_Back_Donation_Energy_ev	-0.9615
PM7_Electrophilicity_ev	3.349684867394696
OPENEYE_Name	2-fluoro-~{N}-(3-methoxyphenyl)-7~{H}-purin-6-amine
SMILES	c1cc(cc(c1)OC)Nc2c3c(nc(n2)F)nc[nH]3
Canonical_SMILES	COc1cccc(c1)Nc1nc(F)nc2c1[nH]cn2
InChI	1/C12H10FN5O/c1-19-8-4-2-3-7(5-8)16-11-9-10(15-6-14-9)17-12(13)18-11/h2-6H,1H3,(H2,14,15,16,17,18)/f/h14,16H
InChI_3D	1S/C12H10FN5O/c1-19-8-4-2-3-7(5-8)16-11-9-10(15-6-14-9)17-12(13)18-11/h2-6H,1H3,(H2,14,15,16,17,18)
AuxInfo	1/1/N:12,1,2,3,4,5,7,8,6,9,10,11,19,13,16,17,14,15,18/F:m/rA:29nCCCCCCCCCCCCNNNNNOFHHHHHHHHHH/rB:d1;s1;;;;s2d4;d3s4;d6;s6;;;s5s6;s9d11;d10s11;d5s9;s7s10;s8s12;s11;s1;s2;s3;s4;s5;s12;s12;s12;s13;s17;/rC:-1.7313,3.0038,0;-.8675,2.5,0;-2.6026,2.5025,0;-1.7373,.9987,0;2.4178,-1.0115,0;.868,-.5079,0;-.866,1.5,0;-2.61,1.4974,0;.868,-1.515,0;;-.868,-1.5137,0;-3.4782,-.0014,0;1.8258,-.1969,0;0,-2.0116,0;-.868,-.5079,0;1.8258,-1.8263,0;0,1,0;-3.4767,.9986,0;-1.7333,-2.0149,0;-1.7299,3.5038,0;-.4341,2.7494,0;-3.0345,2.7544,0;-1.7365,.4987,0;2.9178,-1.0115,0;-2.9782,-.0021,0;-3.9782,-.0007,0;-3.4789,-.5014,0;1.9803,.2786,0;.433,1.25,0;
Duplicates	ChEBI192082_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192082_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192082_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192082_t1.sdf