CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101565_s0_t0 (1655)

Formula C₁₂H₁₃N₅O

MW 243.27

InChIKey GCCPWDPPTDJJNJ-DIIJCKGRNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 18

Number_Rings 3

Number_Bonds 33

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 6

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.09

logP 2.2003

PSA 96.09

MR 75.3138

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 36.28252

PM7_Total_Energy_ev -2875.05348

PM7_Electronic_Energy_ev -18871.11128

PM7_Dipole_Debye 2.28575

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.614

PM7_LUMO_Energy_ev -0.122

PM7_COSMO_Area_square_ang 259.14

PM7_COSMO_Volue_cubic_ang 275.72

PM7_Electron_Affinity_ev 0.122

PM7_Ionization_Energy_ev 7.614

PM7_Energy_Gap_ev 7.492

PM7_Global_Hardness_ev 3.746

PM7_Global_Softness_ev 0.2669514148424987

PM7_Chemical_Potential_ev -3.868

PM7_Electronigativity_ev 3.868

PM7_Back_Donation_Energy_ev -0.9365

PM7_Electrophilicity_ev 1.9969866524292579

OPENEYE_Name (6~{R})-2-amino-6-phenyl-5,6,7,8-tetrahydropteridin-4-ol

SMILES c1ccc(cc1)C2CNc3c(c(nc(n3)N)O)N2

Canonical_SMILES Nc1nc(O)c2c(n1)NC[C@H](N2)c1ccccc1

InChI 1/C12H13N5O/c13-12-16-10-9(11(18)17-12)15-8(6-14-10)7-4-2-1-3-5-7/h1-5,8,15H,6H2,(H4,13,14,16,17,18)/f/h14,18H,13H2

InChI_3D 1S/C12H13N5O/c13-12-16-10-9(11(18)17-12)15-8(6-14-10)7-4-2-1-3-5-7/h1-5,8,15H,6H2,(H4,13,14,16,17,18)/t8-/m0/s1

AuxInfo 1/1/N:1,2,3,4,5,11,6,12,7,8,9,10,17,16,15,13,14,18/E:(2,3)(4,5)/F:m/E:m/rA:31cCCCCCCCCCCCCNNNNNOHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;s7;;;s6s11;s8d10;d9s10;s7s12;s8s11;s10;s9;s1;s2;s3;s4;s5;s11;s11;s12;s15;s16;s17;s17;s18;/rC:-3.7039,.6495,0;-3.064,1.418,0;-3.3637,-.2909,0;-2.0739,1.2444,0;-2.3736,-.4645,0;-1.7237,.3023,0;1.7371,0,0;1.7358,1.0057,0;2.6038,-.4989,0;3.4735,1.0079,0;0,1.0057,0;;2.6012,1.5124,0;3.4748,.0022,0;.8679,-.4978,0;.8679,1.5135,0;4.3394,1.5081,0;2.6037,-1.4989,0;-4.1964,.7358,0;-3.2362,1.8875,0;-3.6853,-.6738,0;-1.754,1.6287,0;-2.2035,-.9347,0;-.4922,.9179,0;-.1728,1.4749,0;-.1701,-.4702,0;.8677,-.9978,0;.8679,2.0135,0;4.3393,2.0081,0;4.7725,1.2583,0;3.0367,-1.749,0;

Duplicates CHEMBL101565_s0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101565_s0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101565_s0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101565_s0_t0.sdf

Formula	C₁₂H₁₃N₅O
MW	243.27
InChIKey	GCCPWDPPTDJJNJ-DIIJCKGRNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	18
Number_Rings	3
Number_Bonds	33
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	6
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.09
logP	2.2003
PSA	96.09
MR	75.3138
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	36.28252
PM7_Total_Energy_ev	-2875.05348
PM7_Electronic_Energy_ev	-18871.11128
PM7_Dipole_Debye	2.28575
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.614
PM7_LUMO_Energy_ev	-0.122
PM7_COSMO_Area_square_ang	259.14
PM7_COSMO_Volue_cubic_ang	275.72
PM7_Electron_Affinity_ev	0.122
PM7_Ionization_Energy_ev	7.614
PM7_Energy_Gap_ev	7.492
PM7_Global_Hardness_ev	3.746
PM7_Global_Softness_ev	0.2669514148424987
PM7_Chemical_Potential_ev	-3.868
PM7_Electronigativity_ev	3.868
PM7_Back_Donation_Energy_ev	-0.9365
PM7_Electrophilicity_ev	1.9969866524292579
OPENEYE_Name	(6~{R})-2-amino-6-phenyl-5,6,7,8-tetrahydropteridin-4-ol
SMILES	c1ccc(cc1)C2CNc3c(c(nc(n3)N)O)N2
Canonical_SMILES	Nc1nc(O)c2c(n1)NC[C@H](N2)c1ccccc1
InChI	1/C12H13N5O/c13-12-16-10-9(11(18)17-12)15-8(6-14-10)7-4-2-1-3-5-7/h1-5,8,15H,6H2,(H4,13,14,16,17,18)/f/h14,18H,13H2
InChI_3D	1S/C12H13N5O/c13-12-16-10-9(11(18)17-12)15-8(6-14-10)7-4-2-1-3-5-7/h1-5,8,15H,6H2,(H4,13,14,16,17,18)/t8-/m0/s1
AuxInfo	1/1/N:1,2,3,4,5,11,6,12,7,8,9,10,17,16,15,13,14,18/E:(2,3)(4,5)/F:m/E:m/rA:31cCCCCCCCCCCCCNNNNNOHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;s7;;;s6s11;s8d10;d9s10;s7s12;s8s11;s10;s9;s1;s2;s3;s4;s5;s11;s11;s12;s15;s16;s17;s17;s18;/rC:-3.7039,.6495,0;-3.064,1.418,0;-3.3637,-.2909,0;-2.0739,1.2444,0;-2.3736,-.4645,0;-1.7237,.3023,0;1.7371,0,0;1.7358,1.0057,0;2.6038,-.4989,0;3.4735,1.0079,0;0,1.0057,0;;2.6012,1.5124,0;3.4748,.0022,0;.8679,-.4978,0;.8679,1.5135,0;4.3394,1.5081,0;2.6037,-1.4989,0;-4.1964,.7358,0;-3.2362,1.8875,0;-3.6853,-.6738,0;-1.754,1.6287,0;-2.2035,-.9347,0;-.4922,.9179,0;-.1728,1.4749,0;-.1701,-.4702,0;.8677,-.9978,0;.8679,2.0135,0;4.3393,2.0081,0;4.7725,1.2583,0;3.0367,-1.749,0;
Duplicates	CHEMBL101565_s0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101565_s0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101565_s0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101565_s0_t0.sdf