CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101565_s0_t1 (1656)

Formula C₁₂H₁₃N₅O

MW 243.27

InChIKey GCCPWDPPTDJJNJ-UFBSZLCFNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 18

Number_Rings 3

Number_Bonds 33

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 6

HB_Donor 4

HB_Acceptor 1

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.1

logP 1.788

PSA 95.83

MR 76.1165

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 37.981

PM7_Total_Energy_ev -2874.98159

PM7_Electronic_Energy_ev -18846.65495

PM7_Dipole_Debye 3.10886

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.118

PM7_LUMO_Energy_ev -0.009

PM7_COSMO_Area_square_ang 260.28

PM7_COSMO_Volue_cubic_ang 277.34

PM7_Electron_Affinity_ev 0.009

PM7_Ionization_Energy_ev 7.118

PM7_Energy_Gap_ev 7.109

PM7_Global_Hardness_ev 3.5545

PM7_Global_Softness_ev 0.2813335208890139

PM7_Chemical_Potential_ev -3.5635

PM7_Electronigativity_ev 3.5635

PM7_Back_Donation_Energy_ev -0.888625

PM7_Electrophilicity_ev 1.786261394007596

OPENEYE_Name (6~{R})-2-amino-6-phenyl-5,6,7,8-tetrahydro-3~{H}-pteridin-4-one

SMILES c1ccc(cc1)C2CNc3c(c(=O)[nH]c(n3)N)N2

Canonical_SMILES Nc1nc2NC[C@H](Nc2c(=O)[nH]1)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/h14,17H,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;s9s10;s7s12;s8s11;s10;d9;s1;s2;s3;s4;s5;s11;s11;s12;s14;s15;s16;s17;s17;/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;3.9078,-.2479,0;.8677,-.9978,0;.8679,2.0135,0;4.3393,2.0081,0;4.7725,1.2583,0;

Duplicates CHEMBL101565_s0_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101565_s0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101565_s0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101565_s0_t1.sdf

Formula	C₁₂H₁₃N₅O
MW	243.27
InChIKey	GCCPWDPPTDJJNJ-UFBSZLCFNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	18
Number_Rings	3
Number_Bonds	33
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	6
HB_Donor	4
HB_Acceptor	1
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.1
logP	1.788
PSA	95.83
MR	76.1165
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	37.981
PM7_Total_Energy_ev	-2874.98159
PM7_Electronic_Energy_ev	-18846.65495
PM7_Dipole_Debye	3.10886
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.118
PM7_LUMO_Energy_ev	-0.009
PM7_COSMO_Area_square_ang	260.28
PM7_COSMO_Volue_cubic_ang	277.34
PM7_Electron_Affinity_ev	0.009
PM7_Ionization_Energy_ev	7.118
PM7_Energy_Gap_ev	7.109
PM7_Global_Hardness_ev	3.5545
PM7_Global_Softness_ev	0.2813335208890139
PM7_Chemical_Potential_ev	-3.5635
PM7_Electronigativity_ev	3.5635
PM7_Back_Donation_Energy_ev	-0.888625
PM7_Electrophilicity_ev	1.786261394007596
OPENEYE_Name	(6~{R})-2-amino-6-phenyl-5,6,7,8-tetrahydro-3~{H}-pteridin-4-one
SMILES	c1ccc(cc1)C2CNc3c(c(=O)[nH]c(n3)N)N2
Canonical_SMILES	Nc1nc2NC[C@H](Nc2c(=O)[nH]1)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/h14,17H,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;s9s10;s7s12;s8s11;s10;d9;s1;s2;s3;s4;s5;s11;s11;s12;s14;s15;s16;s17;s17;/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;3.9078,-.2479,0;.8677,-.9978,0;.8679,2.0135,0;4.3393,2.0081,0;4.7725,1.2583,0;
Duplicates	CHEMBL101565_s0_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101565_s0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101565_s0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101565_s0_t1.sdf