CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101267_t1 (1348)

Formula C₁₃H₁₁N₅O₂

MW 269.26

InChIKey PBQPFDUPIKHREY-GIOXDHAXNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 33

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 0.7

logP 1.4555

PSA 106.78

MR 73.3371

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 30.40618

PM7_Total_Energy_ev -3265.29133

PM7_Electronic_Energy_ev -20690.95423

PM7_Dipole_Debye 3.87646

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.2

PM7_LUMO_Energy_ev -1.244

PM7_COSMO_Area_square_ang 284.74

PM7_COSMO_Volue_cubic_ang 297.17

PM7_Electron_Affinity_ev 1.244

PM7_Ionization_Energy_ev 9.2

PM7_Energy_Gap_ev 7.956

PM7_Global_Hardness_ev 3.978

PM7_Global_Softness_ev 0.2513826043237808

PM7_Chemical_Potential_ev -5.222

PM7_Electronigativity_ev 5.222

PM7_Back_Donation_Energy_ev -0.9945

PM7_Electrophilicity_ev 3.4275118149824033

OPENEYE_Name 2-amino-6-(phenoxymethyl)-3~{H}-pteridin-4-one

SMILES c1ccc(cc1)OCc2cnc3c(n2)c(=O)[nH]c(n3)N

Canonical_SMILES Nc1nc2ncc(nc2c(=O)[nH]1)COc1ccccc1

InChI 1/C13H11N5O2/c14-13-17-11-10(12(19)18-13)16-8(6-15-11)7-20-9-4-2-1-3-5-9/h1-6H,7H2,(H3,14,15,17,18,19)/f/h18H,14H2

InChI_3D 1S/C13H11N5O2/c14-13-17-11-10(12(19)18-13)16-8(6-15-11)7-20-9-4-2-1-3-5-9/h1-6H,7H2,(H3,14,15,17,18,19)

AuxInfo 1/1/N:1,2,3,4,5,6,13,9,8,7,10,11,12,18,14,15,16,17,19,20/E:(2,3)(4,5)/F:m/E:m/rA:31nCCCCCCCCCCCCCNNNNNOOHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d4s5;d6;s7;s7;;s9;s6d10;d7s9;s10d12;s11s12;s12;d11;s8s13;s1;s2;s3;s4;s5;s6;s13;s13;s17;s18;s18;/rC:-4.3398,.499,0;-3.476,1.0028,0;-4.3413,-.501,0;-2.6047,.5014,0;-3.4701,-1.0024,0;0,1.0057,0;1.7371,0,0;-2.5974,-.5037,0;;1.7358,1.0057,0;2.6038,-.4989,0;3.4735,1.0079,0;-.8653,-.5012,0;.8679,1.5135,0;.8679,-.4978,0;2.6012,1.5124,0;3.4748,.0022,0;4.3394,1.5081,0;2.6037,-1.4989,0;-1.7306,-1.0025,0;-4.7732,.7484,0;-3.4774,1.5028,0;-4.7743,-.751,0;-2.1728,.7533,0;-3.4709,-1.5024,0;-.4337,1.2544,0;-.6147,-.9339,0;-1.1159,-.0686,0;3.9078,-.2479,0;4.3393,2.0081,0;4.7725,1.2582,0;

Duplicates CHEMBL101267_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101267_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101267_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101267_t1.sdf

Formula	C₁₃H₁₁N₅O₂
MW	269.26
InChIKey	PBQPFDUPIKHREY-GIOXDHAXNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	33
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	0.7
logP	1.4555
PSA	106.78
MR	73.3371
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	30.40618
PM7_Total_Energy_ev	-3265.29133
PM7_Electronic_Energy_ev	-20690.95423
PM7_Dipole_Debye	3.87646
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.2
PM7_LUMO_Energy_ev	-1.244
PM7_COSMO_Area_square_ang	284.74
PM7_COSMO_Volue_cubic_ang	297.17
PM7_Electron_Affinity_ev	1.244
PM7_Ionization_Energy_ev	9.2
PM7_Energy_Gap_ev	7.956
PM7_Global_Hardness_ev	3.978
PM7_Global_Softness_ev	0.2513826043237808
PM7_Chemical_Potential_ev	-5.222
PM7_Electronigativity_ev	5.222
PM7_Back_Donation_Energy_ev	-0.9945
PM7_Electrophilicity_ev	3.4275118149824033
OPENEYE_Name	2-amino-6-(phenoxymethyl)-3~{H}-pteridin-4-one
SMILES	c1ccc(cc1)OCc2cnc3c(n2)c(=O)[nH]c(n3)N
Canonical_SMILES	Nc1nc2ncc(nc2c(=O)[nH]1)COc1ccccc1
InChI	1/C13H11N5O2/c14-13-17-11-10(12(19)18-13)16-8(6-15-11)7-20-9-4-2-1-3-5-9/h1-6H,7H2,(H3,14,15,17,18,19)/f/h18H,14H2
InChI_3D	1S/C13H11N5O2/c14-13-17-11-10(12(19)18-13)16-8(6-15-11)7-20-9-4-2-1-3-5-9/h1-6H,7H2,(H3,14,15,17,18,19)
AuxInfo	1/1/N:1,2,3,4,5,6,13,9,8,7,10,11,12,18,14,15,16,17,19,20/E:(2,3)(4,5)/F:m/E:m/rA:31nCCCCCCCCCCCCCNNNNNOOHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d4s5;d6;s7;s7;;s9;s6d10;d7s9;s10d12;s11s12;s12;d11;s8s13;s1;s2;s3;s4;s5;s6;s13;s13;s17;s18;s18;/rC:-4.3398,.499,0;-3.476,1.0028,0;-4.3413,-.501,0;-2.6047,.5014,0;-3.4701,-1.0024,0;0,1.0057,0;1.7371,0,0;-2.5974,-.5037,0;;1.7358,1.0057,0;2.6038,-.4989,0;3.4735,1.0079,0;-.8653,-.5012,0;.8679,1.5135,0;.8679,-.4978,0;2.6012,1.5124,0;3.4748,.0022,0;4.3394,1.5081,0;2.6037,-1.4989,0;-1.7306,-1.0025,0;-4.7732,.7484,0;-3.4774,1.5028,0;-4.7743,-.751,0;-2.1728,.7533,0;-3.4709,-1.5024,0;-.4337,1.2544,0;-.6147,-.9339,0;-1.1159,-.0686,0;3.9078,-.2479,0;4.3393,2.0081,0;4.7725,1.2582,0;
Duplicates	CHEMBL101267_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101267_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101267_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101267_t1.sdf