CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101495_t1 (1583)

Formula C₁₃H₁₃N₅O₂

MW 271.28

InChIKey CEVLENUPGOKMCS-IIHMCZSLNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 35

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -0.31

logP 1.2086

PSA 104.11

MR 81.4393

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 2.3078

PM7_Total_Energy_ev -3293.10449

PM7_Electronic_Energy_ev -22730.15927

PM7_Dipole_Debye 5.04686

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.725

PM7_LUMO_Energy_ev -0.193

PM7_COSMO_Area_square_ang 273.53

PM7_COSMO_Volue_cubic_ang 301.72

PM7_Electron_Affinity_ev 0.193

PM7_Ionization_Energy_ev 7.725

PM7_Energy_Gap_ev 7.532

PM7_Global_Hardness_ev 3.766

PM7_Global_Softness_ev 0.2655337227827934

PM7_Chemical_Potential_ev -3.959

PM7_Electronigativity_ev 3.959

PM7_Back_Donation_Energy_ev -0.9415

PM7_Electrophilicity_ev 2.080945432819968

OPENEYE_Name 2-amino-5-benzoyl-3,6,7,8-tetrahydropteridin-4-one

SMILES c1ccc(cc1)C(=O)N2c3c(nc([nH]c3=O)N)NCC2

Canonical_SMILES O=C(N1CCNc2c1c(=O)[nH]c(n2)N)c1ccccc1

InChI 1/C13H13N5O2/c14-13-16-10-9(11(19)17-13)18(7-6-15-10)12(20)8-4-2-1-3-5-8/h1-5H,6-7H2,(H4,14,15,16,17,19)/f/h15,17H,14H2

InChI_3D 1S/C13H13N5O2/c14-13-16-10-9(11(19)17-13)18(7-6-15-10)12(20)8-4-2-1-3-5-8/h1-5H,6-7H2,(H4,14,15,16,17,19)

AuxInfo 1/1/N:1,2,3,4,5,12,13,6,7,8,9,11,10,18,16,14,15,17,20,19/E:(2,3)(4,5)/F:m/E:m/rA:33nCCCCCCCCCCCCCNNNNNOOHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;s7;;s6;;s12;s8d10;s9s10;s8s12;s7s11s13;s10;d11;d9;s1;s2;s3;s4;s5;s12;s12;s13;s13;s15;s16;s18;s18;/rC:-2.3896,-3.3769,0;-2.3922,-2.3769,0;-1.5252,-3.8798,0;-1.5215,-1.8746,0;-.6545,-3.3774,0;-.6482,-2.3723,0;1.7371,0,0;1.7358,1.0057,0;2.6038,-.4989,0;3.4735,1.0079,0;.8676,-1.4978,0;0,1.0057,0;;2.6012,1.5124,0;3.4748,.0022,0;.8679,1.5135,0;.8679,-.4978,0;4.3394,1.5081,0;1.7334,-1.9981,0;2.6037,-1.4989,0;-2.8227,-3.6268,0;-2.8255,-2.1274,0;-1.5261,-4.3798,0;-1.5228,-1.3746,0;-.2223,-3.6289,0;-.4922,.9179,0;-.1728,1.4749,0;-.1701,-.4702,0;-.4925,.0864,0;3.9078,-.2479,0;.8679,2.0135,0;4.3393,2.0081,0;4.7725,1.2583,0;

Duplicates CHEMBL101495_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101495_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101495_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101495_t1.sdf

Formula	C₁₃H₁₃N₅O₂
MW	271.28
InChIKey	CEVLENUPGOKMCS-IIHMCZSLNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	35
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-0.31
logP	1.2086
PSA	104.11
MR	81.4393
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	2.3078
PM7_Total_Energy_ev	-3293.10449
PM7_Electronic_Energy_ev	-22730.15927
PM7_Dipole_Debye	5.04686
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.725
PM7_LUMO_Energy_ev	-0.193
PM7_COSMO_Area_square_ang	273.53
PM7_COSMO_Volue_cubic_ang	301.72
PM7_Electron_Affinity_ev	0.193
PM7_Ionization_Energy_ev	7.725
PM7_Energy_Gap_ev	7.532
PM7_Global_Hardness_ev	3.766
PM7_Global_Softness_ev	0.2655337227827934
PM7_Chemical_Potential_ev	-3.959
PM7_Electronigativity_ev	3.959
PM7_Back_Donation_Energy_ev	-0.9415
PM7_Electrophilicity_ev	2.080945432819968
OPENEYE_Name	2-amino-5-benzoyl-3,6,7,8-tetrahydropteridin-4-one
SMILES	c1ccc(cc1)C(=O)N2c3c(nc([nH]c3=O)N)NCC2
Canonical_SMILES	O=C(N1CCNc2c1c(=O)[nH]c(n2)N)c1ccccc1
InChI	1/C13H13N5O2/c14-13-16-10-9(11(19)17-13)18(7-6-15-10)12(20)8-4-2-1-3-5-8/h1-5H,6-7H2,(H4,14,15,16,17,19)/f/h15,17H,14H2
InChI_3D	1S/C13H13N5O2/c14-13-16-10-9(11(19)17-13)18(7-6-15-10)12(20)8-4-2-1-3-5-8/h1-5H,6-7H2,(H4,14,15,16,17,19)
AuxInfo	1/1/N:1,2,3,4,5,12,13,6,7,8,9,11,10,18,16,14,15,17,20,19/E:(2,3)(4,5)/F:m/E:m/rA:33nCCCCCCCCCCCCCNNNNNOOHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;s7;;s6;;s12;s8d10;s9s10;s8s12;s7s11s13;s10;d11;d9;s1;s2;s3;s4;s5;s12;s12;s13;s13;s15;s16;s18;s18;/rC:-2.3896,-3.3769,0;-2.3922,-2.3769,0;-1.5252,-3.8798,0;-1.5215,-1.8746,0;-.6545,-3.3774,0;-.6482,-2.3723,0;1.7371,0,0;1.7358,1.0057,0;2.6038,-.4989,0;3.4735,1.0079,0;.8676,-1.4978,0;0,1.0057,0;;2.6012,1.5124,0;3.4748,.0022,0;.8679,1.5135,0;.8679,-.4978,0;4.3394,1.5081,0;1.7334,-1.9981,0;2.6037,-1.4989,0;-2.8227,-3.6268,0;-2.8255,-2.1274,0;-1.5261,-4.3798,0;-1.5228,-1.3746,0;-.2223,-3.6289,0;-.4922,.9179,0;-.1728,1.4749,0;-.1701,-.4702,0;-.4925,.0864,0;3.9078,-.2479,0;.8679,2.0135,0;4.3393,2.0081,0;4.7725,1.2583,0;
Duplicates	CHEMBL101495_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101495_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101495_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101495_t1.sdf