CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101541 (1631)

Formula C₇H₇N₅O₂

MW 193.16

InChIKey XGWIBNWDLMIPNF-HBSCUSQFNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 21

Number_Heavy_Atoms 14

Number_Rings 2

Number_Bonds 22

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -1.33

logP -0.6312

PSA 117.78

MR 48.4859

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -2.55527

PM7_Total_Energy_ev -2474.89573

PM7_Electronic_Energy_ev -13198.89253

PM7_Dipole_Debye 3.24731

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.513

PM7_LUMO_Energy_ev -1.183

PM7_COSMO_Area_square_ang 202.83

PM7_COSMO_Volue_cubic_ang 202.56

PM7_Electron_Affinity_ev 1.183

PM7_Ionization_Energy_ev 9.513

PM7_Energy_Gap_ev 8.33

PM7_Global_Hardness_ev 4.165

PM7_Global_Softness_ev 0.24009603841536614

PM7_Chemical_Potential_ev -5.348

PM7_Electronigativity_ev 5.348

PM7_Back_Donation_Energy_ev -1.04125

PM7_Electrophilicity_ev 3.433505882352941

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

SMILES c1c(nc2c(n1)nc([nH]c2=O)N)CO

Canonical_SMILES OCc1cnc2c(n1)c(=O)[nH]c(n2)N

InChI 1/C7H7N5O2/c8-7-11-5-4(6(14)12-7)10-3(2-13)1-9-5/h1,13H,2H2,(H3,8,9,11,12,14)/f/h12H,8H2

InChI_3D 1S/C7H7N5O2/c8-7-11-5-4(6(14)12-7)10-3(2-13)1-9-5/h1,13H,2H2,(H3,8,9,11,12,14)

AuxInfo 1/1/N:1,7,3,2,4,5,6,12,8,9,10,11,14,13/F:m/rA:21nCCCCCCCNNNNNOOHHHHHHH/rB:;d1;s2;s2;;s3;s1d4;d2s3;s4d6;s5s6;s6;d5;s7;s1;s7;s7;s11;s12;s12;s14;/rC:0,1.0057,0;1.7371,0,0;;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;-.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;-1.7299,-1.5025,0;

Duplicates CHEMBL101541;CHEMBL3278675_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101541.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101541.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101541.sdf

Formula	C₇H₇N₅O₂
MW	193.16
InChIKey	XGWIBNWDLMIPNF-HBSCUSQFNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	21
Number_Heavy_Atoms	14
Number_Rings	2
Number_Bonds	22
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-1.33
logP	-0.6312
PSA	117.78
MR	48.4859
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-2.55527
PM7_Total_Energy_ev	-2474.89573
PM7_Electronic_Energy_ev	-13198.89253
PM7_Dipole_Debye	3.24731
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.513
PM7_LUMO_Energy_ev	-1.183
PM7_COSMO_Area_square_ang	202.83
PM7_COSMO_Volue_cubic_ang	202.56
PM7_Electron_Affinity_ev	1.183
PM7_Ionization_Energy_ev	9.513
PM7_Energy_Gap_ev	8.33
PM7_Global_Hardness_ev	4.165
PM7_Global_Softness_ev	0.24009603841536614
PM7_Chemical_Potential_ev	-5.348
PM7_Electronigativity_ev	5.348
PM7_Back_Donation_Energy_ev	-1.04125
PM7_Electrophilicity_ev	3.433505882352941
OPENEYE_Name	2-amino-6-(hydroxymethyl)-3~{H}-pteridin-4-one
SMILES	c1c(nc2c(n1)nc([nH]c2=O)N)CO
Canonical_SMILES	OCc1cnc2c(n1)c(=O)[nH]c(n2)N
InChI	1/C7H7N5O2/c8-7-11-5-4(6(14)12-7)10-3(2-13)1-9-5/h1,13H,2H2,(H3,8,9,11,12,14)/f/h12H,8H2
InChI_3D	1S/C7H7N5O2/c8-7-11-5-4(6(14)12-7)10-3(2-13)1-9-5/h1,13H,2H2,(H3,8,9,11,12,14)
AuxInfo	1/1/N:1,7,3,2,4,5,6,12,8,9,10,11,14,13/F:m/rA:21nCCCCCCCNNNNNOOHHHHHHH/rB:;d1;s2;s2;;s3;s1d4;d2s3;s4d6;s5s6;s6;d5;s7;s1;s7;s7;s11;s12;s12;s14;/rC:0,1.0057,0;1.7371,0,0;;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;-.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;-1.7299,-1.5025,0;
Duplicates	CHEMBL101541;CHEMBL3278675_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101541.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101541.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101541.sdf