CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03197_t0 (3468)

Formula C₇H₇N₅O₂

MW 193.16

InChIKey XGWIBNWDLMIPNF-ODDWZGCZNA-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 1.15317

PM7_Total_Energy_ev -2474.73332

PM7_Electronic_Energy_ev -13210.51025

PM7_Dipole_Debye 5.93304

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.761

PM7_LUMO_Energy_ev -1.283

PM7_COSMO_Area_square_ang 202.35

PM7_COSMO_Volue_cubic_ang 200.86

PM7_Electron_Affinity_ev 1.283

PM7_Ionization_Energy_ev 9.761

PM7_Energy_Gap_ev 8.478

PM7_Global_Hardness_ev 4.239

PM7_Global_Softness_ev 0.2359046945034206

PM7_Chemical_Potential_ev -5.522

PM7_Electronigativity_ev 5.522

PM7_Back_Donation_Energy_ev -1.05975

PM7_Electrophilicity_ev 3.5966600613352204

OPENEYE_Name 2-amino-6-(hydroxymethyl)-1~{H}-pteridin-4-one

SMILES c1c(nc2c(n1)[nH]c(nc2=O)N)CO

Canonical_SMILES OCc1cnc2c(n1)c(=O)nc([nH]2)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/h11H,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:1,7,3,2,4,5,6,12,8,9,11,10,14,13/F:m/rA:21nCCCCCCCNNNNNOOHHHHHHH/rB:;d1;s2;s2;;s3;s1d4;d2s3;s5d6;s4s6;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;3.4748,.0022,0;2.6012,1.5124,0;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;2.5999,2.0124,0;4.3393,2.0081,0;4.7725,1.2582,0;-1.7299,-1.5025,0;

Duplicates DB03197_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03197_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03197_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03197_t0.sdf

Formula	C₇H₇N₅O₂
MW	193.16
InChIKey	XGWIBNWDLMIPNF-ODDWZGCZNA-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	1.15317
PM7_Total_Energy_ev	-2474.73332
PM7_Electronic_Energy_ev	-13210.51025
PM7_Dipole_Debye	5.93304
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.761
PM7_LUMO_Energy_ev	-1.283
PM7_COSMO_Area_square_ang	202.35
PM7_COSMO_Volue_cubic_ang	200.86
PM7_Electron_Affinity_ev	1.283
PM7_Ionization_Energy_ev	9.761
PM7_Energy_Gap_ev	8.478
PM7_Global_Hardness_ev	4.239
PM7_Global_Softness_ev	0.2359046945034206
PM7_Chemical_Potential_ev	-5.522
PM7_Electronigativity_ev	5.522
PM7_Back_Donation_Energy_ev	-1.05975
PM7_Electrophilicity_ev	3.5966600613352204
OPENEYE_Name	2-amino-6-(hydroxymethyl)-1~{H}-pteridin-4-one
SMILES	c1c(nc2c(n1)[nH]c(nc2=O)N)CO
Canonical_SMILES	OCc1cnc2c(n1)c(=O)nc([nH]2)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/h11H,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:1,7,3,2,4,5,6,12,8,9,11,10,14,13/F:m/rA:21nCCCCCCCNNNNNOOHHHHHHH/rB:;d1;s2;s2;;s3;s1d4;d2s3;s5d6;s4s6;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;3.4748,.0022,0;2.6012,1.5124,0;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;2.5999,2.0124,0;4.3393,2.0081,0;4.7725,1.2582,0;-1.7299,-1.5025,0;
Duplicates	DB03197_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03197_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03197_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03197_t0.sdf