CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI17083_t0 (6129)

Formula C₇H₉N₅O₂

MW 195.18

InChIKey CQQNNQTXUGLUEV-ASKVWZBHNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 23

Number_Heavy_Atoms 14

Number_Rings 2

Number_Bonds 24

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -2.11

logP -0.5905

PSA 116.65

MR 57.0899

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -21.66899

PM7_Total_Energy_ev -2502.35404

PM7_Electronic_Energy_ev -13852.41987

PM7_Dipole_Debye 3.38565

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.9

PM7_LUMO_Energy_ev -0.559

PM7_COSMO_Area_square_ang 206.08

PM7_COSMO_Volue_cubic_ang 206.99

PM7_Electron_Affinity_ev 0.559

PM7_Ionization_Energy_ev 8.9

PM7_Energy_Gap_ev 8.341

PM7_Global_Hardness_ev 4.1705

PM7_Global_Softness_ev 0.23977940294928665

PM7_Chemical_Potential_ev -4.7295

PM7_Electronigativity_ev 4.7295

PM7_Back_Donation_Energy_ev -1.042625

PM7_Electrophilicity_ev 2.681713253806498

OPENEYE_Name 2-amino-6-(hydroxymethyl)-7,8-dihydropteridin-4-ol

SMILES c12c(nc(nc1O)N)NCC(=N2)CO

Canonical_SMILES OCC1=Nc2c(NC1)nc(nc2O)N

InChI 1/C7H9N5O2/c8-7-11-5-4(6(14)12-7)10-3(2-13)1-9-5/h13H,1-2H2,(H4,8,9,11,12,14)/f/h9,14H,8H2

InChI_3D 1S/C7H9N5O2/c8-7-11-5-4(6(14)12-7)10-3(2-13)1-9-5/h13H,1-2H2,(H4,8,9,11,12,14)

AuxInfo 1/1/N:6,7,5,1,2,3,4,12,11,10,8,9,14,13/F:m/rA:23nCCCCCCCNNNNNOOHHHHHHHHH/rB:d1;s1;;;s5;s5;s2d4;d3s4;s1d5;s2s6;s4;s3;s7;s6;s6;s7;s7;s11;s12;s12;s13;s14;/rC:1.7371,0,0;1.7358,1.0057,0;2.6038,-.4989,0;3.4735,1.0079,0;;0,1.0057,0;-.8653,-.5012,0;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;-1.7306,-1.0025,0;-.4922,.9179,0;-.1728,1.4749,0;-.6147,-.9339,0;-1.1159,-.0686,0;.8679,2.0135,0;4.3393,2.0081,0;4.7725,1.2583,0;3.0367,-1.749,0;-1.7299,-1.5025,0;

Duplicates ChEBI17083_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17083_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17083_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17083_t0.sdf

Formula	C₇H₉N₅O₂
MW	195.18
InChIKey	CQQNNQTXUGLUEV-ASKVWZBHNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	23
Number_Heavy_Atoms	14
Number_Rings	2
Number_Bonds	24
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-2.11
logP	-0.5905
PSA	116.65
MR	57.0899
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-21.66899
PM7_Total_Energy_ev	-2502.35404
PM7_Electronic_Energy_ev	-13852.41987
PM7_Dipole_Debye	3.38565
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.9
PM7_LUMO_Energy_ev	-0.559
PM7_COSMO_Area_square_ang	206.08
PM7_COSMO_Volue_cubic_ang	206.99
PM7_Electron_Affinity_ev	0.559
PM7_Ionization_Energy_ev	8.9
PM7_Energy_Gap_ev	8.341
PM7_Global_Hardness_ev	4.1705
PM7_Global_Softness_ev	0.23977940294928665
PM7_Chemical_Potential_ev	-4.7295
PM7_Electronigativity_ev	4.7295
PM7_Back_Donation_Energy_ev	-1.042625
PM7_Electrophilicity_ev	2.681713253806498
OPENEYE_Name	2-amino-6-(hydroxymethyl)-7,8-dihydropteridin-4-ol
SMILES	c12c(nc(nc1O)N)NCC(=N2)CO
Canonical_SMILES	OCC1=Nc2c(NC1)nc(nc2O)N
InChI	1/C7H9N5O2/c8-7-11-5-4(6(14)12-7)10-3(2-13)1-9-5/h13H,1-2H2,(H4,8,9,11,12,14)/f/h9,14H,8H2
InChI_3D	1S/C7H9N5O2/c8-7-11-5-4(6(14)12-7)10-3(2-13)1-9-5/h13H,1-2H2,(H4,8,9,11,12,14)
AuxInfo	1/1/N:6,7,5,1,2,3,4,12,11,10,8,9,14,13/F:m/rA:23nCCCCCCCNNNNNOOHHHHHHHHH/rB:d1;s1;;;s5;s5;s2d4;d3s4;s1d5;s2s6;s4;s3;s7;s6;s6;s7;s7;s11;s12;s12;s13;s14;/rC:1.7371,0,0;1.7358,1.0057,0;2.6038,-.4989,0;3.4735,1.0079,0;;0,1.0057,0;-.8653,-.5012,0;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;-1.7306,-1.0025,0;-.4922,.9179,0;-.1728,1.4749,0;-.6147,-.9339,0;-1.1159,-.0686,0;.8679,2.0135,0;4.3393,2.0081,0;4.7725,1.2583,0;3.0367,-1.749,0;-1.7299,-1.5025,0;
Duplicates	ChEBI17083_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17083_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17083_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17083_t0.sdf