CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI17083_t1 (6130)

Formula C₇H₉N₅O₂

MW 195.18

InChIKey LBARDZPDAYELSB-AAQHSVFUNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 23

Number_Heavy_Atoms 14

Number_Rings 2

Number_Bonds 24

Rotat_Bonds 1

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 7

HB_Donor 4

HB_Acceptor 2

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -1.75

logP -0.3858

PSA 112.9

MR 56.6365

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -13.01309

PM7_Total_Energy_ev -2501.98608

PM7_Electronic_Energy_ev -13896.71768

PM7_Dipole_Debye 4.57676

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.44

PM7_LUMO_Energy_ev 0.047

PM7_COSMO_Area_square_ang 205.08

PM7_COSMO_Volue_cubic_ang 209.76

PM7_Electron_Affinity_ev -0.047

PM7_Ionization_Energy_ev 7.44

PM7_Energy_Gap_ev 7.487

PM7_Global_Hardness_ev 3.7435

PM7_Global_Softness_ev 0.2671296914652064

PM7_Chemical_Potential_ev -3.6965

PM7_Electronigativity_ev 3.6965

PM7_Back_Donation_Energy_ev -0.935875

PM7_Electrophilicity_ev 1.8250450447442232

OPENEYE_Name (6~{S})-2-amino-4-oxo-5,6,7,8-tetrahydro-3~{H}-pteridine-6-carbaldehyde

SMILES c12c(nc([nH]c1=O)N)NCC(N2)C=O

Canonical_SMILES Nc1nc2NC[C@H](Nc2c(=O)[nH]1)C=O

InChI 1/C7H9N5O2/c8-7-11-5-4(6(14)12-7)10-3(2-13)1-9-5/h2-3,10H,1H2,(H4,8,9,11,12,14)/f/h9,12H,8H2

InChI_3D 1S/C7H9N5O2/c8-7-11-5-4(6(14)12-7)10-3(2-13)1-9-5/h2-3,10H,1H2,(H4,8,9,11,12,14)/t3-/m0/s1

AuxInfo 1/1/N:6,7,5,1,2,3,4,12,11,10,8,9,14,13/F:m/rA:23cCCCCCCCNNNNNOOHHHHHHHHH/rB:d1;s1;;;s5;s5;s2d4;s3s4;s1s5;s2s6;s4;d3;d7;s5;s6;s6;s7;s9;s10;s11;s12;s12;/rC:1.7371,0,0;1.7358,1.0057,0;2.6038,-.4989,0;3.4735,1.0079,0;;0,1.0057,0;-.5954,-1.6456,0;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;-1.5799,-1.8211,0;-.4925,.0864,0;-.4922,.9179,0;-.1728,1.4749,0;-.2733,-2.028,0;3.9078,-.2479,0;.8677,-.9978,0;.8679,2.0135,0;4.3393,2.0081,0;4.7725,1.2583,0;

Duplicates ChEBI17083_t1;ChEBI44841_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17083_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17083_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17083_t1.sdf

Formula	C₇H₉N₅O₂
MW	195.18
InChIKey	LBARDZPDAYELSB-AAQHSVFUNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	23
Number_Heavy_Atoms	14
Number_Rings	2
Number_Bonds	24
Rotat_Bonds	1
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	7
HB_Donor	4
HB_Acceptor	2
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-1.75
logP	-0.3858
PSA	112.9
MR	56.6365
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-13.01309
PM7_Total_Energy_ev	-2501.98608
PM7_Electronic_Energy_ev	-13896.71768
PM7_Dipole_Debye	4.57676
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.44
PM7_LUMO_Energy_ev	0.047
PM7_COSMO_Area_square_ang	205.08
PM7_COSMO_Volue_cubic_ang	209.76
PM7_Electron_Affinity_ev	-0.047
PM7_Ionization_Energy_ev	7.44
PM7_Energy_Gap_ev	7.487
PM7_Global_Hardness_ev	3.7435
PM7_Global_Softness_ev	0.2671296914652064
PM7_Chemical_Potential_ev	-3.6965
PM7_Electronigativity_ev	3.6965
PM7_Back_Donation_Energy_ev	-0.935875
PM7_Electrophilicity_ev	1.8250450447442232
OPENEYE_Name	(6~{S})-2-amino-4-oxo-5,6,7,8-tetrahydro-3~{H}-pteridine-6-carbaldehyde
SMILES	c12c(nc([nH]c1=O)N)NCC(N2)C=O
Canonical_SMILES	Nc1nc2NC[C@H](Nc2c(=O)[nH]1)C=O
InChI	1/C7H9N5O2/c8-7-11-5-4(6(14)12-7)10-3(2-13)1-9-5/h2-3,10H,1H2,(H4,8,9,11,12,14)/f/h9,12H,8H2
InChI_3D	1S/C7H9N5O2/c8-7-11-5-4(6(14)12-7)10-3(2-13)1-9-5/h2-3,10H,1H2,(H4,8,9,11,12,14)/t3-/m0/s1
AuxInfo	1/1/N:6,7,5,1,2,3,4,12,11,10,8,9,14,13/F:m/rA:23cCCCCCCCNNNNNOOHHHHHHHHH/rB:d1;s1;;;s5;s5;s2d4;s3s4;s1s5;s2s6;s4;d3;d7;s5;s6;s6;s7;s9;s10;s11;s12;s12;/rC:1.7371,0,0;1.7358,1.0057,0;2.6038,-.4989,0;3.4735,1.0079,0;;0,1.0057,0;-.5954,-1.6456,0;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;-1.5799,-1.8211,0;-.4925,.0864,0;-.4922,.9179,0;-.1728,1.4749,0;-.2733,-2.028,0;3.9078,-.2479,0;.8677,-.9978,0;.8679,2.0135,0;4.3393,2.0081,0;4.7725,1.2583,0;
Duplicates	ChEBI17083_t1;ChEBI44841_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17083_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17083_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17083_t1.sdf