CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193164_t0 (106549)

Formula C₆H₇N₅O

MW 165.15

InChIKey PXZWKVIXSKSCFR-BZZNGZMBNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 19

Number_Heavy_Atoms 12

Number_Rings 2

Number_Bonds 20

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 1

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -1.5

logP -0.3653

PSA 96.16

MR 51.9238

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 25.71175

PM7_Total_Energy_ev -2057.08355

PM7_Electronic_Energy_ev -10662.987

PM7_Dipole_Debye 6.77375

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.386

PM7_LUMO_Energy_ev -0.457

PM7_COSMO_Area_square_ang 177.54

PM7_COSMO_Volue_cubic_ang 174.29

PM7_Electron_Affinity_ev 0.457

PM7_Ionization_Energy_ev 8.386

PM7_Energy_Gap_ev 7.929

PM7_Global_Hardness_ev 3.9645

PM7_Global_Softness_ev 0.2522386177323748

PM7_Chemical_Potential_ev -4.4215

PM7_Electronigativity_ev 4.4215

PM7_Back_Donation_Energy_ev -0.991125

PM7_Electrophilicity_ev 2.465589891537394

OPENEYE_Name 2-amino-7,8-dihydro-3~{H}-pteridin-4-one

SMILES C1=Nc2c(nc([nH]c2=O)N)NC1

Canonical_SMILES Nc1nc2NCC=Nc2c(=O)[nH]1

InChI 1/C6H7N5O/c7-6-10-4-3(5(12)11-6)8-1-2-9-4/h1H,2H2,(H4,7,9,10,11,12)/f/h9,11H,7H2

InChI_3D 1S/C6H7N5O/c7-6-10-4-3(5(12)11-6)8-1-2-9-4/h1H,2H2,(H4,7,9,10,11,12)

AuxInfo 1/1/N:1,6,2,3,4,5,11,7,9,8,10,12/F:m/rA:19nCCCCCCNNNNNOHHHHHHH/rB:;d2;s2;;s1;d1s2;s3d5;s3s6;s4s5;s5;d4;s1;s6;s6;s9;s10;s11;s11;/rC:;1.7371,0,0;1.7358,1.0057,0;2.6038,-.4989,0;3.4735,1.0079,0;0,1.0057,0;.8679,-.4978,0;2.6012,1.5124,0;.8679,1.5135,0;3.4748,.0022,0;4.3394,1.5081,0;2.6037,-1.4989,0;-.4327,-.2506,0;-.4922,.9179,0;-.1728,1.4749,0;.8679,2.0135,0;3.9078,-.2479,0;4.3393,2.0081,0;4.7725,1.2583,0;

Duplicates ChEBI193164_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193164_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193164_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193164_t0.sdf

Formula	C₆H₇N₅O
MW	165.15
InChIKey	PXZWKVIXSKSCFR-BZZNGZMBNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	19
Number_Heavy_Atoms	12
Number_Rings	2
Number_Bonds	20
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	1
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-1.5
logP	-0.3653
PSA	96.16
MR	51.9238
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	25.71175
PM7_Total_Energy_ev	-2057.08355
PM7_Electronic_Energy_ev	-10662.987
PM7_Dipole_Debye	6.77375
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.386
PM7_LUMO_Energy_ev	-0.457
PM7_COSMO_Area_square_ang	177.54
PM7_COSMO_Volue_cubic_ang	174.29
PM7_Electron_Affinity_ev	0.457
PM7_Ionization_Energy_ev	8.386
PM7_Energy_Gap_ev	7.929
PM7_Global_Hardness_ev	3.9645
PM7_Global_Softness_ev	0.2522386177323748
PM7_Chemical_Potential_ev	-4.4215
PM7_Electronigativity_ev	4.4215
PM7_Back_Donation_Energy_ev	-0.991125
PM7_Electrophilicity_ev	2.465589891537394
OPENEYE_Name	2-amino-7,8-dihydro-3~{H}-pteridin-4-one
SMILES	C1=Nc2c(nc([nH]c2=O)N)NC1
Canonical_SMILES	Nc1nc2NCC=Nc2c(=O)[nH]1
InChI	1/C6H7N5O/c7-6-10-4-3(5(12)11-6)8-1-2-9-4/h1H,2H2,(H4,7,9,10,11,12)/f/h9,11H,7H2
InChI_3D	1S/C6H7N5O/c7-6-10-4-3(5(12)11-6)8-1-2-9-4/h1H,2H2,(H4,7,9,10,11,12)
AuxInfo	1/1/N:1,6,2,3,4,5,11,7,9,8,10,12/F:m/rA:19nCCCCCCNNNNNOHHHHHHH/rB:;d2;s2;;s1;d1s2;s3d5;s3s6;s4s5;s5;d4;s1;s6;s6;s9;s10;s11;s11;/rC:;1.7371,0,0;1.7358,1.0057,0;2.6038,-.4989,0;3.4735,1.0079,0;0,1.0057,0;.8679,-.4978,0;2.6012,1.5124,0;.8679,1.5135,0;3.4748,.0022,0;4.3394,1.5081,0;2.6037,-1.4989,0;-.4327,-.2506,0;-.4922,.9179,0;-.1728,1.4749,0;.8679,2.0135,0;3.9078,-.2479,0;4.3393,2.0081,0;4.7725,1.2583,0;
Duplicates	ChEBI193164_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193164_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193164_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193164_t0.sdf