CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02245_t0 (2504)

Formula C₆H₆N₄O

MW 150.14

InChIKey LOSIULRWFAEMFL-HYFQGNCWNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 17

Number_Heavy_Atoms 11

Number_Rings 2

Number_Bonds 18

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -0.97

logP -0.3727

PSA 84.13

MR 44.6491

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 39.58088

PM7_Total_Energy_ev -1856.60065

PM7_Electronic_Energy_ev -9147.75037

PM7_Dipole_Debye 3.18953

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.424

PM7_LUMO_Energy_ev -0.916

PM7_COSMO_Area_square_ang 165.11

PM7_COSMO_Volue_cubic_ang 160.49

PM7_Electron_Affinity_ev 0.916

PM7_Ionization_Energy_ev 9.424

PM7_Energy_Gap_ev 8.508

PM7_Global_Hardness_ev 4.254

PM7_Global_Softness_ev 0.23507287259050305

PM7_Chemical_Potential_ev -5.17

PM7_Electronigativity_ev 5.17

PM7_Back_Donation_Energy_ev -1.0635

PM7_Electrophilicity_ev 3.1416196520921487

OPENEYE_Name 2-amino-3,5-dihydropyrrolo[2,3-d]pyrimidin-4-one

SMILES C1=Nc2c(c(=O)[nH]c(n2)N)C1

Canonical_SMILES Nc1nc2N=CCc2c(=O)[nH]1

InChI 1/C6H6N4O/c7-6-9-4-3(1-2-8-4)5(11)10-6/h2H,1H2,(H3,7,9,10,11)/f/h10H,7H2

InChI_3D 1S/C6H6N4O/c7-6-9-4-3(1-2-8-4)5(11)10-6/h2H,1H2,(H3,7,9,10,11)

AuxInfo 1/1/N:6,1,2,3,4,5,10,7,8,9,11/F:m/rA:17nCCCCCCNNNNOHHHHHH/rB:;d2;s2;;s1s2;d1s3;s3d5;s4s5;s5;d4;s1;s6;s6;s9;s10;s10;/rC:.592,-.8146,0;-.9578,-.311,0;-.9578,-1.3181,0;-1.8258,.1969,0;-2.6938,-1.3168,0;;0,-1.6294,0;-1.8258,-1.8147,0;-2.6938,-.311,0;-3.5591,-1.818,0;-1.8258,1.1969,0;1.092,-.8146,0;-.2033,.4568,0;.433,.25,0;-3.1275,-.0623,0;-3.5584,-2.318,0;-3.9925,-1.5686,0;

Duplicates DB02245_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02245_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02245_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02245_t0.sdf

Formula	C₆H₆N₄O
MW	150.14
InChIKey	LOSIULRWFAEMFL-HYFQGNCWNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	17
Number_Heavy_Atoms	11
Number_Rings	2
Number_Bonds	18
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-0.97
logP	-0.3727
PSA	84.13
MR	44.6491
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	39.58088
PM7_Total_Energy_ev	-1856.60065
PM7_Electronic_Energy_ev	-9147.75037
PM7_Dipole_Debye	3.18953
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.424
PM7_LUMO_Energy_ev	-0.916
PM7_COSMO_Area_square_ang	165.11
PM7_COSMO_Volue_cubic_ang	160.49
PM7_Electron_Affinity_ev	0.916
PM7_Ionization_Energy_ev	9.424
PM7_Energy_Gap_ev	8.508
PM7_Global_Hardness_ev	4.254
PM7_Global_Softness_ev	0.23507287259050305
PM7_Chemical_Potential_ev	-5.17
PM7_Electronigativity_ev	5.17
PM7_Back_Donation_Energy_ev	-1.0635
PM7_Electrophilicity_ev	3.1416196520921487
OPENEYE_Name	2-amino-3,5-dihydropyrrolo[2,3-d]pyrimidin-4-one
SMILES	C1=Nc2c(c(=O)[nH]c(n2)N)C1
Canonical_SMILES	Nc1nc2N=CCc2c(=O)[nH]1
InChI	1/C6H6N4O/c7-6-9-4-3(1-2-8-4)5(11)10-6/h2H,1H2,(H3,7,9,10,11)/f/h10H,7H2
InChI_3D	1S/C6H6N4O/c7-6-9-4-3(1-2-8-4)5(11)10-6/h2H,1H2,(H3,7,9,10,11)
AuxInfo	1/1/N:6,1,2,3,4,5,10,7,8,9,11/F:m/rA:17nCCCCCCNNNNOHHHHHH/rB:;d2;s2;;s1s2;d1s3;s3d5;s4s5;s5;d4;s1;s6;s6;s9;s10;s10;/rC:.592,-.8146,0;-.9578,-.311,0;-.9578,-1.3181,0;-1.8258,.1969,0;-2.6938,-1.3168,0;;0,-1.6294,0;-1.8258,-1.8147,0;-2.6938,-.311,0;-3.5591,-1.818,0;-1.8258,1.1969,0;1.092,-.8146,0;-.2033,.4568,0;.433,.25,0;-3.1275,-.0623,0;-3.5584,-2.318,0;-3.9925,-1.5686,0;
Duplicates	DB02245_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02245_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02245_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02245_t0.sdf