CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02245_t1 (2505)

Formula C₆H₆N₄O

MW 150.14

InChIKey OLAFFPNXVJANFR-CVDRAIGGNA-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 3

HB_Acceptor 1

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -0.67

logP 0.4146

PSA 87.56

MR 41.1188

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 12.37047

PM7_Total_Energy_ev -1857.77713

PM7_Electronic_Energy_ev -9129.5677

PM7_Dipole_Debye 4.91637

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.555

PM7_LUMO_Energy_ev -0.035

PM7_COSMO_Area_square_ang 165.48

PM7_COSMO_Volue_cubic_ang 160.05

PM7_Electron_Affinity_ev 0.035

PM7_Ionization_Energy_ev 8.555

PM7_Energy_Gap_ev 8.52

PM7_Global_Hardness_ev 4.26

PM7_Global_Softness_ev 0.2347417840375587

PM7_Chemical_Potential_ev -4.295

PM7_Electronigativity_ev 4.295

PM7_Back_Donation_Energy_ev -1.065

PM7_Electrophilicity_ev 2.165143779342723

OPENEYE_Name 2-amino-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one

SMILES c1cc2c([nH]1)nc([nH]c2=O)N

Canonical_SMILES Nc1[nH]c(=O)c2c(n1)[nH]cc2

InChI 1/C6H6N4O/c7-6-9-4-3(1-2-8-4)5(11)10-6/h1-2H,(H4,7,8,9,10,11)/f/h8,10H,7H2

InChI_3D 1S/C6H6N4O/c7-6-9-4-3(1-2-8-4)5(11)10-6/h1-2H,(H4,7,8,9,10,11)

AuxInfo 1/1/N:6,1,2,3,4,5,10,7,8,9,11/F:m/rA:17nCCCCCCNNNNOHHHHHH/rB:;d2;s2;;d1s2;s1s3;s3d5;s4s5;s5;d4;s1;s6;s7;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;.1545,.4755,0;.1545,-2.1049,0;-3.1275,-.0623,0;-3.5584,-2.318,0;-3.9925,-1.5686,0;

Duplicates DB02245_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02245_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02245_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02245_t1.sdf

Formula	C₆H₆N₄O
MW	150.14
InChIKey	OLAFFPNXVJANFR-CVDRAIGGNA-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	3
HB_Acceptor	1
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-0.67
logP	0.4146
PSA	87.56
MR	41.1188
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	12.37047
PM7_Total_Energy_ev	-1857.77713
PM7_Electronic_Energy_ev	-9129.5677
PM7_Dipole_Debye	4.91637
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.555
PM7_LUMO_Energy_ev	-0.035
PM7_COSMO_Area_square_ang	165.48
PM7_COSMO_Volue_cubic_ang	160.05
PM7_Electron_Affinity_ev	0.035
PM7_Ionization_Energy_ev	8.555
PM7_Energy_Gap_ev	8.52
PM7_Global_Hardness_ev	4.26
PM7_Global_Softness_ev	0.2347417840375587
PM7_Chemical_Potential_ev	-4.295
PM7_Electronigativity_ev	4.295
PM7_Back_Donation_Energy_ev	-1.065
PM7_Electrophilicity_ev	2.165143779342723
OPENEYE_Name	2-amino-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one
SMILES	c1cc2c([nH]1)nc([nH]c2=O)N
Canonical_SMILES	Nc1[nH]c(=O)c2c(n1)[nH]cc2
InChI	1/C6H6N4O/c7-6-9-4-3(1-2-8-4)5(11)10-6/h1-2H,(H4,7,8,9,10,11)/f/h8,10H,7H2
InChI_3D	1S/C6H6N4O/c7-6-9-4-3(1-2-8-4)5(11)10-6/h1-2H,(H4,7,8,9,10,11)
AuxInfo	1/1/N:6,1,2,3,4,5,10,7,8,9,11/F:m/rA:17nCCCCCCNNNNOHHHHHH/rB:;d2;s2;;d1s2;s1s3;s3d5;s4s5;s5;d4;s1;s6;s7;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;.1545,.4755,0;.1545,-2.1049,0;-3.1275,-.0623,0;-3.5584,-2.318,0;-3.9925,-1.5686,0;
Duplicates	DB02245_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02245_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02245_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02245_t1.sdf