CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08511 (8119)

Formula C₁₀H₉N₅O

MW 215.21

InChIKey PLJNUNPYZVVIRA-FYUTVOGPNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 16

Number_Rings 3

Number_Bonds 27

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.21

logP 1.2712

PSA 100.45

MR 61.3858

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 31.57551

PM7_Total_Energy_ev -2575.81559

PM7_Electronic_Energy_ev -15318.0381

PM7_Dipole_Debye 2.23292

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.524

PM7_LUMO_Energy_ev -0.806

PM7_COSMO_Area_square_ang 227.49

PM7_COSMO_Volue_cubic_ang 233.29

PM7_Electron_Affinity_ev 0.806

PM7_Ionization_Energy_ev 8.524

PM7_Energy_Gap_ev 7.718

PM7_Global_Hardness_ev 3.859

PM7_Global_Softness_ev 0.2591344908007256

PM7_Chemical_Potential_ev -4.665

PM7_Electronigativity_ev 4.665

PM7_Back_Donation_Energy_ev -0.96475

PM7_Electrophilicity_ev 2.81967154703291

OPENEYE_Name 6-amino-2-methyl-1,7-dihydroimidazo[4,5-g]quinazolin-8-one

SMILES c1c2c(cc3c1[nH]c(n3)C)nc([nH]c2=O)N

Canonical_SMILES Cc1nc2c([nH]1)cc1c(c2)nc([nH]c1=O)N

InChI 1/C10H9N5O/c1-4-12-7-2-5-6(3-8(7)13-4)14-10(11)15-9(5)16/h2-3H,1H3,(H,12,13)(H3,11,14,15,16)/f/h12,15H,11H2

InChI_3D 1S/C10H9N5O/c1-4-12-7-2-5-6(3-8(7)13-4)14-10(11)15-9(5)16/h2-3H,1H3,(H,12,13)(H3,11,14,15,16)

AuxInfo 1/1/N:10,1,2,7,3,5,6,4,8,9,15,13,11,12,14,16/F:m/rA:25nCCCCCCCCCCNNNNNOHHHHHHHHH/rB:;d1;s2;d2s3;s1d4;;s3;;s7;s4d7;s5d9;s6s7;s8s9;s9;d8;s1;s2;s10;s10;s10;s13;s14;s15;s15;/rC:2.6012,1.5124,0;2.6037,-.4989,0;1.7357,1.0057,0;3.4722,-.0024,0;1.7371,0,0;3.4726,1.0054,0;5.0234,.501,0;.8679,1.5135,0;;6.0234,.5007,0;4.4307,-.3142,0;.8679,-.4978,0;4.4313,1.3165,0;0,1.0057,0;-.8653,-.5012,0;.8679,2.5135,0;2.6005,2.0124,0;2.6029,-.9989,0;6.0236,1.0007,0;6.0232,.0007,0;6.5234,.5005,0;4.586,1.792,0;-.4337,1.2544,0;-.8646,-1.0012,0;-1.2987,-.2518,0;

Duplicates DB08511

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08511.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08511.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08511.sdf

Formula	C₁₀H₉N₅O
MW	215.21
InChIKey	PLJNUNPYZVVIRA-FYUTVOGPNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	16
Number_Rings	3
Number_Bonds	27
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.21
logP	1.2712
PSA	100.45
MR	61.3858
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	31.57551
PM7_Total_Energy_ev	-2575.81559
PM7_Electronic_Energy_ev	-15318.0381
PM7_Dipole_Debye	2.23292
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.524
PM7_LUMO_Energy_ev	-0.806
PM7_COSMO_Area_square_ang	227.49
PM7_COSMO_Volue_cubic_ang	233.29
PM7_Electron_Affinity_ev	0.806
PM7_Ionization_Energy_ev	8.524
PM7_Energy_Gap_ev	7.718
PM7_Global_Hardness_ev	3.859
PM7_Global_Softness_ev	0.2591344908007256
PM7_Chemical_Potential_ev	-4.665
PM7_Electronigativity_ev	4.665
PM7_Back_Donation_Energy_ev	-0.96475
PM7_Electrophilicity_ev	2.81967154703291
OPENEYE_Name	6-amino-2-methyl-1,7-dihydroimidazo[4,5-g]quinazolin-8-one
SMILES	c1c2c(cc3c1[nH]c(n3)C)nc([nH]c2=O)N
Canonical_SMILES	Cc1nc2c([nH]1)cc1c(c2)nc([nH]c1=O)N
InChI	1/C10H9N5O/c1-4-12-7-2-5-6(3-8(7)13-4)14-10(11)15-9(5)16/h2-3H,1H3,(H,12,13)(H3,11,14,15,16)/f/h12,15H,11H2
InChI_3D	1S/C10H9N5O/c1-4-12-7-2-5-6(3-8(7)13-4)14-10(11)15-9(5)16/h2-3H,1H3,(H,12,13)(H3,11,14,15,16)
AuxInfo	1/1/N:10,1,2,7,3,5,6,4,8,9,15,13,11,12,14,16/F:m/rA:25nCCCCCCCCCCNNNNNOHHHHHHHHH/rB:;d1;s2;d2s3;s1d4;;s3;;s7;s4d7;s5d9;s6s7;s8s9;s9;d8;s1;s2;s10;s10;s10;s13;s14;s15;s15;/rC:2.6012,1.5124,0;2.6037,-.4989,0;1.7357,1.0057,0;3.4722,-.0024,0;1.7371,0,0;3.4726,1.0054,0;5.0234,.501,0;.8679,1.5135,0;;6.0234,.5007,0;4.4307,-.3142,0;.8679,-.4978,0;4.4313,1.3165,0;0,1.0057,0;-.8653,-.5012,0;.8679,2.5135,0;2.6005,2.0124,0;2.6029,-.9989,0;6.0236,1.0007,0;6.0232,.0007,0;6.5234,.5005,0;4.586,1.792,0;-.4337,1.2544,0;-.8646,-1.0012,0;-1.2987,-.2518,0;
Duplicates	DB08511
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08511.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08511.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08511.sdf