CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07452 (6899)

Formula C₉H₈N₆O

MW 216.2

InChIKey WFECBOHPSURSGU-BXXBTSHANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 24

Number_Heavy_Atoms 16

Number_Rings 3

Number_Bonds 26

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 4

HB_Acceptor 2

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -0.67

logP 1.1262

PSA 126.47

MR 60.8242

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 47.35275

PM7_Total_Energy_ev -2625.28387

PM7_Electronic_Energy_ev -15407.38932

PM7_Dipole_Debye 2.06745

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.459

PM7_LUMO_Energy_ev -0.599

PM7_COSMO_Area_square_ang 221.74

PM7_COSMO_Volue_cubic_ang 226.4

PM7_Electron_Affinity_ev 0.599

PM7_Ionization_Energy_ev 8.459

PM7_Energy_Gap_ev 7.86

PM7_Global_Hardness_ev 3.93

PM7_Global_Softness_ev 0.2544529262086514

PM7_Chemical_Potential_ev -4.529

PM7_Electronigativity_ev 4.529

PM7_Back_Donation_Energy_ev -0.9825

PM7_Electrophilicity_ev 2.609648982188295

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

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

Canonical_SMILES Nc1nc2c([nH]1)cc1c(c2)nc([nH]c1=O)N

InChI 1/C9H8N6O/c10-8-13-5-1-3-4(2-6(5)14-8)12-9(11)15-7(3)16/h1-2H,(H3,10,13,14)(H3,11,12,15,16)/f/h13,15H,10-11H2

InChI_3D 1S/C9H8N6O/c10-8-13-5-1-3-4(2-6(5)14-8)12-9(11)15-7(3)16/h1-2H,(H3,10,13,14)(H3,11,12,15,16)

AuxInfo 1/1/N:1,2,3,5,6,4,8,7,9,14,15,11,12,10,13,16/F:m/rA:24nCCCCCCCCCNNNNNNOHHHHHHHH/rB:;d1;s2;d2s3;s1d4;;s3;;s4d7;s5d9;s6s7;s8s9;s7;s9;d8;s1;s2;s12;s13;s14;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;;4.4307,-.3142,0;.8679,-.4978,0;4.4313,1.3165,0;0,1.0057,0;6.0234,.5007,0;-.8653,-.5012,0;.8679,2.5135,0;2.6005,2.0124,0;2.6029,-.9989,0;4.586,1.792,0;-.4337,1.2544,0;6.2735,.9336,0;6.2733,.0676,0;-.8646,-1.0012,0;-1.2987,-.2518,0;

Duplicates DB07452

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07452.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07452.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07452.sdf

Formula	C₉H₈N₆O
MW	216.2
InChIKey	WFECBOHPSURSGU-BXXBTSHANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	24
Number_Heavy_Atoms	16
Number_Rings	3
Number_Bonds	26
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	4
HB_Acceptor	2
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-0.67
logP	1.1262
PSA	126.47
MR	60.8242
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	47.35275
PM7_Total_Energy_ev	-2625.28387
PM7_Electronic_Energy_ev	-15407.38932
PM7_Dipole_Debye	2.06745
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.459
PM7_LUMO_Energy_ev	-0.599
PM7_COSMO_Area_square_ang	221.74
PM7_COSMO_Volue_cubic_ang	226.4
PM7_Electron_Affinity_ev	0.599
PM7_Ionization_Energy_ev	8.459
PM7_Energy_Gap_ev	7.86
PM7_Global_Hardness_ev	3.93
PM7_Global_Softness_ev	0.2544529262086514
PM7_Chemical_Potential_ev	-4.529
PM7_Electronigativity_ev	4.529
PM7_Back_Donation_Energy_ev	-0.9825
PM7_Electrophilicity_ev	2.609648982188295
OPENEYE_Name	2,6-diamino-1,7-dihydroimidazo[4,5-g]quinazolin-8-one
SMILES	c1c2c(cc3c1[nH]c(n3)N)nc([nH]c2=O)N
Canonical_SMILES	Nc1nc2c([nH]1)cc1c(c2)nc([nH]c1=O)N
InChI	1/C9H8N6O/c10-8-13-5-1-3-4(2-6(5)14-8)12-9(11)15-7(3)16/h1-2H,(H3,10,13,14)(H3,11,12,15,16)/f/h13,15H,10-11H2
InChI_3D	1S/C9H8N6O/c10-8-13-5-1-3-4(2-6(5)14-8)12-9(11)15-7(3)16/h1-2H,(H3,10,13,14)(H3,11,12,15,16)
AuxInfo	1/1/N:1,2,3,5,6,4,8,7,9,14,15,11,12,10,13,16/F:m/rA:24nCCCCCCCCCNNNNNNOHHHHHHHH/rB:;d1;s2;d2s3;s1d4;;s3;;s4d7;s5d9;s6s7;s8s9;s7;s9;d8;s1;s2;s12;s13;s14;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;;4.4307,-.3142,0;.8679,-.4978,0;4.4313,1.3165,0;0,1.0057,0;6.0234,.5007,0;-.8653,-.5012,0;.8679,2.5135,0;2.6005,2.0124,0;2.6029,-.9989,0;4.586,1.792,0;-.4337,1.2544,0;6.2735,.9336,0;6.2733,.0676,0;-.8646,-1.0012,0;-1.2987,-.2518,0;
Duplicates	DB07452
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07452.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07452.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07452.sdf