CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01825_t0 (2057)

Formula C₉H₉N₃O

MW 175.19

InChIKey NLLZAHIPYDRNRQ-XGEAKUCANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 22

Number_Heavy_Atoms 13

Number_Rings 2

Number_Bonds 23

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.59

logP 1.3949

PSA 71.77

MR 51.7341

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 4.83694

PM7_Total_Energy_ev -2080.74985

PM7_Electronic_Energy_ev -11539.60951

PM7_Dipole_Debye 8.57196

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.177

PM7_LUMO_Energy_ev -0.496

PM7_COSMO_Area_square_ang 196.34

PM7_COSMO_Volue_cubic_ang 200.71

PM7_Electron_Affinity_ev 0.496

PM7_Ionization_Energy_ev 9.177

PM7_Energy_Gap_ev 8.681

PM7_Global_Hardness_ev 4.3405

PM7_Global_Softness_ev 0.23038820412394886

PM7_Chemical_Potential_ev -4.8365

PM7_Electronigativity_ev 4.8365

PM7_Back_Donation_Energy_ev -1.085125

PM7_Electrophilicity_ev 2.694589592212879

OPENEYE_Name 2-amino-8-methyl-1~{H}-quinazolin-4-one

SMILES c1cc2c(c(c1)C)[nH]c(nc2=O)N

Canonical_SMILES Nc1nc(=O)c2c([nH]1)c(C)ccc2

InChI 1/C9H9N3O/c1-5-3-2-4-6-7(5)11-9(10)12-8(6)13/h2-4H,1H3,(H3,10,11,12,13)/f/h11H,10H2

InChI_3D 1S/C9H9N3O/c1-5-3-2-4-6-7(5)11-9(10)12-8(6)13/h2-4H,1H3,(H3,10,11,12,13)

AuxInfo 1/1/N:9,1,3,2,5,4,6,7,8,12,11,10,13/F:m/rA:22nCCCCCCCCCNNNOHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s4;;s5;s7d8;s6s8;s8;d7;s1;s2;s3;s9;s9;s9;s11;s12;s12;/rC:;.8679,-.4977,0;0,1.0056,0;1.7371,0,0;.8679,1.5135,0;1.7358,1.0056,0;2.6038,-.4989,0;3.4735,1.0079,0;.8679,2.5135,0;3.4748,.0023,0;2.6012,1.5123,0;4.9888,1.8834,0;2.6037,-1.4989,0;-.4326,-.2506,0;.8677,-.9977,0;-.4337,1.2543,0;1.3679,2.5135,0;.3679,2.5135,0;.8679,3.0135,0;2.5998,2.0123,0;4.9886,2.3834,0;5.4219,1.6335,0;

Duplicates DB01825_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01825_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01825_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01825_t0.sdf

Formula	C₉H₉N₃O
MW	175.19
InChIKey	NLLZAHIPYDRNRQ-XGEAKUCANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	22
Number_Heavy_Atoms	13
Number_Rings	2
Number_Bonds	23
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.59
logP	1.3949
PSA	71.77
MR	51.7341
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	4.83694
PM7_Total_Energy_ev	-2080.74985
PM7_Electronic_Energy_ev	-11539.60951
PM7_Dipole_Debye	8.57196
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.177
PM7_LUMO_Energy_ev	-0.496
PM7_COSMO_Area_square_ang	196.34
PM7_COSMO_Volue_cubic_ang	200.71
PM7_Electron_Affinity_ev	0.496
PM7_Ionization_Energy_ev	9.177
PM7_Energy_Gap_ev	8.681
PM7_Global_Hardness_ev	4.3405
PM7_Global_Softness_ev	0.23038820412394886
PM7_Chemical_Potential_ev	-4.8365
PM7_Electronigativity_ev	4.8365
PM7_Back_Donation_Energy_ev	-1.085125
PM7_Electrophilicity_ev	2.694589592212879
OPENEYE_Name	2-amino-8-methyl-1~{H}-quinazolin-4-one
SMILES	c1cc2c(c(c1)C)[nH]c(nc2=O)N
Canonical_SMILES	Nc1nc(=O)c2c([nH]1)c(C)ccc2
InChI	1/C9H9N3O/c1-5-3-2-4-6-7(5)11-9(10)12-8(6)13/h2-4H,1H3,(H3,10,11,12,13)/f/h11H,10H2
InChI_3D	1S/C9H9N3O/c1-5-3-2-4-6-7(5)11-9(10)12-8(6)13/h2-4H,1H3,(H3,10,11,12,13)
AuxInfo	1/1/N:9,1,3,2,5,4,6,7,8,12,11,10,13/F:m/rA:22nCCCCCCCCCNNNOHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s4;;s5;s7d8;s6s8;s8;d7;s1;s2;s3;s9;s9;s9;s11;s12;s12;/rC:;.8679,-.4977,0;0,1.0056,0;1.7371,0,0;.8679,1.5135,0;1.7358,1.0056,0;2.6038,-.4989,0;3.4735,1.0079,0;.8679,2.5135,0;3.4748,.0023,0;2.6012,1.5123,0;4.9888,1.8834,0;2.6037,-1.4989,0;-.4326,-.2506,0;.8677,-.9977,0;-.4337,1.2543,0;1.3679,2.5135,0;.3679,2.5135,0;.8679,3.0135,0;2.5998,2.0123,0;4.9886,2.3834,0;5.4219,1.6335,0;
Duplicates	DB01825_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01825_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01825_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01825_t0.sdf