CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03780 (4064)

Formula C₈H₇N₃O

MW 161.16

InChIKey SDTFBAXSPXZDKC-NTGMBSGFNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 19

Number_Heavy_Atoms 12

Number_Rings 2

Number_Bonds 20

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 0.3

logP 1.0865

PSA 71.77

MR 46.7681

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 4.9039

PM7_Total_Energy_ev -1931.02619

PM7_Electronic_Energy_ev -9987.12103

PM7_Dipole_Debye 3.43164

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.947

PM7_LUMO_Energy_ev -0.499

PM7_COSMO_Area_square_ang 180.21

PM7_COSMO_Volue_cubic_ang 179.53

PM7_Electron_Affinity_ev 0.499

PM7_Ionization_Energy_ev 8.947

PM7_Energy_Gap_ev 8.448

PM7_Global_Hardness_ev 4.224

PM7_Global_Softness_ev 0.23674242424242425

PM7_Chemical_Potential_ev -4.723

PM7_Electronigativity_ev 4.723

PM7_Back_Donation_Energy_ev -1.056

PM7_Electrophilicity_ev 2.640474550189394

OPENEYE_Name 2-amino-3~{H}-quinazolin-4-one

SMILES c1ccc2c(c1)c(=O)[nH]c(n2)N

Canonical_SMILES Nc1nc2ccccc2c(=O)[nH]1

InChI 1/C8H7N3O/c9-8-10-6-4-2-1-3-5(6)7(12)11-8/h1-4H,(H3,9,10,11,12)/f/h11H,9H2

InChI_3D 1S/C8H7N3O/c9-8-10-6-4-2-1-3-5(6)7(12)11-8/h1-4H,(H3,9,10,11,12)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,11,9,10,12/F:m/rA:19nCCCCCCCCNNNOHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;;s6d8;s7s8;s8;d7;s1;s2;s3;s4;s10;s11;s11;/rC:;0,1.0056,0;.8679,-.4977,0;.8679,1.5135,0;1.7371,0,0;1.7358,1.0056,0;2.6038,-.4989,0;3.4735,1.0079,0;2.6012,1.5123,0;3.4748,.0023,0;4.3394,1.5082,0;2.6037,-1.4989,0;-.4326,-.2506,0;-.4337,1.2543,0;.8677,-.9977,0;.8679,2.0135,0;3.9078,-.2477,0;4.7725,1.2583,0;4.3392,2.0082,0;

Duplicates DB03780

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03780.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03780.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03780.sdf

Formula	C₈H₇N₃O
MW	161.16
InChIKey	SDTFBAXSPXZDKC-NTGMBSGFNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	19
Number_Heavy_Atoms	12
Number_Rings	2
Number_Bonds	20
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	0.3
logP	1.0865
PSA	71.77
MR	46.7681
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	4.9039
PM7_Total_Energy_ev	-1931.02619
PM7_Electronic_Energy_ev	-9987.12103
PM7_Dipole_Debye	3.43164
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.947
PM7_LUMO_Energy_ev	-0.499
PM7_COSMO_Area_square_ang	180.21
PM7_COSMO_Volue_cubic_ang	179.53
PM7_Electron_Affinity_ev	0.499
PM7_Ionization_Energy_ev	8.947
PM7_Energy_Gap_ev	8.448
PM7_Global_Hardness_ev	4.224
PM7_Global_Softness_ev	0.23674242424242425
PM7_Chemical_Potential_ev	-4.723
PM7_Electronigativity_ev	4.723
PM7_Back_Donation_Energy_ev	-1.056
PM7_Electrophilicity_ev	2.640474550189394
OPENEYE_Name	2-amino-3~{H}-quinazolin-4-one
SMILES	c1ccc2c(c1)c(=O)[nH]c(n2)N
Canonical_SMILES	Nc1nc2ccccc2c(=O)[nH]1
InChI	1/C8H7N3O/c9-8-10-6-4-2-1-3-5(6)7(12)11-8/h1-4H,(H3,9,10,11,12)/f/h11H,9H2
InChI_3D	1S/C8H7N3O/c9-8-10-6-4-2-1-3-5(6)7(12)11-8/h1-4H,(H3,9,10,11,12)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,11,9,10,12/F:m/rA:19nCCCCCCCCNNNOHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;;s6d8;s7s8;s8;d7;s1;s2;s3;s4;s10;s11;s11;/rC:;0,1.0056,0;.8679,-.4977,0;.8679,1.5135,0;1.7371,0,0;1.7358,1.0056,0;2.6038,-.4989,0;3.4735,1.0079,0;2.6012,1.5123,0;3.4748,.0023,0;4.3394,1.5082,0;2.6037,-1.4989,0;-.4326,-.2506,0;-.4337,1.2543,0;.8677,-.9977,0;.8679,2.0135,0;3.9078,-.2477,0;4.7725,1.2583,0;4.3392,2.0082,0;
Duplicates	DB03780
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03780.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03780.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003750-0000003999/DB03780.sdf