CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02690 (2968)

Formula C₉H₈N₂O₂

MW 176.17

InChIKey YJDAOHJWLUNFLX-WXRBYKJCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 21

Number_Heavy_Atoms 13

Number_Rings 2

Number_Bonds 22

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.29

logP 0.9371

PSA 65.98

MR 49.3527

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -45.39986

PM7_Total_Energy_ev -2176.5501

PM7_Electronic_Energy_ev -11608.48045

PM7_Dipole_Debye 1.43912

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.935

PM7_LUMO_Energy_ev -0.839

PM7_COSMO_Area_square_ang 194.99

PM7_COSMO_Volue_cubic_ang 197.3

PM7_Electron_Affinity_ev 0.839

PM7_Ionization_Energy_ev 8.935

PM7_Energy_Gap_ev 8.096

PM7_Global_Hardness_ev 4.048

PM7_Global_Softness_ev 0.24703557312252963

PM7_Chemical_Potential_ev -4.887

PM7_Electronigativity_ev 4.887

PM7_Back_Donation_Energy_ev -1.012

PM7_Electrophilicity_ev 2.9499467638339922

OPENEYE_Name 8-hydroxy-2-methyl-3~{H}-quinazolin-4-one

SMILES c1cc2c(c(c1)O)nc([nH]c2=O)C

Canonical_SMILES Cc1nc2c(O)cccc2c(=O)[nH]1

InChI 1/C9H8N2O2/c1-5-10-8-6(9(13)11-5)3-2-4-7(8)12/h2-4,12H,1H3,(H,10,11,13)/f/h11H

InChI_3D 1S/C9H8N2O2/c1-5-10-8-6(9(13)11-5)3-2-4-7(8)12/h2-4,12H,1H3,(H,10,11,13)

AuxInfo 1/1/N:9,1,2,3,8,4,6,5,7,10,11,13,12/F:m/rA:21nCCCCCCCCCNNOOHHHHHHHH/rB:d1;s1;s2;d4;d3s5;s4;;s8;s5d8;s7s8;d7;s6;s1;s2;s3;s9;s9;s9;s11;s13;/rC:;.8679,-.4977,0;0,1.0056,0;1.7371,0,0;1.7358,1.0056,0;.8679,1.5135,0;2.6038,-.4989,0;3.4735,1.0079,0;4.3394,1.5082,0;2.6012,1.5123,0;3.4748,.0023,0;2.6037,-1.4989,0;.8679,2.5135,0;-.4326,-.2506,0;.8677,-.9977,0;-.4337,1.2543,0;4.0892,1.9411,0;4.5895,1.0752,0;4.7723,1.7583,0;3.9078,-.2477,0;.4349,2.7635,0;

Duplicates DB02690

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02690.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02690.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02690.sdf

Formula	C₉H₈N₂O₂
MW	176.17
InChIKey	YJDAOHJWLUNFLX-WXRBYKJCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	21
Number_Heavy_Atoms	13
Number_Rings	2
Number_Bonds	22
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.29
logP	0.9371
PSA	65.98
MR	49.3527
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-45.39986
PM7_Total_Energy_ev	-2176.5501
PM7_Electronic_Energy_ev	-11608.48045
PM7_Dipole_Debye	1.43912
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.935
PM7_LUMO_Energy_ev	-0.839
PM7_COSMO_Area_square_ang	194.99
PM7_COSMO_Volue_cubic_ang	197.3
PM7_Electron_Affinity_ev	0.839
PM7_Ionization_Energy_ev	8.935
PM7_Energy_Gap_ev	8.096
PM7_Global_Hardness_ev	4.048
PM7_Global_Softness_ev	0.24703557312252963
PM7_Chemical_Potential_ev	-4.887
PM7_Electronigativity_ev	4.887
PM7_Back_Donation_Energy_ev	-1.012
PM7_Electrophilicity_ev	2.9499467638339922
OPENEYE_Name	8-hydroxy-2-methyl-3~{H}-quinazolin-4-one
SMILES	c1cc2c(c(c1)O)nc([nH]c2=O)C
Canonical_SMILES	Cc1nc2c(O)cccc2c(=O)[nH]1
InChI	1/C9H8N2O2/c1-5-10-8-6(9(13)11-5)3-2-4-7(8)12/h2-4,12H,1H3,(H,10,11,13)/f/h11H
InChI_3D	1S/C9H8N2O2/c1-5-10-8-6(9(13)11-5)3-2-4-7(8)12/h2-4,12H,1H3,(H,10,11,13)
AuxInfo	1/1/N:9,1,2,3,8,4,6,5,7,10,11,13,12/F:m/rA:21nCCCCCCCCCNNOOHHHHHHHH/rB:d1;s1;s2;d4;d3s5;s4;;s8;s5d8;s7s8;d7;s6;s1;s2;s3;s9;s9;s9;s11;s13;/rC:;.8679,-.4977,0;0,1.0056,0;1.7371,0,0;1.7358,1.0056,0;.8679,1.5135,0;2.6038,-.4989,0;3.4735,1.0079,0;4.3394,1.5082,0;2.6012,1.5123,0;3.4748,.0023,0;2.6037,-1.4989,0;.8679,2.5135,0;-.4326,-.2506,0;.8677,-.9977,0;-.4337,1.2543,0;4.0892,1.9411,0;4.5895,1.0752,0;4.7723,1.7583,0;3.9078,-.2477,0;.4349,2.7635,0;
Duplicates	DB02690
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02690.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02690.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/DB02690.sdf