CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101963 (2113)

Formula C₉H₁₀N₂O₂

MW 178.19

InChIKey PZCCEXVZWLTVHH-PZWAIHAUNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 23

Number_Heavy_Atoms 13

Number_Rings 2

Number_Bonds 24

Rotat_Bonds 1

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.51

logP 1.7971

PSA 50.36

MR 55.3324

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -51.35498

PM7_Total_Energy_ev -2203.46488

PM7_Electronic_Energy_ev -11943.39169

PM7_Dipole_Debye 4.79182

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.533

PM7_LUMO_Energy_ev -0.403

PM7_COSMO_Area_square_ang 201.61

PM7_COSMO_Volue_cubic_ang 202.81

PM7_Electron_Affinity_ev 0.403

PM7_Ionization_Energy_ev 8.533

PM7_Energy_Gap_ev 8.13

PM7_Global_Hardness_ev 4.065

PM7_Global_Softness_ev 0.24600246002460024

PM7_Chemical_Potential_ev -4.468

PM7_Electronigativity_ev 4.468

PM7_Back_Donation_Energy_ev -1.01625

PM7_Electrophilicity_ev 2.4554765067650677

OPENEYE_Name 6-methoxy-3,4-dihydro-1~{H}-quinazolin-2-one

SMILES c1cc(cc2c1NC(=O)NC2)OC

Canonical_SMILES COc1ccc2c(c1)CNC(=O)N2

InChI 1/C9H10N2O2/c1-13-7-2-3-8-6(4-7)5-10-9(12)11-8/h2-4H,5H2,1H3,(H2,10,11,12)/f/h10-11H

InChI_3D 1S/C9H10N2O2/c1-13-7-2-3-8-6(4-7)5-10-9(12)11-8/h2-4H,5H2,1H3,(H2,10,11,12)

AuxInfo 1/1/N:9,2,1,3,8,4,6,5,7,11,10,12,13/F:m/rA:23nCCCCCCCCCNNOOHHHHHHHHHH/rB:d1;;s3;s1d4;s2d3;;s4;;s5s7;s7s8;d7;s6s9;s1;s2;s3;s8;s8;s9;s9;s9;s10;s11;/rC:.8679,1.5135,0;0,1.0056,0;.8679,-.4977,0;1.7371,0,0;1.7358,1.0056,0;;3.4735,1.0079,0;2.6038,-.4989,0;-.8638,-1.5013,0;2.6012,1.5123,0;3.4748,.0023,0;4.3394,1.5082,0;-.8653,-.5013,0;.8679,2.0135,0;-.4337,1.2543,0;.8677,-.9977,0;2.925,-.8821,0;2.2826,-.882,0;-.3638,-1.5005,0;-1.3638,-1.502,0;-.8631,-2.0013,0;2.5998,2.0123,0;3.9078,-.2477,0;

Duplicates CHEMBL101963

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101963.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101963.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101963.sdf

Formula	C₉H₁₀N₂O₂
MW	178.19
InChIKey	PZCCEXVZWLTVHH-PZWAIHAUNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	23
Number_Heavy_Atoms	13
Number_Rings	2
Number_Bonds	24
Rotat_Bonds	1
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.51
logP	1.7971
PSA	50.36
MR	55.3324
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-51.35498
PM7_Total_Energy_ev	-2203.46488
PM7_Electronic_Energy_ev	-11943.39169
PM7_Dipole_Debye	4.79182
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.533
PM7_LUMO_Energy_ev	-0.403
PM7_COSMO_Area_square_ang	201.61
PM7_COSMO_Volue_cubic_ang	202.81
PM7_Electron_Affinity_ev	0.403
PM7_Ionization_Energy_ev	8.533
PM7_Energy_Gap_ev	8.13
PM7_Global_Hardness_ev	4.065
PM7_Global_Softness_ev	0.24600246002460024
PM7_Chemical_Potential_ev	-4.468
PM7_Electronigativity_ev	4.468
PM7_Back_Donation_Energy_ev	-1.01625
PM7_Electrophilicity_ev	2.4554765067650677
OPENEYE_Name	6-methoxy-3,4-dihydro-1~{H}-quinazolin-2-one
SMILES	c1cc(cc2c1NC(=O)NC2)OC
Canonical_SMILES	COc1ccc2c(c1)CNC(=O)N2
InChI	1/C9H10N2O2/c1-13-7-2-3-8-6(4-7)5-10-9(12)11-8/h2-4H,5H2,1H3,(H2,10,11,12)/f/h10-11H
InChI_3D	1S/C9H10N2O2/c1-13-7-2-3-8-6(4-7)5-10-9(12)11-8/h2-4H,5H2,1H3,(H2,10,11,12)
AuxInfo	1/1/N:9,2,1,3,8,4,6,5,7,11,10,12,13/F:m/rA:23nCCCCCCCCCNNOOHHHHHHHHHH/rB:d1;;s3;s1d4;s2d3;;s4;;s5s7;s7s8;d7;s6s9;s1;s2;s3;s8;s8;s9;s9;s9;s10;s11;/rC:.8679,1.5135,0;0,1.0056,0;.8679,-.4977,0;1.7371,0,0;1.7358,1.0056,0;;3.4735,1.0079,0;2.6038,-.4989,0;-.8638,-1.5013,0;2.6012,1.5123,0;3.4748,.0023,0;4.3394,1.5082,0;-.8653,-.5013,0;.8679,2.0135,0;-.4337,1.2543,0;.8677,-.9977,0;2.925,-.8821,0;2.2826,-.882,0;-.3638,-1.5005,0;-1.3638,-1.502,0;-.8631,-2.0013,0;2.5998,2.0123,0;3.9078,-.2477,0;
Duplicates	CHEMBL101963
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101963.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101963.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101750-0000101999/CHEMBL101963.sdf