CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103557 (3662)

Formula C₉H₇NO₃

MW 177.16

InChIKey SEBBJSHIWNPSHY-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 20

Number_Heavy_Atoms 13

Number_Rings 2

Number_Bonds 21

Rotat_Bonds 1

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.71

logP 1.1966

PSA 52.33

MR 46.771

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -60.12355

PM7_Total_Energy_ev -2270.81133

PM7_Electronic_Energy_ev -11525.71424

PM7_Dipole_Debye 7.21288

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.469

PM7_LUMO_Energy_ev -1.614

PM7_COSMO_Area_square_ang 194.23

PM7_COSMO_Volue_cubic_ang 194.79

PM7_Electron_Affinity_ev 1.614

PM7_Ionization_Energy_ev 9.469

PM7_Energy_Gap_ev 7.855

PM7_Global_Hardness_ev 3.9275

PM7_Global_Softness_ev 0.2546148949713558

PM7_Chemical_Potential_ev -5.5415

PM7_Electronigativity_ev 5.5415

PM7_Back_Donation_Energy_ev -0.981875

PM7_Electrophilicity_ev 3.909385391470401

OPENEYE_Name 6-methoxy-1,3-benzoxazin-2-one

SMILES c1cc(cc2c1oc(=O)nc2)OC

Canonical_SMILES COc1ccc2c(c1)cnc(=O)o2

InChI 1/C9H7NO3/c1-12-7-2-3-8-6(4-7)5-10-9(11)13-8/h2-5H,1H3

InChI_3D 1S/C9H7NO3/c1-12-7-2-3-8-6(4-7)5-10-9(11)13-8/h2-5H,1H3

AuxInfo 1/0/N:9,2,1,3,7,4,6,5,8,10,11,13,12/rA:20nCCCCCCCCCNOOOHHHHHHH/rB:d1;;s3;s1d4;s2d3;s4;;;d7s8;d8;s5s8;s6s9;s1;s2;s3;s7;s9;s9;s9;/rC:.8679,1.5135,0;0,1.0056,0;.8679,-.4977,0;1.7371,0,0;1.7358,1.0056,0;;2.6038,-.4989,0;3.4735,1.0079,0;-.8638,-1.5013,0;3.4748,.0023,0;4.3394,1.5082,0;2.6012,1.5123,0;-.8653,-.5013,0;.8679,2.0135,0;-.4337,1.2543,0;.8677,-.9977,0;2.6038,-.9989,0;-.3638,-1.5005,0;-1.3638,-1.502,0;-.8631,-2.0013,0;

Duplicates CHEMBL103557

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103557.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103557.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103557.sdf

Formula	C₉H₇NO₃
MW	177.16
InChIKey	SEBBJSHIWNPSHY-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	20
Number_Heavy_Atoms	13
Number_Rings	2
Number_Bonds	21
Rotat_Bonds	1
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.71
logP	1.1966
PSA	52.33
MR	46.771
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-60.12355
PM7_Total_Energy_ev	-2270.81133
PM7_Electronic_Energy_ev	-11525.71424
PM7_Dipole_Debye	7.21288
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.469
PM7_LUMO_Energy_ev	-1.614
PM7_COSMO_Area_square_ang	194.23
PM7_COSMO_Volue_cubic_ang	194.79
PM7_Electron_Affinity_ev	1.614
PM7_Ionization_Energy_ev	9.469
PM7_Energy_Gap_ev	7.855
PM7_Global_Hardness_ev	3.9275
PM7_Global_Softness_ev	0.2546148949713558
PM7_Chemical_Potential_ev	-5.5415
PM7_Electronigativity_ev	5.5415
PM7_Back_Donation_Energy_ev	-0.981875
PM7_Electrophilicity_ev	3.909385391470401
OPENEYE_Name	6-methoxy-1,3-benzoxazin-2-one
SMILES	c1cc(cc2c1oc(=O)nc2)OC
Canonical_SMILES	COc1ccc2c(c1)cnc(=O)o2
InChI	1/C9H7NO3/c1-12-7-2-3-8-6(4-7)5-10-9(11)13-8/h2-5H,1H3
InChI_3D	1S/C9H7NO3/c1-12-7-2-3-8-6(4-7)5-10-9(11)13-8/h2-5H,1H3
AuxInfo	1/0/N:9,2,1,3,7,4,6,5,8,10,11,13,12/rA:20nCCCCCCCCCNOOOHHHHHHH/rB:d1;;s3;s1d4;s2d3;s4;;;d7s8;d8;s5s8;s6s9;s1;s2;s3;s7;s9;s9;s9;/rC:.8679,1.5135,0;0,1.0056,0;.8679,-.4977,0;1.7371,0,0;1.7358,1.0056,0;;2.6038,-.4989,0;3.4735,1.0079,0;-.8638,-1.5013,0;3.4748,.0023,0;4.3394,1.5082,0;2.6012,1.5123,0;-.8653,-.5013,0;.8679,2.0135,0;-.4337,1.2543,0;.8677,-.9977,0;2.6038,-.9989,0;-.3638,-1.5005,0;-1.3638,-1.502,0;-.8631,-2.0013,0;
Duplicates	CHEMBL103557
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103557.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103557.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103557.sdf