CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183353 (98165)

Formula C₂₂H₁₈N₂O₆

MW 406.39

InChIKey GERFRGLZSWIWPW-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 51

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 3.6

logP 4.0681

PSA 92.91

MR 109.502

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -103.90296

PM7_Total_Energy_ev -5086.26804

PM7_Electronic_Energy_ev -42243.29856

PM7_Dipole_Debye 2.76338

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.071

PM7_LUMO_Energy_ev -1.256

PM7_COSMO_Area_square_ang 385.97

PM7_COSMO_Volue_cubic_ang 459.4

PM7_Electron_Affinity_ev 1.256

PM7_Ionization_Energy_ev 9.071

PM7_Energy_Gap_ev 7.815

PM7_Global_Hardness_ev 3.9075

PM7_Global_Softness_ev 0.2559181062060141

PM7_Chemical_Potential_ev -5.1635

PM7_Electronigativity_ev 5.1635

PM7_Back_Donation_Energy_ev -0.976875

PM7_Electrophilicity_ev 3.4116100127959053

OPENEYE_Name 6,7,8-trimethoxy-2-(2-phenoxy-3-pyridyl)-3,1-benzoxazin-4-one

SMILES c1ccc(cc1)Oc2c(cccn2)c3nc4c(cc(c(c4OC)OC)OC)c(=O)o3

Canonical_SMILES COc1c(OC)c(OC)cc2c1nc(oc2=O)c1cccnc1Oc1ccccc1

InChI 1/C22H18N2O6/c1-26-16-12-15-17(19(28-3)18(16)27-2)24-21(30-22(15)25)14-10-7-11-23-20(14)29-13-8-5-4-6-9-13/h4-12H,1-3H3

InChI_3D 1S/C22H18N2O6/c1-26-16-12-15-17(19(28-3)18(16)27-2)24-21(30-22(15)25)14-10-7-11-23-20(14)29-13-8-5-4-6-9-13/h4-12H,1-3H3

AuxInfo 1/0/N:20,22,21,1,2,3,4,6,7,5,9,8,13,10,11,14,12,16,15,17,18,19,23,24,25,28,30,29,27,26/E:(5,6)(8,9)/rA:48nCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;;s4;s5;d8;s11;d6s7;s8;d12;d14s15;d10;s10;s11;;;;d9s17;s12d18;d19;s18s19;s13s17;s14s20;s15s21;s16s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s20;s20;s20;s21;s21;s21;s22;s22;s22;/rC:7.8156,1.5068,0;7.8199,.5068,0;6.9503,2.0081,0;5.206,-3.0072,0;4.3422,-2.5034,0;6.9501,.003,0;6.0805,1.5043,0;.8679,.5079,0;6.0773,-2.506,0;4.3408,-1.5034,0;1.7358,0,0;1.7371,-1.0056,0;6.076,.4991,0;;.8679,-1.5033,0;0,-1.0056,0;5.2121,-1.0021,0;3.4748,-1.0033,0;2.6012,.5067,0;-1.732,-.0051,0;1.7334,-3.0036,0;-.8638,-2.5069,0;6.0848,-1.5009,0;2.6038,-1.5045,0;2.5985,1.5067,0;3.4735,.0023,0;5.2107,-.0021,0;-.8675,.4975,0;.8676,-2.5033,0;-.8653,-1.5069,0;8.2483,1.7574,0;8.2537,.258,0;6.9503,2.5081,0;5.2045,-3.5072,0;3.9088,-2.7527,0;6.9523,-.497,0;5.6478,1.7549,0;.8679,1.0079,0;6.5092,-2.7579,0;-1.4808,-.4374,0;-1.9833,.4272,0;-2.1643,-.2564,0;1.9836,-2.5706,0;1.4833,-3.4365,0;2.1664,-3.2537,0;-.3638,-2.5061,0;-.8631,-3.0069,0;-1.3638,-2.5076,0;

Duplicates ChEBI183353

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183353.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183353.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183353.sdf

Formula	C₂₂H₁₈N₂O₆
MW	406.39
InChIKey	GERFRGLZSWIWPW-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	51
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	3.6
logP	4.0681
PSA	92.91
MR	109.502
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-103.90296
PM7_Total_Energy_ev	-5086.26804
PM7_Electronic_Energy_ev	-42243.29856
PM7_Dipole_Debye	2.76338
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.071
PM7_LUMO_Energy_ev	-1.256
PM7_COSMO_Area_square_ang	385.97
PM7_COSMO_Volue_cubic_ang	459.4
PM7_Electron_Affinity_ev	1.256
PM7_Ionization_Energy_ev	9.071
PM7_Energy_Gap_ev	7.815
PM7_Global_Hardness_ev	3.9075
PM7_Global_Softness_ev	0.2559181062060141
PM7_Chemical_Potential_ev	-5.1635
PM7_Electronigativity_ev	5.1635
PM7_Back_Donation_Energy_ev	-0.976875
PM7_Electrophilicity_ev	3.4116100127959053
OPENEYE_Name	6,7,8-trimethoxy-2-(2-phenoxy-3-pyridyl)-3,1-benzoxazin-4-one
SMILES	c1ccc(cc1)Oc2c(cccn2)c3nc4c(cc(c(c4OC)OC)OC)c(=O)o3
Canonical_SMILES	COc1c(OC)c(OC)cc2c1nc(oc2=O)c1cccnc1Oc1ccccc1
InChI	1/C22H18N2O6/c1-26-16-12-15-17(19(28-3)18(16)27-2)24-21(30-22(15)25)14-10-7-11-23-20(14)29-13-8-5-4-6-9-13/h4-12H,1-3H3
InChI_3D	1S/C22H18N2O6/c1-26-16-12-15-17(19(28-3)18(16)27-2)24-21(30-22(15)25)14-10-7-11-23-20(14)29-13-8-5-4-6-9-13/h4-12H,1-3H3
AuxInfo	1/0/N:20,22,21,1,2,3,4,6,7,5,9,8,13,10,11,14,12,16,15,17,18,19,23,24,25,28,30,29,27,26/E:(5,6)(8,9)/rA:48nCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;;s4;s5;d8;s11;d6s7;s8;d12;d14s15;d10;s10;s11;;;;d9s17;s12d18;d19;s18s19;s13s17;s14s20;s15s21;s16s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s20;s20;s20;s21;s21;s21;s22;s22;s22;/rC:7.8156,1.5068,0;7.8199,.5068,0;6.9503,2.0081,0;5.206,-3.0072,0;4.3422,-2.5034,0;6.9501,.003,0;6.0805,1.5043,0;.8679,.5079,0;6.0773,-2.506,0;4.3408,-1.5034,0;1.7358,0,0;1.7371,-1.0056,0;6.076,.4991,0;;.8679,-1.5033,0;0,-1.0056,0;5.2121,-1.0021,0;3.4748,-1.0033,0;2.6012,.5067,0;-1.732,-.0051,0;1.7334,-3.0036,0;-.8638,-2.5069,0;6.0848,-1.5009,0;2.6038,-1.5045,0;2.5985,1.5067,0;3.4735,.0023,0;5.2107,-.0021,0;-.8675,.4975,0;.8676,-2.5033,0;-.8653,-1.5069,0;8.2483,1.7574,0;8.2537,.258,0;6.9503,2.5081,0;5.2045,-3.5072,0;3.9088,-2.7527,0;6.9523,-.497,0;5.6478,1.7549,0;.8679,1.0079,0;6.5092,-2.7579,0;-1.4808,-.4374,0;-1.9833,.4272,0;-2.1643,-.2564,0;1.9836,-2.5706,0;1.4833,-3.4365,0;2.1664,-3.2537,0;-.3638,-2.5061,0;-.8631,-3.0069,0;-1.3638,-2.5076,0;
Duplicates	ChEBI183353
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183353.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183353.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183353.sdf