CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185077 (2526833)

Formula C₁₉H₁₃NO₅

MW 335.32

InChIKey CUCSWSUCXQVFKZ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 41

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.45

logP 3.1342

PSA 78.63

MR 88.23

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -72.51054

PM7_Total_Energy_ev -4169.12751

PM7_Electronic_Energy_ev -29132.85262

PM7_Dipole_Debye 3.55658

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.126

PM7_LUMO_Energy_ev -1.926

PM7_COSMO_Area_square_ang 340.89

PM7_COSMO_Volue_cubic_ang 371.56

PM7_Electron_Affinity_ev 1.926

PM7_Ionization_Energy_ev 9.126

PM7_Energy_Gap_ev 7.2

PM7_Global_Hardness_ev 3.6

PM7_Global_Softness_ev 0.2777777777777778

PM7_Chemical_Potential_ev -5.526

PM7_Electronigativity_ev 5.526

PM7_Back_Donation_Energy_ev -0.9

PM7_Electrophilicity_ev 4.241205

OPENEYE_Name 2-(3,5-dimethoxyphenyl)benzo[f][1,3]benzoxazole-4,9-dione

SMILES c1ccc2c(c1)C(=O)c3c(oc(n3)c4cc(cc(c4)OC)OC)C2=O

Canonical_SMILES COc1cc(OC)cc(c1)c1nc2c(o1)C(=O)c1c(C2=O)cccc1

InChI 1/C19H13NO5/c1-23-11-7-10(8-12(9-11)24-2)19-20-15-16(21)13-5-3-4-6-14(13)17(22)18(15)25-19/h3-9H,1-2H3

InChI_3D 1S/C19H13NO5/c1-23-11-7-10(8-12(9-11)24-2)19-20-15-16(21)13-5-3-4-6-14(13)17(22)18(15)25-19/h3-9H,1-2H3

AuxInfo 1/0/N:18,19,1,2,3,4,5,6,7,8,11,12,9,10,13,16,17,14,15,20,21,22,24,25,23/E:(1,2)(7,8)(11,12)(23,24)/rA:38nCCCCCCCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHH/rB:d1;s1;s2;;;;d5s6;d3;d4s9;s5d7;d6s7;;d13;s8;s9s13;s10s14;;;s13d15;d16;d17;s14s15;s11s18;s12s19;s1;s2;s3;s4;s5;s6;s7;s18;s18;s18;s19;s19;s19;/rC:;.0051,1.0096,0;.8671,-.5065,0;.8772,1.5129,0;6.5288,-.3775,0;6.5327,1.3576,0;8.0334,.4868,0;6.0282,.4882,0;1.744,-.0048,0;1.7499,1.0008,0;7.5289,-.3826,0;7.5378,1.3613,0;3.4868,-.0107,0;3.4876,.9907,0;5.0282,.4889,0;2.6071,-.5099,0;2.6189,1.5014,0;9.0257,-1.2541,0;7.5416,3.0934,0;4.4389,-.3208,0;2.6004,-1.5099,0;2.6233,2.5014,0;4.4402,1.2993,0;8.0257,-1.2504,0;8.0397,2.2263,0;-.4343,-.2478,0;-.4273,1.2607,0;.8649,-1.0065,0;.879,2.0129,0;6.2779,-.81,0;6.2824,1.7904,0;8.5333,.4843,0;9.0275,-.7541,0;9.0239,-1.7541,0;9.5257,-1.2559,0;7.1081,2.8443,0;7.9752,3.3424,0;7.2926,3.5269,0;

Duplicates CHEMBL5185077

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185077.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185077.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185077.sdf

Formula	C₁₉H₁₃NO₅
MW	335.32
InChIKey	CUCSWSUCXQVFKZ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	41
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.45
logP	3.1342
PSA	78.63
MR	88.23
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-72.51054
PM7_Total_Energy_ev	-4169.12751
PM7_Electronic_Energy_ev	-29132.85262
PM7_Dipole_Debye	3.55658
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.126
PM7_LUMO_Energy_ev	-1.926
PM7_COSMO_Area_square_ang	340.89
PM7_COSMO_Volue_cubic_ang	371.56
PM7_Electron_Affinity_ev	1.926
PM7_Ionization_Energy_ev	9.126
PM7_Energy_Gap_ev	7.2
PM7_Global_Hardness_ev	3.6
PM7_Global_Softness_ev	0.2777777777777778
PM7_Chemical_Potential_ev	-5.526
PM7_Electronigativity_ev	5.526
PM7_Back_Donation_Energy_ev	-0.9
PM7_Electrophilicity_ev	4.241205
OPENEYE_Name	2-(3,5-dimethoxyphenyl)benzo[f][1,3]benzoxazole-4,9-dione
SMILES	c1ccc2c(c1)C(=O)c3c(oc(n3)c4cc(cc(c4)OC)OC)C2=O
Canonical_SMILES	COc1cc(OC)cc(c1)c1nc2c(o1)C(=O)c1c(C2=O)cccc1
InChI	1/C19H13NO5/c1-23-11-7-10(8-12(9-11)24-2)19-20-15-16(21)13-5-3-4-6-14(13)17(22)18(15)25-19/h3-9H,1-2H3
InChI_3D	1S/C19H13NO5/c1-23-11-7-10(8-12(9-11)24-2)19-20-15-16(21)13-5-3-4-6-14(13)17(22)18(15)25-19/h3-9H,1-2H3
AuxInfo	1/0/N:18,19,1,2,3,4,5,6,7,8,11,12,9,10,13,16,17,14,15,20,21,22,24,25,23/E:(1,2)(7,8)(11,12)(23,24)/rA:38nCCCCCCCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHH/rB:d1;s1;s2;;;;d5s6;d3;d4s9;s5d7;d6s7;;d13;s8;s9s13;s10s14;;;s13d15;d16;d17;s14s15;s11s18;s12s19;s1;s2;s3;s4;s5;s6;s7;s18;s18;s18;s19;s19;s19;/rC:;.0051,1.0096,0;.8671,-.5065,0;.8772,1.5129,0;6.5288,-.3775,0;6.5327,1.3576,0;8.0334,.4868,0;6.0282,.4882,0;1.744,-.0048,0;1.7499,1.0008,0;7.5289,-.3826,0;7.5378,1.3613,0;3.4868,-.0107,0;3.4876,.9907,0;5.0282,.4889,0;2.6071,-.5099,0;2.6189,1.5014,0;9.0257,-1.2541,0;7.5416,3.0934,0;4.4389,-.3208,0;2.6004,-1.5099,0;2.6233,2.5014,0;4.4402,1.2993,0;8.0257,-1.2504,0;8.0397,2.2263,0;-.4343,-.2478,0;-.4273,1.2607,0;.8649,-1.0065,0;.879,2.0129,0;6.2779,-.81,0;6.2824,1.7904,0;8.5333,.4843,0;9.0275,-.7541,0;9.0239,-1.7541,0;9.5257,-1.2559,0;7.1081,2.8443,0;7.9752,3.3424,0;7.2926,3.5269,0;
Duplicates	CHEMBL5185077
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185077.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185077.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185077.sdf