CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198688 (2541611)

Formula C₁₈H₁₁NO₄

MW 305.29

InChIKey WSRUDAMGJHGTLQ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 23

Number_Rings 4

Number_Bonds 37

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.6

logP 3.1256

PSA 69.4

MR 81.738

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -33.65884

PM7_Total_Energy_ev -3724.21721

PM7_Electronic_Energy_ev -24987.34202

PM7_Dipole_Debye 2.41525

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.366

PM7_LUMO_Energy_ev -1.956

PM7_COSMO_Area_square_ang 311.21

PM7_COSMO_Volue_cubic_ang 336.02

PM7_Electron_Affinity_ev 1.956

PM7_Ionization_Energy_ev 9.366

PM7_Energy_Gap_ev 7.41

PM7_Global_Hardness_ev 3.705

PM7_Global_Softness_ev 0.2699055330634278

PM7_Chemical_Potential_ev -5.661

PM7_Electronigativity_ev 5.661

PM7_Back_Donation_Energy_ev -0.92625

PM7_Electrophilicity_ev 4.324820647773279

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

SMILES c1ccc2c(c1)C(=O)c3c(oc(n3)c4cccc(c4)OC)C2=O

Canonical_SMILES COc1cccc(c1)c1nc2c(o1)C(=O)c1c(C2=O)cccc1

InChI 1/C18H11NO4/c1-22-11-6-4-5-10(9-11)18-19-14-15(20)12-7-2-3-8-13(12)16(21)17(14)23-18/h2-9H,1H3

InChI_3D 1S/C18H11NO4/c1-22-11-6-4-5-10(9-11)18-19-14-15(20)12-7-2-3-8-13(12)16(21)17(14)23-18/h2-9H,1H3

AuxInfo 1/0/N:18,1,2,3,4,7,5,6,8,9,12,10,11,13,16,17,14,15,19,20,21,23,22/rA:34nCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHH/rB:d1;;d3;s1;s2;s3;;s4d8;d5;d6s10;d7s8;;d13;s9;s10s13;s11s14;;s13d15;d16;d17;s14s15;s12s18;s1;s2;s3;s4;s5;s6;s7;s8;s18;s18;s18;/rC:;.0051,1.0096,0;7.5289,-.3826,0;6.5288,-.3775,0;.8671,-.5065,0;.8772,1.5129,0;8.0334,.4868,0;6.5327,1.3576,0;6.0282,.4882,0;1.744,-.0048,0;1.7499,1.0008,0;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;9.0397,2.2241,0;4.4389,-.3208,0;2.6004,-1.5099,0;2.6233,2.5014,0;4.4402,1.2993,0;8.0397,2.2263,0;-.4343,-.2478,0;-.4273,1.2607,0;7.7773,-.8165,0;6.2779,-.81,0;.8649,-1.0065,0;.879,2.0129,0;8.5333,.4843,0;6.2824,1.7904,0;9.0386,1.7241,0;9.0408,2.7241,0;9.5397,2.223,0;

Duplicates CHEMBL5198688

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198688.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198688.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198688.sdf

Formula	C₁₈H₁₁NO₄
MW	305.29
InChIKey	WSRUDAMGJHGTLQ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	23
Number_Rings	4
Number_Bonds	37
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.6
logP	3.1256
PSA	69.4
MR	81.738
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-33.65884
PM7_Total_Energy_ev	-3724.21721
PM7_Electronic_Energy_ev	-24987.34202
PM7_Dipole_Debye	2.41525
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.366
PM7_LUMO_Energy_ev	-1.956
PM7_COSMO_Area_square_ang	311.21
PM7_COSMO_Volue_cubic_ang	336.02
PM7_Electron_Affinity_ev	1.956
PM7_Ionization_Energy_ev	9.366
PM7_Energy_Gap_ev	7.41
PM7_Global_Hardness_ev	3.705
PM7_Global_Softness_ev	0.2699055330634278
PM7_Chemical_Potential_ev	-5.661
PM7_Electronigativity_ev	5.661
PM7_Back_Donation_Energy_ev	-0.92625
PM7_Electrophilicity_ev	4.324820647773279
OPENEYE_Name	2-(3-methoxyphenyl)benzo[f][1,3]benzoxazole-4,9-dione
SMILES	c1ccc2c(c1)C(=O)c3c(oc(n3)c4cccc(c4)OC)C2=O
Canonical_SMILES	COc1cccc(c1)c1nc2c(o1)C(=O)c1c(C2=O)cccc1
InChI	1/C18H11NO4/c1-22-11-6-4-5-10(9-11)18-19-14-15(20)12-7-2-3-8-13(12)16(21)17(14)23-18/h2-9H,1H3
InChI_3D	1S/C18H11NO4/c1-22-11-6-4-5-10(9-11)18-19-14-15(20)12-7-2-3-8-13(12)16(21)17(14)23-18/h2-9H,1H3
AuxInfo	1/0/N:18,1,2,3,4,7,5,6,8,9,12,10,11,13,16,17,14,15,19,20,21,23,22/rA:34nCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHH/rB:d1;;d3;s1;s2;s3;;s4d8;d5;d6s10;d7s8;;d13;s9;s10s13;s11s14;;s13d15;d16;d17;s14s15;s12s18;s1;s2;s3;s4;s5;s6;s7;s8;s18;s18;s18;/rC:;.0051,1.0096,0;7.5289,-.3826,0;6.5288,-.3775,0;.8671,-.5065,0;.8772,1.5129,0;8.0334,.4868,0;6.5327,1.3576,0;6.0282,.4882,0;1.744,-.0048,0;1.7499,1.0008,0;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;9.0397,2.2241,0;4.4389,-.3208,0;2.6004,-1.5099,0;2.6233,2.5014,0;4.4402,1.2993,0;8.0397,2.2263,0;-.4343,-.2478,0;-.4273,1.2607,0;7.7773,-.8165,0;6.2779,-.81,0;.8649,-1.0065,0;.879,2.0129,0;8.5333,.4843,0;6.2824,1.7904,0;9.0386,1.7241,0;9.0408,2.7241,0;9.5397,2.223,0;
Duplicates	CHEMBL5198688
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198688.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198688.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198688.sdf