CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190652 (2532902)

Formula C₁₈H₉Cl₂NO₄

MW 374.18

InChIKey IACJXLKDSGSLBH-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 25

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 3.83

logP 4.4324

PSA 69.4

MR 91.758

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -47.08487

PM7_Total_Energy_ev -4231.02285

PM7_Electronic_Energy_ev -30036.6516

PM7_Dipole_Debye 0.74746

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.011

PM7_LUMO_Energy_ev -1.984

PM7_COSMO_Area_square_ang 335.65

PM7_COSMO_Volue_cubic_ang 384.21

PM7_Electron_Affinity_ev 1.984

PM7_Ionization_Energy_ev 10.011

PM7_Energy_Gap_ev 8.027

PM7_Global_Hardness_ev 4.0135

PM7_Global_Softness_ev 0.24915908807773762

PM7_Chemical_Potential_ev -5.9975

PM7_Electronigativity_ev 5.9975

PM7_Back_Donation_Energy_ev -1.003375

PM7_Electrophilicity_ev 4.481126977700262

OPENEYE_Name 2-(3,6-dichloro-2-methoxy-phenyl)benzo[f][1,3]benzoxazole-4,9-dione

SMILES c1ccc2c(c1)C(=O)c3c(oc(n3)c4c(c(ccc4Cl)Cl)OC)C2=O

Canonical_SMILES COc1c(Cl)ccc(c1c1nc2c(o1)C(=O)c1c(C2=O)cccc1)Cl

InChI 1/C18H9Cl2NO4/c1-24-16-11(20)7-6-10(19)12(16)18-21-13-14(22)8-4-2-3-5-9(8)15(23)17(13)25-18/h2-7H,1H3

InChI_3D 1S/C18H9Cl2NO4/c1-24-16-11(20)7-6-10(19)12(16)18-21-13-14(22)8-4-2-3-5-9(8)15(23)17(13)25-18/h2-7H,1H3

AuxInfo 1/0/N:18,1,2,3,4,5,6,8,9,11,12,7,13,16,17,10,14,15,24,25,19,20,21,23,22/rA:34nCCCCCCCCCCCCCCCCCCNOOOOClClHHHHHHHHH/rB:d1;s1;s2;;d5;;d3;d4s8;s7;s5d7;s6d10;;d13;s7;s8s13;s9s14;;s13d15;d16;d17;s14s15;s10s18;s11;s12;s1;s2;s3;s4;s5;s6;s18;s18;s18;/rC:;.0051,1.0096,0;.8671,-.5065,0;.8772,1.5129,0;7.5301,1.3568,0;8.0334,.4866,0;6.0282,.4882,0;1.744,-.0048,0;1.7499,1.0008,0;6.5314,-.382,0;6.5301,1.3531,0;7.5366,-.3872,0;3.4868,-.0107,0;3.4876,.9907,0;5.0282,.4889,0;2.6071,-.5099,0;2.6189,1.5014,0;6.5276,-2.114,0;4.4389,-.3208,0;2.6004,-1.5099,0;2.6233,2.5014,0;4.4402,1.2993,0;6.0295,-1.2469,0;6.0295,2.2188,0;8.0372,-1.2529,0;-.4343,-.2478,0;-.4273,1.2607,0;.8649,-1.0065,0;.879,2.0129,0;7.7792,1.7903,0;8.5334,.4884,0;6.9611,-1.865,0;6.094,-2.3631,0;6.7766,-2.5476,0;

Duplicates CHEMBL5190652

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190652.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190652.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190652.sdf

Formula	C₁₈H₉Cl₂NO₄
MW	374.18
InChIKey	IACJXLKDSGSLBH-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	25
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	3.83
logP	4.4324
PSA	69.4
MR	91.758
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-47.08487
PM7_Total_Energy_ev	-4231.02285
PM7_Electronic_Energy_ev	-30036.6516
PM7_Dipole_Debye	0.74746
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.011
PM7_LUMO_Energy_ev	-1.984
PM7_COSMO_Area_square_ang	335.65
PM7_COSMO_Volue_cubic_ang	384.21
PM7_Electron_Affinity_ev	1.984
PM7_Ionization_Energy_ev	10.011
PM7_Energy_Gap_ev	8.027
PM7_Global_Hardness_ev	4.0135
PM7_Global_Softness_ev	0.24915908807773762
PM7_Chemical_Potential_ev	-5.9975
PM7_Electronigativity_ev	5.9975
PM7_Back_Donation_Energy_ev	-1.003375
PM7_Electrophilicity_ev	4.481126977700262
OPENEYE_Name	2-(3,6-dichloro-2-methoxy-phenyl)benzo[f][1,3]benzoxazole-4,9-dione
SMILES	c1ccc2c(c1)C(=O)c3c(oc(n3)c4c(c(ccc4Cl)Cl)OC)C2=O
Canonical_SMILES	COc1c(Cl)ccc(c1c1nc2c(o1)C(=O)c1c(C2=O)cccc1)Cl
InChI	1/C18H9Cl2NO4/c1-24-16-11(20)7-6-10(19)12(16)18-21-13-14(22)8-4-2-3-5-9(8)15(23)17(13)25-18/h2-7H,1H3
InChI_3D	1S/C18H9Cl2NO4/c1-24-16-11(20)7-6-10(19)12(16)18-21-13-14(22)8-4-2-3-5-9(8)15(23)17(13)25-18/h2-7H,1H3
AuxInfo	1/0/N:18,1,2,3,4,5,6,8,9,11,12,7,13,16,17,10,14,15,24,25,19,20,21,23,22/rA:34nCCCCCCCCCCCCCCCCCCNOOOOClClHHHHHHHHH/rB:d1;s1;s2;;d5;;d3;d4s8;s7;s5d7;s6d10;;d13;s7;s8s13;s9s14;;s13d15;d16;d17;s14s15;s10s18;s11;s12;s1;s2;s3;s4;s5;s6;s18;s18;s18;/rC:;.0051,1.0096,0;.8671,-.5065,0;.8772,1.5129,0;7.5301,1.3568,0;8.0334,.4866,0;6.0282,.4882,0;1.744,-.0048,0;1.7499,1.0008,0;6.5314,-.382,0;6.5301,1.3531,0;7.5366,-.3872,0;3.4868,-.0107,0;3.4876,.9907,0;5.0282,.4889,0;2.6071,-.5099,0;2.6189,1.5014,0;6.5276,-2.114,0;4.4389,-.3208,0;2.6004,-1.5099,0;2.6233,2.5014,0;4.4402,1.2993,0;6.0295,-1.2469,0;6.0295,2.2188,0;8.0372,-1.2529,0;-.4343,-.2478,0;-.4273,1.2607,0;.8649,-1.0065,0;.879,2.0129,0;7.7792,1.7903,0;8.5334,.4884,0;6.9611,-1.865,0;6.094,-2.3631,0;6.7766,-2.5476,0;
Duplicates	CHEMBL5190652
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190652.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190652.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190652.sdf