CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193258 (2535737)

Formula C₁₈H₁₀ClNO₄

MW 339.73

InChIKey OFZDDJJIRNPDBQ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 24

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 3.21

logP 3.779

PSA 69.4

MR 86.748

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -40.33026

PM7_Total_Energy_ev -3977.6328

PM7_Electronic_Energy_ev -27192.63684

PM7_Dipole_Debye 3.79161

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.354

PM7_LUMO_Energy_ev -1.971

PM7_COSMO_Area_square_ang 327.6

PM7_COSMO_Volue_cubic_ang 359.75

PM7_Electron_Affinity_ev 1.971

PM7_Ionization_Energy_ev 9.354

PM7_Energy_Gap_ev 7.383

PM7_Global_Hardness_ev 3.6915

PM7_Global_Softness_ev 0.27089259108763375

PM7_Chemical_Potential_ev -5.6625

PM7_Electronigativity_ev 5.6625

PM7_Back_Donation_Energy_ev -0.922875

PM7_Electrophilicity_ev 4.342937322226737

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

SMILES c1ccc2c(c1)C(=O)c3c(oc(n3)c4cc(ccc4Cl)OC)C2=O

Canonical_SMILES COc1ccc(c(c1)c1nc2c(o1)C(=O)c1c(C2=O)cccc1)Cl

InChI 1/C18H10ClNO4/c1-23-9-6-7-13(19)12(8-9)18-20-14-15(21)10-4-2-3-5-11(10)16(22)17(14)24-18/h2-8H,1H3

InChI_3D 1S/C18H10ClNO4/c1-23-9-6-7-13(19)12(8-9)18-20-14-15(21)10-4-2-3-5-11(10)16(22)17(14)24-18/h2-8H,1H3

AuxInfo 1/0/N:18,1,2,3,4,5,6,7,11,9,10,8,12,13,16,17,14,15,24,19,20,21,23,22/rA:34nCCCCCCCCCCCCCCCCCCNOOOOClHHHHHHHHHH/rB:d1;s1;s2;;d5;;s7;d3;d4s9;s5d7;s6d8;;d13;s8;s9s13;s10s14;;s13d15;d16;d17;s14s15;s11s18;s12;s1;s2;s3;s4;s5;s6;s7;s18;s18;s18;/rC:;.0051,1.0096,0;.8671,-.5065,0;.8772,1.5129,0;8.0333,.4778,0;7.5339,1.3501,0;6.5276,-.3842,0;6.0282,.4882,0;1.744,-.0048,0;1.7499,1.0008,0;7.5276,-.385,0;6.5288,1.3598,0;3.4868,-.0107,0;3.4876,.9907,0;5.0282,.4889,0;2.6071,-.5099,0;2.6189,1.5014,0;7.5212,-2.117,0;4.4389,-.3208,0;2.6004,-1.5099,0;2.6233,2.5014,0;4.4402,1.2993,0;8.0244,-1.2528,0;6.032,2.2276,0;-.4343,-.2478,0;-.4273,1.2607,0;.8649,-1.0065,0;.879,2.0129,0;8.5333,.4752,0;7.7868,1.7815,0;6.2766,-.8167,0;7.0892,-1.8654,0;7.9533,-2.3686,0;7.2697,-2.5491,0;

Duplicates CHEMBL5193258

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193258.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193258.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193258.sdf

Formula	C₁₈H₁₀ClNO₄
MW	339.73
InChIKey	OFZDDJJIRNPDBQ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	24
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	3.21
logP	3.779
PSA	69.4
MR	86.748
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-40.33026
PM7_Total_Energy_ev	-3977.6328
PM7_Electronic_Energy_ev	-27192.63684
PM7_Dipole_Debye	3.79161
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.354
PM7_LUMO_Energy_ev	-1.971
PM7_COSMO_Area_square_ang	327.6
PM7_COSMO_Volue_cubic_ang	359.75
PM7_Electron_Affinity_ev	1.971
PM7_Ionization_Energy_ev	9.354
PM7_Energy_Gap_ev	7.383
PM7_Global_Hardness_ev	3.6915
PM7_Global_Softness_ev	0.27089259108763375
PM7_Chemical_Potential_ev	-5.6625
PM7_Electronigativity_ev	5.6625
PM7_Back_Donation_Energy_ev	-0.922875
PM7_Electrophilicity_ev	4.342937322226737
OPENEYE_Name	2-(2-chloro-5-methoxy-phenyl)benzo[f][1,3]benzoxazole-4,9-dione
SMILES	c1ccc2c(c1)C(=O)c3c(oc(n3)c4cc(ccc4Cl)OC)C2=O
Canonical_SMILES	COc1ccc(c(c1)c1nc2c(o1)C(=O)c1c(C2=O)cccc1)Cl
InChI	1/C18H10ClNO4/c1-23-9-6-7-13(19)12(8-9)18-20-14-15(21)10-4-2-3-5-11(10)16(22)17(14)24-18/h2-8H,1H3
InChI_3D	1S/C18H10ClNO4/c1-23-9-6-7-13(19)12(8-9)18-20-14-15(21)10-4-2-3-5-11(10)16(22)17(14)24-18/h2-8H,1H3
AuxInfo	1/0/N:18,1,2,3,4,5,6,7,11,9,10,8,12,13,16,17,14,15,24,19,20,21,23,22/rA:34nCCCCCCCCCCCCCCCCCCNOOOOClHHHHHHHHHH/rB:d1;s1;s2;;d5;;s7;d3;d4s9;s5d7;s6d8;;d13;s8;s9s13;s10s14;;s13d15;d16;d17;s14s15;s11s18;s12;s1;s2;s3;s4;s5;s6;s7;s18;s18;s18;/rC:;.0051,1.0096,0;.8671,-.5065,0;.8772,1.5129,0;8.0333,.4778,0;7.5339,1.3501,0;6.5276,-.3842,0;6.0282,.4882,0;1.744,-.0048,0;1.7499,1.0008,0;7.5276,-.385,0;6.5288,1.3598,0;3.4868,-.0107,0;3.4876,.9907,0;5.0282,.4889,0;2.6071,-.5099,0;2.6189,1.5014,0;7.5212,-2.117,0;4.4389,-.3208,0;2.6004,-1.5099,0;2.6233,2.5014,0;4.4402,1.2993,0;8.0244,-1.2528,0;6.032,2.2276,0;-.4343,-.2478,0;-.4273,1.2607,0;.8649,-1.0065,0;.879,2.0129,0;8.5333,.4752,0;7.7868,1.7815,0;6.2766,-.8167,0;7.0892,-1.8654,0;7.9533,-2.3686,0;7.2697,-2.5491,0;
Duplicates	CHEMBL5193258
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193258.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193258.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193250-0005193499/CHEMBL5193258.sdf