CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191430 (2533753)

Formula C₁₇H₇Cl₂NO₃

MW 344.15

InChIKey CUNLZWNIAWAHAQ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 23

Number_Rings 4

Number_Bonds 33

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.97

logP 4.4238

PSA 60.17

MR 85.266

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -10.60507

PM7_Total_Energy_ev -3786.25534

PM7_Electronic_Energy_ev -24986.01483

PM7_Dipole_Debye 3.18623

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.953

PM7_LUMO_Energy_ev -2.118

PM7_COSMO_Area_square_ang 317.01

PM7_COSMO_Volue_cubic_ang 347.59

PM7_Electron_Affinity_ev 2.118

PM7_Ionization_Energy_ev 9.953

PM7_Energy_Gap_ev 7.835

PM7_Global_Hardness_ev 3.9175

PM7_Global_Softness_ev 0.2552648372686662

PM7_Chemical_Potential_ev -6.0355

PM7_Electronigativity_ev 6.0355

PM7_Back_Donation_Energy_ev -0.979375

PM7_Electrophilicity_ev 4.649299329929802

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

SMILES c1ccc2c(c1)C(=O)c3c(oc(n3)c4ccc(cc4Cl)Cl)C2=O

Canonical_SMILES Clc1ccc(c(c1)Cl)c1nc2c(o1)C(=O)c1c(C2=O)cccc1

InChI 1/C17H7Cl2NO3/c18-8-5-6-11(12(19)7-8)17-20-13-14(21)9-3-1-2-4-10(9)15(22)16(13)23-17/h1-7H

InChI_3D 1S/C17H7Cl2NO3/c18-8-5-6-11(12(19)7-8)17-20-13-14(21)9-3-1-2-4-10(9)15(22)16(13)23-17/h1-7H

AuxInfo 1/0/N:1,2,4,5,6,3,7,11,9,10,8,12,13,16,17,14,15,22,23,18,19,20,21/rA:30nCCCCCCCCCCCCCCCCCNOOOClClHHHHHHH/rB:d1;;s1;s2;d3;;s3;d4;d5s9;s6d7;s7d8;;d13;s8;s9s13;s10s14;s13d15;d16;d17;s14s15;s11;s12;s1;s2;s3;s4;s5;s6;s7;/rC:;.0051,1.0096,0;6.5276,-.3842,0;.8671,-.5065,0;.8772,1.5129,0;7.5276,-.385,0;7.5339,1.3501,0;6.0282,.4882,0;1.744,-.0048,0;1.7499,1.0008,0;8.0333,.4778,0;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;4.4389,-.3208,0;2.6004,-1.5099,0;2.6233,2.5014,0;4.4402,1.2993,0;9.0333,.4726,0;6.032,2.2276,0;-.4343,-.2478,0;-.4273,1.2607,0;6.2766,-.8167,0;.8649,-1.0065,0;.879,2.0129,0;7.776,-.8189,0;7.7868,1.7815,0;

Duplicates CHEMBL5191430

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191430.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191430.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191430.sdf

Formula	C₁₇H₇Cl₂NO₃
MW	344.15
InChIKey	CUNLZWNIAWAHAQ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	23
Number_Rings	4
Number_Bonds	33
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.97
logP	4.4238
PSA	60.17
MR	85.266
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-10.60507
PM7_Total_Energy_ev	-3786.25534
PM7_Electronic_Energy_ev	-24986.01483
PM7_Dipole_Debye	3.18623
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.953
PM7_LUMO_Energy_ev	-2.118
PM7_COSMO_Area_square_ang	317.01
PM7_COSMO_Volue_cubic_ang	347.59
PM7_Electron_Affinity_ev	2.118
PM7_Ionization_Energy_ev	9.953
PM7_Energy_Gap_ev	7.835
PM7_Global_Hardness_ev	3.9175
PM7_Global_Softness_ev	0.2552648372686662
PM7_Chemical_Potential_ev	-6.0355
PM7_Electronigativity_ev	6.0355
PM7_Back_Donation_Energy_ev	-0.979375
PM7_Electrophilicity_ev	4.649299329929802
OPENEYE_Name	2-(2,4-dichlorophenyl)benzo[f][1,3]benzoxazole-4,9-dione
SMILES	c1ccc2c(c1)C(=O)c3c(oc(n3)c4ccc(cc4Cl)Cl)C2=O
Canonical_SMILES	Clc1ccc(c(c1)Cl)c1nc2c(o1)C(=O)c1c(C2=O)cccc1
InChI	1/C17H7Cl2NO3/c18-8-5-6-11(12(19)7-8)17-20-13-14(21)9-3-1-2-4-10(9)15(22)16(13)23-17/h1-7H
InChI_3D	1S/C17H7Cl2NO3/c18-8-5-6-11(12(19)7-8)17-20-13-14(21)9-3-1-2-4-10(9)15(22)16(13)23-17/h1-7H
AuxInfo	1/0/N:1,2,4,5,6,3,7,11,9,10,8,12,13,16,17,14,15,22,23,18,19,20,21/rA:30nCCCCCCCCCCCCCCCCCNOOOClClHHHHHHH/rB:d1;;s1;s2;d3;;s3;d4;d5s9;s6d7;s7d8;;d13;s8;s9s13;s10s14;s13d15;d16;d17;s14s15;s11;s12;s1;s2;s3;s4;s5;s6;s7;/rC:;.0051,1.0096,0;6.5276,-.3842,0;.8671,-.5065,0;.8772,1.5129,0;7.5276,-.385,0;7.5339,1.3501,0;6.0282,.4882,0;1.744,-.0048,0;1.7499,1.0008,0;8.0333,.4778,0;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;4.4389,-.3208,0;2.6004,-1.5099,0;2.6233,2.5014,0;4.4402,1.2993,0;9.0333,.4726,0;6.032,2.2276,0;-.4343,-.2478,0;-.4273,1.2607,0;6.2766,-.8167,0;.8649,-1.0065,0;.879,2.0129,0;7.776,-.8189,0;7.7868,1.7815,0;
Duplicates	CHEMBL5191430
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191430.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191430.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191430.sdf