CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191018_t0 (2533287)

Formula C₁₆H₁₀Cl₂N₂O₃

MW 349.17

InChIKey PBENEAGMLQZUCA-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 35

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.54

logP 4.0572

PSA 69.97

MR 91.1665

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -22.34395

PM7_Total_Energy_ev -3890.22784

PM7_Electronic_Energy_ev -25755.39682

PM7_Dipole_Debye 1.16607

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.368

PM7_LUMO_Energy_ev -2.132

PM7_COSMO_Area_square_ang 329.64

PM7_COSMO_Volue_cubic_ang 358.73

PM7_Electron_Affinity_ev 2.132

PM7_Ionization_Energy_ev 9.368

PM7_Energy_Gap_ev 7.236

PM7_Global_Hardness_ev 3.618

PM7_Global_Softness_ev 0.2763957987838585

PM7_Chemical_Potential_ev -5.75

PM7_Electronigativity_ev 5.75

PM7_Back_Donation_Energy_ev -0.9045

PM7_Electrophilicity_ev 4.56916804864566

OPENEYE_Name 5,6-dichloro-2-[4-[(~{E})-~{N}-hydroxy-~{C}-methyl-carbonimidoyl]phenyl]isoindoline-1,3-dione

SMILES c1cc(ccc1C(=NO)C)N2C(=O)c3cc(c(cc3C2=O)Cl)Cl

Canonical_SMILES O/N=C(/c1ccc(cc1)N1C(=O)c2c(C1=O)cc(c(c2)Cl)Cl)C

InChI 1/C16H10Cl2N2O3/c1-8(19-23)9-2-4-10(5-3-9)20-15(21)11-6-13(17)14(18)7-12(11)16(20)22/h2-7,23H,1H3

InChI_3D 1S/C16H10Cl2N2O3/c1-8(19-23)9-2-4-10(5-3-9)20-15(21)11-6-13(17)14(18)7-12(11)16(20)22/h2-7,23H,1H3/b19-8+

AuxInfo 1/0/N:16,1,2,3,4,5,6,15,9,10,7,8,11,12,13,14,22,23,17,18,19,20,21/E:(2,3)(4,5)(6,7)(11,12)(13,14)(15,16)(17,18)(21,22)/rA:33nCCCCCCCCCCCCCCCCNNOOOClClHHHHHHHHHH/rB:;d1;s2;;;d5;d6s7;s1d2;s3d4;s5;s6d11;s7;s8;s9;s15;w15;s10s13s14;d13;d14;s17;s11;s12;s1;s2;s3;s4;s5;s6;s16;s16;s16;s21;/rC:5.7987,-1.371,0;5.7986,.364,0;4.7935,-1.371,0;4.7934,.364,0;.868,.5079,0;.868,-1.5037,0;1.736,0,0;1.736,-1.0071,0;6.2962,-.5034,0;4.2858,-.5035,0;;0,-1.0058,0;2.6938,.311,0;2.6938,-1.3184,0;7.2962,-.5034,0;7.7961,.3627,0;7.7962,-1.3694,0;3.2858,-.5036,0;3.0029,1.262,0;3.0028,-2.2695,0;8.7962,-1.3693,0;-.8675,.4975,0;-.8653,-1.507,0;6.0494,-1.8036,0;6.0493,.7967,0;4.5449,-1.8048,0;4.5447,.7977,0;.868,1.0079,0;.8677,-2.0037,0;7.3631,.6127,0;8.2292,.1127,0;8.0461,.7957,0;9.0463,-1.8023,0;

Duplicates CHEMBL5191018_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191018_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191018_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191018_t0.sdf

Formula	C₁₆H₁₀Cl₂N₂O₃
MW	349.17
InChIKey	PBENEAGMLQZUCA-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	35
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.54
logP	4.0572
PSA	69.97
MR	91.1665
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-22.34395
PM7_Total_Energy_ev	-3890.22784
PM7_Electronic_Energy_ev	-25755.39682
PM7_Dipole_Debye	1.16607
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.368
PM7_LUMO_Energy_ev	-2.132
PM7_COSMO_Area_square_ang	329.64
PM7_COSMO_Volue_cubic_ang	358.73
PM7_Electron_Affinity_ev	2.132
PM7_Ionization_Energy_ev	9.368
PM7_Energy_Gap_ev	7.236
PM7_Global_Hardness_ev	3.618
PM7_Global_Softness_ev	0.2763957987838585
PM7_Chemical_Potential_ev	-5.75
PM7_Electronigativity_ev	5.75
PM7_Back_Donation_Energy_ev	-0.9045
PM7_Electrophilicity_ev	4.56916804864566
OPENEYE_Name	5,6-dichloro-2-[4-[(~{E})-~{N}-hydroxy-~{C}-methyl-carbonimidoyl]phenyl]isoindoline-1,3-dione
SMILES	c1cc(ccc1C(=NO)C)N2C(=O)c3cc(c(cc3C2=O)Cl)Cl
Canonical_SMILES	O/N=C(/c1ccc(cc1)N1C(=O)c2c(C1=O)cc(c(c2)Cl)Cl)C
InChI	1/C16H10Cl2N2O3/c1-8(19-23)9-2-4-10(5-3-9)20-15(21)11-6-13(17)14(18)7-12(11)16(20)22/h2-7,23H,1H3
InChI_3D	1S/C16H10Cl2N2O3/c1-8(19-23)9-2-4-10(5-3-9)20-15(21)11-6-13(17)14(18)7-12(11)16(20)22/h2-7,23H,1H3/b19-8+
AuxInfo	1/0/N:16,1,2,3,4,5,6,15,9,10,7,8,11,12,13,14,22,23,17,18,19,20,21/E:(2,3)(4,5)(6,7)(11,12)(13,14)(15,16)(17,18)(21,22)/rA:33nCCCCCCCCCCCCCCCCNNOOOClClHHHHHHHHHH/rB:;d1;s2;;;d5;d6s7;s1d2;s3d4;s5;s6d11;s7;s8;s9;s15;w15;s10s13s14;d13;d14;s17;s11;s12;s1;s2;s3;s4;s5;s6;s16;s16;s16;s21;/rC:5.7987,-1.371,0;5.7986,.364,0;4.7935,-1.371,0;4.7934,.364,0;.868,.5079,0;.868,-1.5037,0;1.736,0,0;1.736,-1.0071,0;6.2962,-.5034,0;4.2858,-.5035,0;;0,-1.0058,0;2.6938,.311,0;2.6938,-1.3184,0;7.2962,-.5034,0;7.7961,.3627,0;7.7962,-1.3694,0;3.2858,-.5036,0;3.0029,1.262,0;3.0028,-2.2695,0;8.7962,-1.3693,0;-.8675,.4975,0;-.8653,-1.507,0;6.0494,-1.8036,0;6.0493,.7967,0;4.5449,-1.8048,0;4.5447,.7977,0;.868,1.0079,0;.8677,-2.0037,0;7.3631,.6127,0;8.2292,.1127,0;8.0461,.7957,0;9.0463,-1.8023,0;
Duplicates	CHEMBL5191018_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191018_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191018_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191000-0005191249/CHEMBL5191018_t0.sdf