CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198043_t1 (2540949)

Formula C₁₅H₁₃Cl₂NO₃

MW 326.18

InChIKey MDRQBJUWDZAQIG-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 21

Number_Rings 2

Number_Bonds 35

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 4

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.13

logP 3.161

PSA 66.73

MR 83.1388

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -73.81919

PM7_Total_Energy_ev -3622.74452

PM7_Electronic_Energy_ev -24451.18284

PM7_Dipole_Debye 4.65211

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.844

PM7_LUMO_Energy_ev -1.103

PM7_COSMO_Area_square_ang 312.97

PM7_COSMO_Volue_cubic_ang 363.45

PM7_Electron_Affinity_ev 1.103

PM7_Ionization_Energy_ev 9.844

PM7_Energy_Gap_ev 8.741

PM7_Global_Hardness_ev 4.3705

PM7_Global_Softness_ev 0.22880677268047134

PM7_Chemical_Potential_ev -5.4735

PM7_Electronigativity_ev 5.4735

PM7_Back_Donation_Energy_ev -1.092625

PM7_Electrophilicity_ev 3.4274341894520077

OPENEYE_Name (2~{R},6~{S})-6-[(~{E})-(2,4-dichlorophenyl)iminomethyl]-2-hydroxy-2,5-dimethyl-cyclohex-4-ene-1,3-dione

SMILES c1cc(cc(c1N=CC2C(=CC(=O)C(C2=O)(C)O)C)Cl)Cl

Canonical_SMILES CC1=CC(=O)[C@@](C(=O)[C@@H]1/C=N/c1ccc(cc1Cl)Cl)(C)O

InChI 1/C15H13Cl2NO3/c1-8-5-13(19)15(2,21)14(20)10(8)7-18-12-4-3-9(16)6-11(12)17/h3-7,10,21H,1-2H3

InChI_3D 1S/C15H13Cl2NO3/c1-8-5-13(19)15(2,21)14(20)10(8)7-18-12-4-3-9(16)6-11(12)17/h3-7,10,21H,1-2H3/b18-7+/t10-,15-/m1/s1

AuxInfo 1/0/N:14,15,2,1,7,3,12,8,5,9,6,4,10,11,13,20,21,16,17,18,19/rA:34cCCCCCCCCCCCCCCCNOOOClClHHHHHHHHHHHHH/rB:d1;;s1;s2d3;s3d4;;d7;s8;s7;s9;s9;s10s11;s8;s13;s4w12;d10;d11;s13;s5;s6;s1;s2;s3;s7;s9;s12;s14;s14;s14;s15;s15;s15;s19;/rC:-.8675,.4975,0;;.8675,1.5027,0;-.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;-2.9564,5.5797,0;-2.6107,4.6413,0;-3.2561,3.8707,0;-3.9409,5.7553,0;-4.2471,4.0384,0;-1.7379,3.0001,0;-4.5862,4.9846,0;-1.6255,4.4701,0;-6.1044,4.1141,0;-1.735,2.0001,0;-4.2825,6.6951,0;-4.8892,3.2717,0;-5.7098,6.3263,0;1.7328,-.0038,0;0,3.0104,0;-1.3001,.2469,0;0,-.5,0;1.3012,1.7514,0;-2.6354,5.9631,0;-3.4248,3.4,0;-1.3057,3.2514,0;-1.5398,4.9627,0;-1.7111,3.9775,0;-1.1329,4.3845,0;-5.8556,3.6803,0;-6.3531,4.5478,0;-6.5381,3.8653,0;-5.5383,6.796,0;

Duplicates CHEMBL5198043_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198043_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198043_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198043_t1.sdf

Formula	C₁₅H₁₃Cl₂NO₃
MW	326.18
InChIKey	MDRQBJUWDZAQIG-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	21
Number_Rings	2
Number_Bonds	35
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	4
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.13
logP	3.161
PSA	66.73
MR	83.1388
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-73.81919
PM7_Total_Energy_ev	-3622.74452
PM7_Electronic_Energy_ev	-24451.18284
PM7_Dipole_Debye	4.65211
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.844
PM7_LUMO_Energy_ev	-1.103
PM7_COSMO_Area_square_ang	312.97
PM7_COSMO_Volue_cubic_ang	363.45
PM7_Electron_Affinity_ev	1.103
PM7_Ionization_Energy_ev	9.844
PM7_Energy_Gap_ev	8.741
PM7_Global_Hardness_ev	4.3705
PM7_Global_Softness_ev	0.22880677268047134
PM7_Chemical_Potential_ev	-5.4735
PM7_Electronigativity_ev	5.4735
PM7_Back_Donation_Energy_ev	-1.092625
PM7_Electrophilicity_ev	3.4274341894520077
OPENEYE_Name	(2~{R},6~{S})-6-[(~{E})-(2,4-dichlorophenyl)iminomethyl]-2-hydroxy-2,5-dimethyl-cyclohex-4-ene-1,3-dione
SMILES	c1cc(cc(c1N=CC2C(=CC(=O)C(C2=O)(C)O)C)Cl)Cl
Canonical_SMILES	CC1=CC(=O)[C@@](C(=O)[C@@H]1/C=N/c1ccc(cc1Cl)Cl)(C)O
InChI	1/C15H13Cl2NO3/c1-8-5-13(19)15(2,21)14(20)10(8)7-18-12-4-3-9(16)6-11(12)17/h3-7,10,21H,1-2H3
InChI_3D	1S/C15H13Cl2NO3/c1-8-5-13(19)15(2,21)14(20)10(8)7-18-12-4-3-9(16)6-11(12)17/h3-7,10,21H,1-2H3/b18-7+/t10-,15-/m1/s1
AuxInfo	1/0/N:14,15,2,1,7,3,12,8,5,9,6,4,10,11,13,20,21,16,17,18,19/rA:34cCCCCCCCCCCCCCCCNOOOClClHHHHHHHHHHHHH/rB:d1;;s1;s2d3;s3d4;;d7;s8;s7;s9;s9;s10s11;s8;s13;s4w12;d10;d11;s13;s5;s6;s1;s2;s3;s7;s9;s12;s14;s14;s14;s15;s15;s15;s19;/rC:-.8675,.4975,0;;.8675,1.5027,0;-.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;-2.9564,5.5797,0;-2.6107,4.6413,0;-3.2561,3.8707,0;-3.9409,5.7553,0;-4.2471,4.0384,0;-1.7379,3.0001,0;-4.5862,4.9846,0;-1.6255,4.4701,0;-6.1044,4.1141,0;-1.735,2.0001,0;-4.2825,6.6951,0;-4.8892,3.2717,0;-5.7098,6.3263,0;1.7328,-.0038,0;0,3.0104,0;-1.3001,.2469,0;0,-.5,0;1.3012,1.7514,0;-2.6354,5.9631,0;-3.4248,3.4,0;-1.3057,3.2514,0;-1.5398,4.9627,0;-1.7111,3.9775,0;-1.1329,4.3845,0;-5.8556,3.6803,0;-6.3531,4.5478,0;-6.5381,3.8653,0;-5.5383,6.796,0;
Duplicates	CHEMBL5198043_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198043_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198043_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198000-0005198249/CHEMBL5198043_t1.sdf