CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189381_t1 (2531447)

Formula C₁₅H₁₃Cl₂NO₃

MW 326.18

InChIKey ATTOSWFPPVRTOL-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 -71.45599

PM7_Total_Energy_ev -3622.64104

PM7_Electronic_Energy_ev -24481.16079

PM7_Dipole_Debye 6.05746

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.886

PM7_LUMO_Energy_ev -0.998

PM7_COSMO_Area_square_ang 313.64

PM7_COSMO_Volue_cubic_ang 362.01

PM7_Electron_Affinity_ev 0.998

PM7_Ionization_Energy_ev 9.886

PM7_Energy_Gap_ev 8.888

PM7_Global_Hardness_ev 4.444

PM7_Global_Softness_ev 0.22502250225022502

PM7_Chemical_Potential_ev -5.442

PM7_Electronigativity_ev 5.442

PM7_Back_Donation_Energy_ev -1.111

PM7_Electrophilicity_ev 3.3320616561656164

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

SMILES c1cc(c(cc1N=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(c(c1)Cl)Cl)(C)O

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

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

AuxInfo 1/0/N:14,15,1,2,7,3,12,8,4,9,5,6,10,11,13,20,21,16,17,18,19/rA:34cCCCCCCCCCCCCCCCNOOOClClHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;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,.4975,0;-.8675,1.5027,0;0,2.0104,0;4.2335,2.0828,0;3.5903,1.3171,0;2.601,1.495,0;3.8974,3.0247,0;2.2549,2.4387,0;2.5995,.495,0;2.9081,3.2026,0;4.1856,-.3286,0;2.0458,3.7089,0;1.7328,-.0038,0;4.544,3.7876,0;1.2707,2.6157,0;3.5155,4.8438,0;-1.735,2.0001,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;4.7256,1.9943,0;2.1086,1.4079,0;3.0322,.2444,0;4.6558,-.1585,0;3.7154,-.4987,0;4.3557,-.7988,0;1.7926,3.2778,0;2.299,4.1401,0;1.6146,3.9621,0;4.0084,4.928,0;

Duplicates CHEMBL5189381_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189381_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189381_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189381_t1.sdf

Formula	C₁₅H₁₃Cl₂NO₃
MW	326.18
InChIKey	ATTOSWFPPVRTOL-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	-71.45599
PM7_Total_Energy_ev	-3622.64104
PM7_Electronic_Energy_ev	-24481.16079
PM7_Dipole_Debye	6.05746
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.886
PM7_LUMO_Energy_ev	-0.998
PM7_COSMO_Area_square_ang	313.64
PM7_COSMO_Volue_cubic_ang	362.01
PM7_Electron_Affinity_ev	0.998
PM7_Ionization_Energy_ev	9.886
PM7_Energy_Gap_ev	8.888
PM7_Global_Hardness_ev	4.444
PM7_Global_Softness_ev	0.22502250225022502
PM7_Chemical_Potential_ev	-5.442
PM7_Electronigativity_ev	5.442
PM7_Back_Donation_Energy_ev	-1.111
PM7_Electrophilicity_ev	3.3320616561656164
OPENEYE_Name	(2~{R},6~{S})-6-[(~{E})-(3,4-dichlorophenyl)iminomethyl]-2-hydroxy-2,5-dimethyl-cyclohex-4-ene-1,3-dione
SMILES	c1cc(c(cc1N=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(c(c1)Cl)Cl)(C)O
InChI	1/C15H13Cl2NO3/c1-8-5-13(19)15(2,21)14(20)10(8)7-18-9-3-4-11(16)12(17)6-9/h3-7,10,21H,1-2H3
InChI_3D	1S/C15H13Cl2NO3/c1-8-5-13(19)15(2,21)14(20)10(8)7-18-9-3-4-11(16)12(17)6-9/h3-7,10,21H,1-2H3/b18-7+/t10-,15-/m1/s1
AuxInfo	1/0/N:14,15,1,2,7,3,12,8,4,9,5,6,10,11,13,20,21,16,17,18,19/rA:34cCCCCCCCCCCCCCCCNOOOClClHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;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,.4975,0;-.8675,1.5027,0;0,2.0104,0;4.2335,2.0828,0;3.5903,1.3171,0;2.601,1.495,0;3.8974,3.0247,0;2.2549,2.4387,0;2.5995,.495,0;2.9081,3.2026,0;4.1856,-.3286,0;2.0458,3.7089,0;1.7328,-.0038,0;4.544,3.7876,0;1.2707,2.6157,0;3.5155,4.8438,0;-1.735,2.0001,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;4.7256,1.9943,0;2.1086,1.4079,0;3.0322,.2444,0;4.6558,-.1585,0;3.7154,-.4987,0;4.3557,-.7988,0;1.7926,3.2778,0;2.299,4.1401,0;1.6146,3.9621,0;4.0084,4.928,0;
Duplicates	CHEMBL5189381_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189381_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189381_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189381_t1.sdf