CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189381_t0 (2531446)

Formula C₁₅H₁₃Cl₂NO₃

MW 326.18

InChIKey HWCZIYJBNUYCNR-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 1

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.91

logP 3.2113

PSA 66.4

MR 82.7615

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -84.93487

PM7_Total_Energy_ev -3623.19437

PM7_Electronic_Energy_ev -23963.03707

PM7_Dipole_Debye 5.97011

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.083

PM7_LUMO_Energy_ev -1.532

PM7_COSMO_Area_square_ang 321.31

PM7_COSMO_Volue_cubic_ang 356.42

PM7_Electron_Affinity_ev 1.532

PM7_Ionization_Energy_ev 9.083

PM7_Energy_Gap_ev 7.551

PM7_Global_Hardness_ev 3.7755

PM7_Global_Softness_ev 0.2648655807177857

PM7_Chemical_Potential_ev -5.3075

PM7_Electronigativity_ev 5.3075

PM7_Back_Donation_Energy_ev -0.943875

PM7_Electrophilicity_ev 3.73057293735929

OPENEYE_Name (2~{R},6~{Z})-6-[(3,4-dichloroanilino)methylene]-2-hydroxy-2,5-dimethyl-cyclohex-4-ene-1,3-dione

SMILES c1cc(c(cc1NC=C2C(=CC(=O)C(C2=O)(C)O)C)Cl)Cl

Canonical_SMILES CC1=CC(=O)[C@@](C(=O)/C/1=CNc1ccc(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/h3-7,18,21H,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/h3-7,18,21H,1-2H3/b10-7-/t15-/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;w9;s10s11;s8;s13;s4s12;d10;d11;s13;s5;s6;s1;s2;s3;s7;s12;s14;s14;s14;s15;s15;s15;s16;s19;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;5.2,-.0036,0;4.3346,.4976,0;3.4648,-.0063,0;5.2044,-1.0036,0;3.4604,-1.0114,0;2.5995,.495,0;4.3346,-1.5075,0;4.3346,1.4976,0;3.217,-2.8542,0;1.7328,-.0038,0;6.0719,-1.5011,0;2.5952,-1.5127,0;5.4641,-2.8442,0;-1.735,2.0001,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;5.6326,.2471,0;2.6003,.995,0;3.8346,1.4976,0;4.8346,1.4977,0;4.3345,1.9976,0;2.8323,-2.5349,0;3.6018,-3.1735,0;2.8977,-3.239,0;1.7321,-.5038,0;5.9562,-2.7557,0;

Duplicates CHEMBL5189381_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189381_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189381_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189381_t0.sdf

Formula	C₁₅H₁₃Cl₂NO₃
MW	326.18
InChIKey	HWCZIYJBNUYCNR-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	1
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.91
logP	3.2113
PSA	66.4
MR	82.7615
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-84.93487
PM7_Total_Energy_ev	-3623.19437
PM7_Electronic_Energy_ev	-23963.03707
PM7_Dipole_Debye	5.97011
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.083
PM7_LUMO_Energy_ev	-1.532
PM7_COSMO_Area_square_ang	321.31
PM7_COSMO_Volue_cubic_ang	356.42
PM7_Electron_Affinity_ev	1.532
PM7_Ionization_Energy_ev	9.083
PM7_Energy_Gap_ev	7.551
PM7_Global_Hardness_ev	3.7755
PM7_Global_Softness_ev	0.2648655807177857
PM7_Chemical_Potential_ev	-5.3075
PM7_Electronigativity_ev	5.3075
PM7_Back_Donation_Energy_ev	-0.943875
PM7_Electrophilicity_ev	3.73057293735929
OPENEYE_Name	(2~{R},6~{Z})-6-[(3,4-dichloroanilino)methylene]-2-hydroxy-2,5-dimethyl-cyclohex-4-ene-1,3-dione
SMILES	c1cc(c(cc1NC=C2C(=CC(=O)C(C2=O)(C)O)C)Cl)Cl
Canonical_SMILES	CC1=CC(=O)[C@@](C(=O)/C/1=CNc1ccc(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/h3-7,18,21H,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/h3-7,18,21H,1-2H3/b10-7-/t15-/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;w9;s10s11;s8;s13;s4s12;d10;d11;s13;s5;s6;s1;s2;s3;s7;s12;s14;s14;s14;s15;s15;s15;s16;s19;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;5.2,-.0036,0;4.3346,.4976,0;3.4648,-.0063,0;5.2044,-1.0036,0;3.4604,-1.0114,0;2.5995,.495,0;4.3346,-1.5075,0;4.3346,1.4976,0;3.217,-2.8542,0;1.7328,-.0038,0;6.0719,-1.5011,0;2.5952,-1.5127,0;5.4641,-2.8442,0;-1.735,2.0001,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;5.6326,.2471,0;2.6003,.995,0;3.8346,1.4976,0;4.8346,1.4977,0;4.3345,1.9976,0;2.8323,-2.5349,0;3.6018,-3.1735,0;2.8977,-3.239,0;1.7321,-.5038,0;5.9562,-2.7557,0;
Duplicates	CHEMBL5189381_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189381_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189381_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189381_t0.sdf