CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193158 (2535626)

Formula C₁₄H₁₀Cl₂O₄

MW 313.14

InChIKey LBLPBDUCKUHMIA-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 31

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.33

logP 3.0123

PSA 71.44

MR 75.8255

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -135.33592

PM7_Total_Energy_ev -3569.14774

PM7_Electronic_Energy_ev -23656.87931

PM7_Dipole_Debye 1.03345

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.96

PM7_LUMO_Energy_ev -2.138

PM7_COSMO_Area_square_ang 279.12

PM7_COSMO_Volue_cubic_ang 324.8

PM7_Electron_Affinity_ev 2.138

PM7_Ionization_Energy_ev 9.96

PM7_Energy_Gap_ev 7.822

PM7_Global_Hardness_ev 3.911

PM7_Global_Softness_ev 0.25568908207619534

PM7_Chemical_Potential_ev -6.049

PM7_Electronigativity_ev 6.049

PM7_Back_Donation_Energy_ev -0.97775

PM7_Electrophilicity_ev 4.67788302224495

OPENEYE_Name 8-(2,2-dichloroacetyl)-5-hydroxy-2,7-dimethyl-naphthalene-1,4-dione

SMILES c1c(c(c2c(c1O)C(=O)C=C(C2=O)C)C(=O)C(Cl)Cl)C

Canonical_SMILES ClC(C(=O)c1c(C)cc(c2c1C(=O)C(=CC2=O)C)O)Cl

InChI 1/C14H10Cl2O4/c1-5-3-7(17)10-8(18)4-6(2)12(19)11(10)9(5)13(20)14(15)16/h3-4,14,17H,1-2H3

InChI_3D 1S/C14H10Cl2O4/c1-5-3-7(17)10-8(18)4-6(2)12(19)11(10)9(5)13(20)14(15)16/h3-4,14,17H,1-2H3

AuxInfo 1/0/N:12,13,1,7,5,10,6,9,4,3,2,8,11,14,19,20,18,16,15,17/E:(15,16)/rA:30nCCCCCCCCCCCCCCOOOOClClHHHHHHHHHH/rB:;s2;d2;d1s4;s1d3;;s2;s3s7;d7s8;s4;s5;s10;s11;d8;d9;d11;s6;s14;s14;s1;s7;s12;s12;s12;s13;s13;s13;s14;s18;/rC:;1.7358,1.0057,0;1.7371,0,0;.8679,1.5135,0;0,1.0057,0;.8679,-.4978,0;3.4748,.0022,0;2.6012,1.5124,0;2.6038,-.4989,0;3.4735,1.0079,0;.8679,3.2635,0;-.8675,1.5032,0;4.3394,1.5081,0;.0019,3.7635,0;2.5985,2.5124,0;2.6037,-1.4989,0;1.7339,3.7635,0;.8676,-1.4978,0;.5019,4.6295,0;-.8642,4.2635,0;-.4327,-.2506,0;3.9078,-.2479,0;-.6187,1.9369,0;-1.1162,1.0695,0;-1.3012,1.7519,0;4.5895,1.0752,0;4.0893,1.9411,0;4.7723,1.7583,0;-.2481,3.3305,0;1.3005,-1.7479,0;

Duplicates CHEMBL5193158

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193158.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193158.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193158.sdf

Formula	C₁₄H₁₀Cl₂O₄
MW	313.14
InChIKey	LBLPBDUCKUHMIA-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	31
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.33
logP	3.0123
PSA	71.44
MR	75.8255
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-135.33592
PM7_Total_Energy_ev	-3569.14774
PM7_Electronic_Energy_ev	-23656.87931
PM7_Dipole_Debye	1.03345
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.96
PM7_LUMO_Energy_ev	-2.138
PM7_COSMO_Area_square_ang	279.12
PM7_COSMO_Volue_cubic_ang	324.8
PM7_Electron_Affinity_ev	2.138
PM7_Ionization_Energy_ev	9.96
PM7_Energy_Gap_ev	7.822
PM7_Global_Hardness_ev	3.911
PM7_Global_Softness_ev	0.25568908207619534
PM7_Chemical_Potential_ev	-6.049
PM7_Electronigativity_ev	6.049
PM7_Back_Donation_Energy_ev	-0.97775
PM7_Electrophilicity_ev	4.67788302224495
OPENEYE_Name	8-(2,2-dichloroacetyl)-5-hydroxy-2,7-dimethyl-naphthalene-1,4-dione
SMILES	c1c(c(c2c(c1O)C(=O)C=C(C2=O)C)C(=O)C(Cl)Cl)C
Canonical_SMILES	ClC(C(=O)c1c(C)cc(c2c1C(=O)C(=CC2=O)C)O)Cl
InChI	1/C14H10Cl2O4/c1-5-3-7(17)10-8(18)4-6(2)12(19)11(10)9(5)13(20)14(15)16/h3-4,14,17H,1-2H3
InChI_3D	1S/C14H10Cl2O4/c1-5-3-7(17)10-8(18)4-6(2)12(19)11(10)9(5)13(20)14(15)16/h3-4,14,17H,1-2H3
AuxInfo	1/0/N:12,13,1,7,5,10,6,9,4,3,2,8,11,14,19,20,18,16,15,17/E:(15,16)/rA:30nCCCCCCCCCCCCCCOOOOClClHHHHHHHHHH/rB:;s2;d2;d1s4;s1d3;;s2;s3s7;d7s8;s4;s5;s10;s11;d8;d9;d11;s6;s14;s14;s1;s7;s12;s12;s12;s13;s13;s13;s14;s18;/rC:;1.7358,1.0057,0;1.7371,0,0;.8679,1.5135,0;0,1.0057,0;.8679,-.4978,0;3.4748,.0022,0;2.6012,1.5124,0;2.6038,-.4989,0;3.4735,1.0079,0;.8679,3.2635,0;-.8675,1.5032,0;4.3394,1.5081,0;.0019,3.7635,0;2.5985,2.5124,0;2.6037,-1.4989,0;1.7339,3.7635,0;.8676,-1.4978,0;.5019,4.6295,0;-.8642,4.2635,0;-.4327,-.2506,0;3.9078,-.2479,0;-.6187,1.9369,0;-1.1162,1.0695,0;-1.3012,1.7519,0;4.5895,1.0752,0;4.0893,1.9411,0;4.7723,1.7583,0;-.2481,3.3305,0;1.3005,-1.7479,0;
Duplicates	CHEMBL5193158
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193158.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193158.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193158.sdf