CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104696 (4885)

Formula C₁₀H₈Cl₂O

MW 215.08

InChIKey SAEQHTBHPNKKRX-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 21

Number_Heavy_Atoms 13

Number_Rings 1

Number_Bonds 21

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 1

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 3.79

logP 3.5956

PSA 17.07

MR 56.367

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -23.07567

PM7_Total_Energy_ev -2164.99193

PM7_Electronic_Energy_ev -10995.93522

PM7_Dipole_Debye 3.42653

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.927

PM7_LUMO_Energy_ev -1.146

PM7_COSMO_Area_square_ang 232.23

PM7_COSMO_Volue_cubic_ang 237.53

PM7_Electron_Affinity_ev 1.146

PM7_Ionization_Energy_ev 9.927

PM7_Energy_Gap_ev 8.781

PM7_Global_Hardness_ev 4.3905

PM7_Global_Softness_ev 0.2277644915157727

PM7_Chemical_Potential_ev -5.5365

PM7_Electronigativity_ev 5.5365

PM7_Back_Donation_Energy_ev -1.097625

PM7_Electrophilicity_ev 3.4908133754697643

OPENEYE_Name (~{E})-4-(2,4-dichlorophenyl)but-3-en-2-one

SMILES c1cc(cc(c1C=CC(=O)C)Cl)Cl

Canonical_SMILES CC(=O)/C=C/c1ccc(cc1Cl)Cl

InChI 1/C10H8Cl2O/c1-7(13)2-3-8-4-5-9(11)6-10(8)12/h2-6H,1H3

InChI_3D 1S/C10H8Cl2O/c1-7(13)2-3-8-4-5-9(11)6-10(8)12/h2-6H,1H3/b3-2+

AuxInfo 1/0/N:10,8,7,1,2,3,9,4,5,6,12,13,11/rA:21nCCCCCCCCCCOClClHHHHHHHH/rB:d1;;s1;s2d3;s3d4;s4;w7;s8;s9;d9;s5;s6;s1;s2;s3;s7;s8;s10;s10;s10;/rC:-.8675,.4975,0;;.8675,1.5027,0;-.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;-1.735,2.0001,0;-2.5995,1.4976,0;-3.467,1.995,0;-3.47,2.995,0;-4.3316,1.4925,0;1.7328,-.0038,0;0,3.0104,0;-1.3001,.2469,0;0,-.5,0;1.3012,1.7514,0;-1.7365,2.5001,0;-2.5981,.9976,0;-2.97,2.9965,0;-3.97,2.9936,0;-3.4715,3.495,0;

Duplicates CHEMBL104696

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104696.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104696.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104696.sdf

Formula	C₁₀H₈Cl₂O
MW	215.08
InChIKey	SAEQHTBHPNKKRX-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	21
Number_Heavy_Atoms	13
Number_Rings	1
Number_Bonds	21
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	1
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	3.79
logP	3.5956
PSA	17.07
MR	56.367
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-23.07567
PM7_Total_Energy_ev	-2164.99193
PM7_Electronic_Energy_ev	-10995.93522
PM7_Dipole_Debye	3.42653
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.927
PM7_LUMO_Energy_ev	-1.146
PM7_COSMO_Area_square_ang	232.23
PM7_COSMO_Volue_cubic_ang	237.53
PM7_Electron_Affinity_ev	1.146
PM7_Ionization_Energy_ev	9.927
PM7_Energy_Gap_ev	8.781
PM7_Global_Hardness_ev	4.3905
PM7_Global_Softness_ev	0.2277644915157727
PM7_Chemical_Potential_ev	-5.5365
PM7_Electronigativity_ev	5.5365
PM7_Back_Donation_Energy_ev	-1.097625
PM7_Electrophilicity_ev	3.4908133754697643
OPENEYE_Name	(~{E})-4-(2,4-dichlorophenyl)but-3-en-2-one
SMILES	c1cc(cc(c1C=CC(=O)C)Cl)Cl
Canonical_SMILES	CC(=O)/C=C/c1ccc(cc1Cl)Cl
InChI	1/C10H8Cl2O/c1-7(13)2-3-8-4-5-9(11)6-10(8)12/h2-6H,1H3
InChI_3D	1S/C10H8Cl2O/c1-7(13)2-3-8-4-5-9(11)6-10(8)12/h2-6H,1H3/b3-2+
AuxInfo	1/0/N:10,8,7,1,2,3,9,4,5,6,12,13,11/rA:21nCCCCCCCCCCOClClHHHHHHHH/rB:d1;;s1;s2d3;s3d4;s4;w7;s8;s9;d9;s5;s6;s1;s2;s3;s7;s8;s10;s10;s10;/rC:-.8675,.4975,0;;.8675,1.5027,0;-.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;-1.735,2.0001,0;-2.5995,1.4976,0;-3.467,1.995,0;-3.47,2.995,0;-4.3316,1.4925,0;1.7328,-.0038,0;0,3.0104,0;-1.3001,.2469,0;0,-.5,0;1.3012,1.7514,0;-1.7365,2.5001,0;-2.5981,.9976,0;-2.97,2.9965,0;-3.97,2.9936,0;-3.4715,3.495,0;
Duplicates	CHEMBL104696
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104696.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104696.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104696.sdf