CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188134 (2530083)

Formula C₁₁H₉Cl₂NO

MW 242.1

InChIKey UZZOBOWGDDNXRM-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 24

Number_Heavy_Atoms 15

Number_Rings 2

Number_Bonds 25

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 3.57

logP 4.0422

PSA 26.03

MR 61.677

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -8.90708

PM7_Total_Energy_ev -2487.35467

PM7_Electronic_Energy_ev -13928.48654

PM7_Dipole_Debye 3.26395

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.308

PM7_LUMO_Energy_ev -1.049

PM7_COSMO_Area_square_ang 251.98

PM7_COSMO_Volue_cubic_ang 262.25

PM7_Electron_Affinity_ev 1.049

PM7_Ionization_Energy_ev 9.308

PM7_Energy_Gap_ev 8.259

PM7_Global_Hardness_ev 4.1295

PM7_Global_Softness_ev 0.242160067804819

PM7_Chemical_Potential_ev -5.1785

PM7_Electronigativity_ev 5.1785

PM7_Back_Donation_Energy_ev -1.032375

PM7_Electrophilicity_ev 3.2469865903862454

OPENEYE_Name 4-(chloromethyl)-2-(4-chlorophenyl)-5-methyl-oxazole

SMILES c1cc(ccc1c2nc(c(o2)C)CCl)Cl

Canonical_SMILES ClCc1nc(oc1C)c1ccc(cc1)Cl

InChI 1/C11H9Cl2NO/c1-7-10(6-12)14-11(15-7)8-2-4-9(13)5-3-8/h2-5H,6H2,1H3

InChI_3D 1S/C11H9Cl2NO/c1-7-10(6-12)14-11(15-7)8-2-4-9(13)5-3-8/h2-5H,6H2,1H3

AuxInfo 1/0/N:10,1,2,3,4,11,8,5,6,7,9,15,14,12,13/E:(2,3)(4,5)/rA:24nCCCCCCCCCCCNOClClHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;d7;s5;s8;s7;s7d9;s8s9;s6;s11;s1;s2;s3;s4;s10;s10;s10;s11;s11;/rC:2.4709,2.2382,0;3.0049,.5874,0;3.4274,2.5475,0;3.9613,.8967,0;2.2646,1.2597,0;4.1774,1.8784,0;;-.3065,.9519,0;1.3131,.9519,0;-1.2577,1.2606,0;-.5889,-.8082,0;1.0014,0,0;.5007,1.5426,0;5.1289,2.1861,0;-1.1777,-1.6165,0;2.0993,2.5727,0;2.8996,.0986,0;3.5305,3.0368,0;4.3314,.5606,0;-1.412,.785,0;-1.1034,1.7361,0;-1.7333,1.4149,0;-.993,-.5138,0;-.1847,-1.1027,0;

Duplicates CHEMBL5188134

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188134.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188134.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188134.sdf

Formula	C₁₁H₉Cl₂NO
MW	242.1
InChIKey	UZZOBOWGDDNXRM-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	24
Number_Heavy_Atoms	15
Number_Rings	2
Number_Bonds	25
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	3.57
logP	4.0422
PSA	26.03
MR	61.677
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-8.90708
PM7_Total_Energy_ev	-2487.35467
PM7_Electronic_Energy_ev	-13928.48654
PM7_Dipole_Debye	3.26395
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.308
PM7_LUMO_Energy_ev	-1.049
PM7_COSMO_Area_square_ang	251.98
PM7_COSMO_Volue_cubic_ang	262.25
PM7_Electron_Affinity_ev	1.049
PM7_Ionization_Energy_ev	9.308
PM7_Energy_Gap_ev	8.259
PM7_Global_Hardness_ev	4.1295
PM7_Global_Softness_ev	0.242160067804819
PM7_Chemical_Potential_ev	-5.1785
PM7_Electronigativity_ev	5.1785
PM7_Back_Donation_Energy_ev	-1.032375
PM7_Electrophilicity_ev	3.2469865903862454
OPENEYE_Name	4-(chloromethyl)-2-(4-chlorophenyl)-5-methyl-oxazole
SMILES	c1cc(ccc1c2nc(c(o2)C)CCl)Cl
Canonical_SMILES	ClCc1nc(oc1C)c1ccc(cc1)Cl
InChI	1/C11H9Cl2NO/c1-7-10(6-12)14-11(15-7)8-2-4-9(13)5-3-8/h2-5H,6H2,1H3
InChI_3D	1S/C11H9Cl2NO/c1-7-10(6-12)14-11(15-7)8-2-4-9(13)5-3-8/h2-5H,6H2,1H3
AuxInfo	1/0/N:10,1,2,3,4,11,8,5,6,7,9,15,14,12,13/E:(2,3)(4,5)/rA:24nCCCCCCCCCCCNOClClHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;d7;s5;s8;s7;s7d9;s8s9;s6;s11;s1;s2;s3;s4;s10;s10;s10;s11;s11;/rC:2.4709,2.2382,0;3.0049,.5874,0;3.4274,2.5475,0;3.9613,.8967,0;2.2646,1.2597,0;4.1774,1.8784,0;;-.3065,.9519,0;1.3131,.9519,0;-1.2577,1.2606,0;-.5889,-.8082,0;1.0014,0,0;.5007,1.5426,0;5.1289,2.1861,0;-1.1777,-1.6165,0;2.0993,2.5727,0;2.8996,.0986,0;3.5305,3.0368,0;4.3314,.5606,0;-1.412,.785,0;-1.1034,1.7361,0;-1.7333,1.4149,0;-.993,-.5138,0;-.1847,-1.1027,0;
Duplicates	CHEMBL5188134
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188134.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188134.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188134.sdf