CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110493_s0 (11338)

Formula C₁₀H₈Cl₂N₂O₃

MW 275.09

InChIKey FURISCSUCPFOKP-YHMJCDSINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 26

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 5

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.6

logP 1.4707

PSA 70.92

MR 65.5622

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -54.56742

PM7_Total_Energy_ev -3126.40848

PM7_Electronic_Energy_ev -18562.24391

PM7_Dipole_Debye 4.70201

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.449

PM7_LUMO_Energy_ev -1.237

PM7_COSMO_Area_square_ang 250.73

PM7_COSMO_Volue_cubic_ang 279.08

PM7_Electron_Affinity_ev 1.237

PM7_Ionization_Energy_ev 9.449

PM7_Energy_Gap_ev 8.212

PM7_Global_Hardness_ev 4.106

PM7_Global_Softness_ev 0.24354603019970775

PM7_Chemical_Potential_ev -5.343

PM7_Electronigativity_ev 5.343

PM7_Back_Donation_Energy_ev -1.0265

PM7_Electrophilicity_ev 3.4763332927423285

OPENEYE_Name (4~{R})-2-(2,6-dichlorophenyl)-4,5-dihydrooxazole-4-carbohydroxamic acid

SMILES c1cc(c(c(c1)Cl)C2=NC(CO2)C(=O)NO)Cl

Canonical_SMILES ONC(=O)[C@H]1COC(=N1)c1c(Cl)cccc1Cl

InChI 1/C10H8Cl2N2O3/c11-5-2-1-3-6(12)8(5)10-13-7(4-17-10)9(15)14-16/h1-3,7,16H,4H2,(H,14,15)/f/h14H

InChI_3D 1S/C10H8Cl2N2O3/c11-5-2-1-3-6(12)8(5)10-13-7(4-17-10)9(15)14-16/h1-3,7,16H,4H2,(H,14,15)/t7-/m1/s1

AuxInfo 1/1/N:1,2,3,9,5,6,10,4,8,7,16,17,11,12,13,15,14/E:(2,3)(5,6)(11,12)/F:m/E:m/rA:25cCCCCCCCCCCNNOOOClClHHHHHHHH/rB:d1;s1;;s2d4;d3s4;s4;;;s8s9;d7s10;s8;d8;s7s9;s12;s5;s6;s1;s2;s3;s9;s9;s10;s12;s15;/rC:4.1696,1.8853,0;3.4234,2.551,0;3.9622,.9017,0;2.2646,1.2597,0;2.472,2.2432,0;3.0087,.5839,0;1.3131,.9519,0;.1036,-.9946,0;-.3065,.9519,0;;1.0014,0,0;1.0168,-1.4022,0;-.7059,-1.5817,0;.5007,1.5426,0;1.1205,-2.3968,0;1.7287,2.9122,0;2.8023,-.3946,0;4.6447,2.0412,0;3.5266,3.0403,0;4.3353,.5688,0;-.7634,.7488,0;-.5571,1.3846,0;-.4893,-.1031,0;1.4216,-1.1086,0;1.5771,-2.6005,0;

Duplicates CHEMBL110493_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110493_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110493_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110493_s0.sdf

Formula	C₁₀H₈Cl₂N₂O₃
MW	275.09
InChIKey	FURISCSUCPFOKP-YHMJCDSINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	26
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	5
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.6
logP	1.4707
PSA	70.92
MR	65.5622
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-54.56742
PM7_Total_Energy_ev	-3126.40848
PM7_Electronic_Energy_ev	-18562.24391
PM7_Dipole_Debye	4.70201
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.449
PM7_LUMO_Energy_ev	-1.237
PM7_COSMO_Area_square_ang	250.73
PM7_COSMO_Volue_cubic_ang	279.08
PM7_Electron_Affinity_ev	1.237
PM7_Ionization_Energy_ev	9.449
PM7_Energy_Gap_ev	8.212
PM7_Global_Hardness_ev	4.106
PM7_Global_Softness_ev	0.24354603019970775
PM7_Chemical_Potential_ev	-5.343
PM7_Electronigativity_ev	5.343
PM7_Back_Donation_Energy_ev	-1.0265
PM7_Electrophilicity_ev	3.4763332927423285
OPENEYE_Name	(4~{R})-2-(2,6-dichlorophenyl)-4,5-dihydrooxazole-4-carbohydroxamic acid
SMILES	c1cc(c(c(c1)Cl)C2=NC(CO2)C(=O)NO)Cl
Canonical_SMILES	ONC(=O)[C@H]1COC(=N1)c1c(Cl)cccc1Cl
InChI	1/C10H8Cl2N2O3/c11-5-2-1-3-6(12)8(5)10-13-7(4-17-10)9(15)14-16/h1-3,7,16H,4H2,(H,14,15)/f/h14H
InChI_3D	1S/C10H8Cl2N2O3/c11-5-2-1-3-6(12)8(5)10-13-7(4-17-10)9(15)14-16/h1-3,7,16H,4H2,(H,14,15)/t7-/m1/s1
AuxInfo	1/1/N:1,2,3,9,5,6,10,4,8,7,16,17,11,12,13,15,14/E:(2,3)(5,6)(11,12)/F:m/E:m/rA:25cCCCCCCCCCCNNOOOClClHHHHHHHH/rB:d1;s1;;s2d4;d3s4;s4;;;s8s9;d7s10;s8;d8;s7s9;s12;s5;s6;s1;s2;s3;s9;s9;s10;s12;s15;/rC:4.1696,1.8853,0;3.4234,2.551,0;3.9622,.9017,0;2.2646,1.2597,0;2.472,2.2432,0;3.0087,.5839,0;1.3131,.9519,0;.1036,-.9946,0;-.3065,.9519,0;;1.0014,0,0;1.0168,-1.4022,0;-.7059,-1.5817,0;.5007,1.5426,0;1.1205,-2.3968,0;1.7287,2.9122,0;2.8023,-.3946,0;4.6447,2.0412,0;3.5266,3.0403,0;4.3353,.5688,0;-.7634,.7488,0;-.5571,1.3846,0;-.4893,-.1031,0;1.4216,-1.1086,0;1.5771,-2.6005,0;
Duplicates	CHEMBL110493_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110493_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110493_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110493_s0.sdf