CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110494_s0 (11339)

Formula C₁₀H₉ClN₂O₃

MW 240.65

InChIKey IGJQKRRDOZZXDF-NDKGDYFDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 16

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 0.99

logP 0.8173

PSA 70.92

MR 60.5522

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -46.72645

PM7_Total_Energy_ev -2872.94719

PM7_Electronic_Energy_ev -16654.29985

PM7_Dipole_Debye 5.13587

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.405

PM7_LUMO_Energy_ev -1.106

PM7_COSMO_Area_square_ang 236.76

PM7_COSMO_Volue_cubic_ang 253.3

PM7_Electron_Affinity_ev 1.106

PM7_Ionization_Energy_ev 9.405

PM7_Energy_Gap_ev 8.299

PM7_Global_Hardness_ev 4.1495

PM7_Global_Softness_ev 0.24099289070972407

PM7_Chemical_Potential_ev -5.2555

PM7_Electronigativity_ev 5.2555

PM7_Back_Donation_Energy_ev -1.037375

PM7_Electrophilicity_ev 3.3281455898301

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

SMILES c1ccc(c(c1)C2=NC(CO2)C(=O)NO)Cl

Canonical_SMILES ONC(=O)[C@H]1COC(=N1)c1ccccc1Cl

InChI 1/C10H9ClN2O3/c11-7-4-2-1-3-6(7)10-12-8(5-16-10)9(14)13-15/h1-4,8,15H,5H2,(H,13,14)/f/h13H

InChI_3D 1S/C10H9ClN2O3/c11-7-4-2-1-3-6(7)10-12-8(5-16-10)9(14)13-15/h1-4,8,15H,5H2,(H,13,14)/t8-/m1/s1

AuxInfo 1/1/N:1,2,3,4,9,5,6,10,8,7,16,11,12,13,15,14/F:m/rA:25cCCCCCCCCCCNNOOOClHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;;;s8s9;d7s10;s8;d8;s7s9;s12;s6;s1;s2;s3;s4;s9;s9;s10;s12;s15;/rC:3.4234,2.551,0;4.1696,1.8853,0;2.472,2.2432,0;3.9622,.9017,0;2.2646,1.2597,0;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;2.8023,-.3946,0;3.5266,3.0403,0;4.6447,2.0412,0;2.1003,2.5777,0;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 CHEMBL110494_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110494_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110494_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110494_s0.sdf

Formula	C₁₀H₉ClN₂O₃
MW	240.65
InChIKey	IGJQKRRDOZZXDF-NDKGDYFDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	16
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	0.99
logP	0.8173
PSA	70.92
MR	60.5522
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-46.72645
PM7_Total_Energy_ev	-2872.94719
PM7_Electronic_Energy_ev	-16654.29985
PM7_Dipole_Debye	5.13587
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.405
PM7_LUMO_Energy_ev	-1.106
PM7_COSMO_Area_square_ang	236.76
PM7_COSMO_Volue_cubic_ang	253.3
PM7_Electron_Affinity_ev	1.106
PM7_Ionization_Energy_ev	9.405
PM7_Energy_Gap_ev	8.299
PM7_Global_Hardness_ev	4.1495
PM7_Global_Softness_ev	0.24099289070972407
PM7_Chemical_Potential_ev	-5.2555
PM7_Electronigativity_ev	5.2555
PM7_Back_Donation_Energy_ev	-1.037375
PM7_Electrophilicity_ev	3.3281455898301
OPENEYE_Name	(4~{R})-2-(2-chlorophenyl)-4,5-dihydrooxazole-4-carbohydroxamic acid
SMILES	c1ccc(c(c1)C2=NC(CO2)C(=O)NO)Cl
Canonical_SMILES	ONC(=O)[C@H]1COC(=N1)c1ccccc1Cl
InChI	1/C10H9ClN2O3/c11-7-4-2-1-3-6(7)10-12-8(5-16-10)9(14)13-15/h1-4,8,15H,5H2,(H,13,14)/f/h13H
InChI_3D	1S/C10H9ClN2O3/c11-7-4-2-1-3-6(7)10-12-8(5-16-10)9(14)13-15/h1-4,8,15H,5H2,(H,13,14)/t8-/m1/s1
AuxInfo	1/1/N:1,2,3,4,9,5,6,10,8,7,16,11,12,13,15,14/F:m/rA:25cCCCCCCCCCCNNOOOClHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;;;s8s9;d7s10;s8;d8;s7s9;s12;s6;s1;s2;s3;s4;s9;s9;s10;s12;s15;/rC:3.4234,2.551,0;4.1696,1.8853,0;2.472,2.2432,0;3.9622,.9017,0;2.2646,1.2597,0;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;2.8023,-.3946,0;3.5266,3.0403,0;4.6447,2.0412,0;2.1003,2.5777,0;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	CHEMBL110494_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110494_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110494_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110494_s0.sdf