CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196980 (2539828)

Formula C₁₃H₁₄ClNO₃

MW 267.71

InChIKey CWEJNAPEPLYACX-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 33

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.89

logP 3.406

PSA 44.49

MR 69.651

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -72.47667

PM7_Total_Energy_ev -3123.42017

PM7_Electronic_Energy_ev -19558.47805

PM7_Dipole_Debye 5.71143

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.695

PM7_LUMO_Energy_ev -0.601

PM7_COSMO_Area_square_ang 288.57

PM7_COSMO_Volue_cubic_ang 305.67

PM7_Electron_Affinity_ev 0.601

PM7_Ionization_Energy_ev 8.695

PM7_Energy_Gap_ev 8.094

PM7_Global_Hardness_ev 4.047

PM7_Global_Softness_ev 0.24709661477637757

PM7_Chemical_Potential_ev -4.648

PM7_Electronigativity_ev 4.648

PM7_Back_Donation_Energy_ev -1.01175

PM7_Electrophilicity_ev 2.6691257721769213

OPENEYE_Name 4-(chloromethyl)-2-(3,4-dimethoxyphenyl)-5-methyl-oxazole

SMILES c1cc(c(cc1c2nc(c(o2)C)CCl)OC)OC

Canonical_SMILES COc1cc(ccc1OC)c1nc(c(o1)C)CCl

InChI 1/C13H14ClNO3/c1-8-10(7-14)15-13(18-8)9-4-5-11(16-2)12(6-9)17-3/h4-6H,7H2,1-3H3

InChI_3D 1S/C13H14ClNO3/c1-8-10(7-14)15-13(18-8)9-4-5-11(16-2)12(6-9)17-3/h4-6H,7H2,1-3H3

AuxInfo 1/0/N:10,11,12,1,2,3,13,8,4,7,5,6,9,18,14,16,17,15/rA:32nCCCCCCCCCCCCCNOOOClHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;d7;s4;s8;;;s7;s7d9;s8s9;s5s11;s6s12;s13;s1;s2;s3;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;/rC:2.4752,2.2373,0;3.4253,2.5492,0;3.0117,.5871,0;2.2646,1.2597,0;4.1724,1.8766,0;3.9694,.8922,0;;-.3065,.9519,0;1.3131,.9519,0;-1.2577,1.2606,0;5.3274,3.1674,0;4.5048,-.755,0;-.5889,-.8082,0;1.0014,0,0;.5007,1.5426,0;5.1225,2.1886,0;4.7126,.2232,0;-1.1777,-1.6165,0;2.1036,2.5718,0;3.5285,3.0384,0;2.9063,.0984,0;-1.412,.785,0;-1.1034,1.7361,0;-1.7333,1.4149,0;4.8381,3.2698,0;5.8168,3.0649,0;5.4299,3.6567,0;4.0157,-.6511,0;4.9939,-.8589,0;4.4009,-1.2441,0;-.993,-.5138,0;-.1847,-1.1027,0;

Duplicates CHEMBL5196980

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196980.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196980.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196980.sdf

Formula	C₁₃H₁₄ClNO₃
MW	267.71
InChIKey	CWEJNAPEPLYACX-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	33
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.89
logP	3.406
PSA	44.49
MR	69.651
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-72.47667
PM7_Total_Energy_ev	-3123.42017
PM7_Electronic_Energy_ev	-19558.47805
PM7_Dipole_Debye	5.71143
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.695
PM7_LUMO_Energy_ev	-0.601
PM7_COSMO_Area_square_ang	288.57
PM7_COSMO_Volue_cubic_ang	305.67
PM7_Electron_Affinity_ev	0.601
PM7_Ionization_Energy_ev	8.695
PM7_Energy_Gap_ev	8.094
PM7_Global_Hardness_ev	4.047
PM7_Global_Softness_ev	0.24709661477637757
PM7_Chemical_Potential_ev	-4.648
PM7_Electronigativity_ev	4.648
PM7_Back_Donation_Energy_ev	-1.01175
PM7_Electrophilicity_ev	2.6691257721769213
OPENEYE_Name	4-(chloromethyl)-2-(3,4-dimethoxyphenyl)-5-methyl-oxazole
SMILES	c1cc(c(cc1c2nc(c(o2)C)CCl)OC)OC
Canonical_SMILES	COc1cc(ccc1OC)c1nc(c(o1)C)CCl
InChI	1/C13H14ClNO3/c1-8-10(7-14)15-13(18-8)9-4-5-11(16-2)12(6-9)17-3/h4-6H,7H2,1-3H3
InChI_3D	1S/C13H14ClNO3/c1-8-10(7-14)15-13(18-8)9-4-5-11(16-2)12(6-9)17-3/h4-6H,7H2,1-3H3
AuxInfo	1/0/N:10,11,12,1,2,3,13,8,4,7,5,6,9,18,14,16,17,15/rA:32nCCCCCCCCCCCCCNOOOClHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;d7;s4;s8;;;s7;s7d9;s8s9;s5s11;s6s12;s13;s1;s2;s3;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;/rC:2.4752,2.2373,0;3.4253,2.5492,0;3.0117,.5871,0;2.2646,1.2597,0;4.1724,1.8766,0;3.9694,.8922,0;;-.3065,.9519,0;1.3131,.9519,0;-1.2577,1.2606,0;5.3274,3.1674,0;4.5048,-.755,0;-.5889,-.8082,0;1.0014,0,0;.5007,1.5426,0;5.1225,2.1886,0;4.7126,.2232,0;-1.1777,-1.6165,0;2.1036,2.5718,0;3.5285,3.0384,0;2.9063,.0984,0;-1.412,.785,0;-1.1034,1.7361,0;-1.7333,1.4149,0;4.8381,3.2698,0;5.8168,3.0649,0;5.4299,3.6567,0;4.0157,-.6511,0;4.9939,-.8589,0;4.4009,-1.2441,0;-.993,-.5138,0;-.1847,-1.1027,0;
Duplicates	CHEMBL5196980
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196980.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196980.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196750-0005196999/CHEMBL5196980.sdf