CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193841 (2536394)

Formula C₁₄H₁₆ClNO₄

MW 297.74

InChIKey PSAFEPFUPOBJFZ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 37

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.97

logP 3.4146

PSA 53.72

MR 76.143

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -106.27539

PM7_Total_Energy_ev -3568.0951

PM7_Electronic_Energy_ev -23934.47834

PM7_Dipole_Debye 3.6116

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.035

PM7_LUMO_Energy_ev -0.824

PM7_COSMO_Area_square_ang 311.49

PM7_COSMO_Volue_cubic_ang 339.49

PM7_Electron_Affinity_ev 0.824

PM7_Ionization_Energy_ev 9.035

PM7_Energy_Gap_ev 8.211

PM7_Global_Hardness_ev 4.1055

PM7_Global_Softness_ev 0.24357569114602362

PM7_Chemical_Potential_ev -4.9295

PM7_Electronigativity_ev 4.9295

PM7_Back_Donation_Energy_ev -1.026375

PM7_Electrophilicity_ev 2.9594410242357814

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

SMILES c1c(cc(c(c1OC)OC)OC)c2nc(c(o2)C)CCl

Canonical_SMILES COc1cc(cc(c1OC)OC)c1nc(c(o1)C)CCl

InChI 1/C14H16ClNO4/c1-8-10(7-15)16-14(20-8)9-5-11(17-2)13(19-4)12(6-9)18-3/h5-6H,7H2,1-4H3

InChI_3D 1S/C14H16ClNO4/c1-8-10(7-15)16-14(20-8)9-5-11(17-2)13(19-4)12(6-9)18-3/h5-6H,7H2,1-4H3

AuxInfo 1/0/N:10,11,12,13,1,2,14,8,3,7,4,5,6,9,20,15,17,18,19,16/E:(2,3)(5,6)(11,12)(17,18)/rA:36nCCCCCCCCCCCCCCNOOOOClHHHHHHHHHHHHHHHH/rB:;d1s2;s1;d2;d4s5;;d7;s3;s8;;;;s7;s7d9;s8s9;s4s11;s5s12;s6s13;s14;s1;s2;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;/rC:2.4709,2.2382,0;3.0049,.5874,0;2.2646,1.2597,0;3.4274,2.5475,0;3.9613,.8967,0;4.1774,1.8784,0;;-.3065,.9519,0;1.3131,.9519,0;-1.2577,1.2606,0;2.8895,4.1939,0;4.4895,-.7528,0;5.3381,3.164,0;-.5889,-.8082,0;1.0014,0,0;.5007,1.5426,0;3.6337,3.526,0;4.7016,.2244,0;5.1289,2.1861,0;-1.1777,-1.6165,0;2.0993,2.5727,0;2.8996,.0986,0;-1.412,.785,0;-1.1034,1.7361,0;-1.7333,1.4149,0;2.5555,3.8218,0;3.2234,4.566,0;2.5173,4.5279,0;4.9781,-.8589,0;4.0009,-.6468,0;4.3834,-1.2415,0;4.8491,3.2686,0;5.827,3.0594,0;5.4427,3.6529,0;-.993,-.5138,0;-.1847,-1.1027,0;

Duplicates CHEMBL5193841

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193841.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193841.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193841.sdf

Formula	C₁₄H₁₆ClNO₄
MW	297.74
InChIKey	PSAFEPFUPOBJFZ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	37
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.97
logP	3.4146
PSA	53.72
MR	76.143
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-106.27539
PM7_Total_Energy_ev	-3568.0951
PM7_Electronic_Energy_ev	-23934.47834
PM7_Dipole_Debye	3.6116
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.035
PM7_LUMO_Energy_ev	-0.824
PM7_COSMO_Area_square_ang	311.49
PM7_COSMO_Volue_cubic_ang	339.49
PM7_Electron_Affinity_ev	0.824
PM7_Ionization_Energy_ev	9.035
PM7_Energy_Gap_ev	8.211
PM7_Global_Hardness_ev	4.1055
PM7_Global_Softness_ev	0.24357569114602362
PM7_Chemical_Potential_ev	-4.9295
PM7_Electronigativity_ev	4.9295
PM7_Back_Donation_Energy_ev	-1.026375
PM7_Electrophilicity_ev	2.9594410242357814
OPENEYE_Name	4-(chloromethyl)-5-methyl-2-(3,4,5-trimethoxyphenyl)oxazole
SMILES	c1c(cc(c(c1OC)OC)OC)c2nc(c(o2)C)CCl
Canonical_SMILES	COc1cc(cc(c1OC)OC)c1nc(c(o1)C)CCl
InChI	1/C14H16ClNO4/c1-8-10(7-15)16-14(20-8)9-5-11(17-2)13(19-4)12(6-9)18-3/h5-6H,7H2,1-4H3
InChI_3D	1S/C14H16ClNO4/c1-8-10(7-15)16-14(20-8)9-5-11(17-2)13(19-4)12(6-9)18-3/h5-6H,7H2,1-4H3
AuxInfo	1/0/N:10,11,12,13,1,2,14,8,3,7,4,5,6,9,20,15,17,18,19,16/E:(2,3)(5,6)(11,12)(17,18)/rA:36nCCCCCCCCCCCCCCNOOOOClHHHHHHHHHHHHHHHH/rB:;d1s2;s1;d2;d4s5;;d7;s3;s8;;;;s7;s7d9;s8s9;s4s11;s5s12;s6s13;s14;s1;s2;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;/rC:2.4709,2.2382,0;3.0049,.5874,0;2.2646,1.2597,0;3.4274,2.5475,0;3.9613,.8967,0;4.1774,1.8784,0;;-.3065,.9519,0;1.3131,.9519,0;-1.2577,1.2606,0;2.8895,4.1939,0;4.4895,-.7528,0;5.3381,3.164,0;-.5889,-.8082,0;1.0014,0,0;.5007,1.5426,0;3.6337,3.526,0;4.7016,.2244,0;5.1289,2.1861,0;-1.1777,-1.6165,0;2.0993,2.5727,0;2.8996,.0986,0;-1.412,.785,0;-1.1034,1.7361,0;-1.7333,1.4149,0;2.5555,3.8218,0;3.2234,4.566,0;2.5173,4.5279,0;4.9781,-.8589,0;4.0009,-.6468,0;4.3834,-1.2415,0;4.8491,3.2686,0;5.827,3.0594,0;5.4427,3.6529,0;-.993,-.5138,0;-.1847,-1.1027,0;
Duplicates	CHEMBL5193841
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193841.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193841.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193750-0005193999/CHEMBL5193841.sdf