CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110118_s0 (10910)

Formula C₁₁H₁₁NO₃

MW 205.21

InChIKey DVPGDAXTDJUMAS-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 26

Number_Heavy_Atoms 15

Number_Rings 2

Number_Bonds 27

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 4

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.19

logP 0.4406

PSA 47.89

MR 57.903

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -68.68528

PM7_Total_Energy_ev -2570.66296

PM7_Electronic_Energy_ev -14641.7956

PM7_Dipole_Debye 2.60768

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.719

PM7_LUMO_Energy_ev -0.583

PM7_COSMO_Area_square_ang 232.6

PM7_COSMO_Volue_cubic_ang 238.86

PM7_Electron_Affinity_ev 0.583

PM7_Ionization_Energy_ev 9.719

PM7_Energy_Gap_ev 9.136

PM7_Global_Hardness_ev 4.568

PM7_Global_Softness_ev 0.21891418563922943

PM7_Chemical_Potential_ev -5.151

PM7_Electronigativity_ev 5.151

PM7_Back_Donation_Energy_ev -1.142

PM7_Electrophilicity_ev 2.9042032618213662

OPENEYE_Name methyl (4~{R})-2-phenyl-4,5-dihydrooxazole-4-carboxylate

SMILES c1ccc(cc1)C2=NC(CO2)C(=O)OC

Canonical_SMILES COC(=O)[C@H]1COC(=N1)c1ccccc1

InChI 1/C11H11NO3/c1-14-11(13)9-7-15-10(12-9)8-5-3-2-4-6-8/h2-6,9H,7H2,1H3

InChI_3D 1S/C11H11NO3/c1-14-11(13)9-7-15-10(12-9)8-5-3-2-4-6-8/h2-6,9H,7H2,1H3/t9-/m1/s1

AuxInfo 1/0/N:11,1,2,3,4,5,9,6,10,7,8,12,13,15,14/E:(3,4)(5,6)/rA:26cCCCCCCCCCCCNOOOHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s6;;;s8s9;;d7s10;d8;s7s9;s8s11;s1;s2;s3;s4;s5;s9;s9;s10;s11;s11;s11;/rC:4.1774,1.8784,0;3.971,.8999,0;3.4371,2.5507,0;3.0146,.5905,0;2.4806,2.2413,0;2.2646,1.2597,0;1.3131,.9519,0;.1036,-.9946,0;-.3065,.9519,0;;1.1205,-2.3968,0;1.0014,0,0;-.7059,-1.5817,0;.5007,1.5426,0;1.0168,-1.4022,0;4.6531,2.0322,0;4.3426,.5653,0;3.5424,3.0394,0;2.9114,.1013,0;2.1105,2.5775,0;-.7634,.7488,0;-.5571,1.3846,0;-.4893,-.1031,0;1.6178,-2.3449,0;.6232,-2.4486,0;1.1723,-2.8941,0;

Duplicates CHEMBL110118_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110118_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110118_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110118_s0.sdf

Formula	C₁₁H₁₁NO₃
MW	205.21
InChIKey	DVPGDAXTDJUMAS-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	26
Number_Heavy_Atoms	15
Number_Rings	2
Number_Bonds	27
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	4
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.19
logP	0.4406
PSA	47.89
MR	57.903
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-68.68528
PM7_Total_Energy_ev	-2570.66296
PM7_Electronic_Energy_ev	-14641.7956
PM7_Dipole_Debye	2.60768
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.719
PM7_LUMO_Energy_ev	-0.583
PM7_COSMO_Area_square_ang	232.6
PM7_COSMO_Volue_cubic_ang	238.86
PM7_Electron_Affinity_ev	0.583
PM7_Ionization_Energy_ev	9.719
PM7_Energy_Gap_ev	9.136
PM7_Global_Hardness_ev	4.568
PM7_Global_Softness_ev	0.21891418563922943
PM7_Chemical_Potential_ev	-5.151
PM7_Electronigativity_ev	5.151
PM7_Back_Donation_Energy_ev	-1.142
PM7_Electrophilicity_ev	2.9042032618213662
OPENEYE_Name	methyl (4~{R})-2-phenyl-4,5-dihydrooxazole-4-carboxylate
SMILES	c1ccc(cc1)C2=NC(CO2)C(=O)OC
Canonical_SMILES	COC(=O)[C@H]1COC(=N1)c1ccccc1
InChI	1/C11H11NO3/c1-14-11(13)9-7-15-10(12-9)8-5-3-2-4-6-8/h2-6,9H,7H2,1H3
InChI_3D	1S/C11H11NO3/c1-14-11(13)9-7-15-10(12-9)8-5-3-2-4-6-8/h2-6,9H,7H2,1H3/t9-/m1/s1
AuxInfo	1/0/N:11,1,2,3,4,5,9,6,10,7,8,12,13,15,14/E:(3,4)(5,6)/rA:26cCCCCCCCCCCCNOOOHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s6;;;s8s9;;d7s10;d8;s7s9;s8s11;s1;s2;s3;s4;s5;s9;s9;s10;s11;s11;s11;/rC:4.1774,1.8784,0;3.971,.8999,0;3.4371,2.5507,0;3.0146,.5905,0;2.4806,2.2413,0;2.2646,1.2597,0;1.3131,.9519,0;.1036,-.9946,0;-.3065,.9519,0;;1.1205,-2.3968,0;1.0014,0,0;-.7059,-1.5817,0;.5007,1.5426,0;1.0168,-1.4022,0;4.6531,2.0322,0;4.3426,.5653,0;3.5424,3.0394,0;2.9114,.1013,0;2.1105,2.5775,0;-.7634,.7488,0;-.5571,1.3846,0;-.4893,-.1031,0;1.6178,-2.3449,0;.6232,-2.4486,0;1.1723,-2.8941,0;
Duplicates	CHEMBL110118_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110118_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110118_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110118_s0.sdf