CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110269_s0 (11101)

Formula C₁₀H₉NO₃

MW 191.19

InChIKey QNPHKDLKBBKGQM-XWKXFZRBNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 23

Number_Heavy_Atoms 14

Number_Rings 2

Number_Bonds 24

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -1.98

logP 0.3522

PSA 58.89

MR 53.5828

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -72.59295

PM7_Total_Energy_ev -2421.09381

PM7_Electronic_Energy_ev -13059.71536

PM7_Dipole_Debye 2.66088

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.841

PM7_LUMO_Energy_ev -0.67

PM7_COSMO_Area_square_ang 212.43

PM7_COSMO_Volue_cubic_ang 217.33

PM7_Electron_Affinity_ev 0.67

PM7_Ionization_Energy_ev 9.841

PM7_Energy_Gap_ev 9.171

PM7_Global_Hardness_ev 4.5855

PM7_Global_Softness_ev 0.2180787264202377

PM7_Chemical_Potential_ev -5.2555

PM7_Electronigativity_ev 5.2555

PM7_Back_Donation_Energy_ev -1.146375

PM7_Electrophilicity_ev 3.0116977701450223

OPENEYE_Name (4~{R})-2-phenyl-4,5-dihydrooxazole-4-carboxylic acid

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

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

InChI 1/C10H9NO3/c12-10(13)8-6-14-9(11-8)7-4-2-1-3-5-7/h1-5,8H,6H2,(H,12,13)/f/h12H

InChI_3D 1S/C10H9NO3/c12-10(13)8-6-14-9(11-8)7-4-2-1-3-5-7/h1-5,8H,6H2,(H,12,13)/t8-/m1/s1

AuxInfo 1/1/N:1,2,3,4,5,9,6,10,7,8,11,12,14,13/E:(2,3)(4,5)(12,13)/F:1,2,3,4,5,9,6,10,7,8,11,14,12,13/E:(2,3)(4,5)/rA:23cCCCCCCCCCCNOOOHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s6;;;s8s9;d7s10;d8;s7s9;s8;s1;s2;s3;s4;s5;s9;s9;s10;s14;/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;;1.0014,0,0;-.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;1.0687,-1.8995,0;

Duplicates CHEMBL110269_s0;CHEMBL1095377

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110269_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110269_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110269_s0.sdf

Formula	C₁₀H₉NO₃
MW	191.19
InChIKey	QNPHKDLKBBKGQM-XWKXFZRBNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	23
Number_Heavy_Atoms	14
Number_Rings	2
Number_Bonds	24
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-1.98
logP	0.3522
PSA	58.89
MR	53.5828
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-72.59295
PM7_Total_Energy_ev	-2421.09381
PM7_Electronic_Energy_ev	-13059.71536
PM7_Dipole_Debye	2.66088
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.841
PM7_LUMO_Energy_ev	-0.67
PM7_COSMO_Area_square_ang	212.43
PM7_COSMO_Volue_cubic_ang	217.33
PM7_Electron_Affinity_ev	0.67
PM7_Ionization_Energy_ev	9.841
PM7_Energy_Gap_ev	9.171
PM7_Global_Hardness_ev	4.5855
PM7_Global_Softness_ev	0.2180787264202377
PM7_Chemical_Potential_ev	-5.2555
PM7_Electronigativity_ev	5.2555
PM7_Back_Donation_Energy_ev	-1.146375
PM7_Electrophilicity_ev	3.0116977701450223
OPENEYE_Name	(4~{R})-2-phenyl-4,5-dihydrooxazole-4-carboxylic acid
SMILES	c1ccc(cc1)C2=NC(CO2)C(=O)O
Canonical_SMILES	OC(=O)[C@H]1COC(=N1)c1ccccc1
InChI	1/C10H9NO3/c12-10(13)8-6-14-9(11-8)7-4-2-1-3-5-7/h1-5,8H,6H2,(H,12,13)/f/h12H
InChI_3D	1S/C10H9NO3/c12-10(13)8-6-14-9(11-8)7-4-2-1-3-5-7/h1-5,8H,6H2,(H,12,13)/t8-/m1/s1
AuxInfo	1/1/N:1,2,3,4,5,9,6,10,7,8,11,12,14,13/E:(2,3)(4,5)(12,13)/F:1,2,3,4,5,9,6,10,7,8,11,14,12,13/E:(2,3)(4,5)/rA:23cCCCCCCCCCCNOOOHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s6;;;s8s9;d7s10;d8;s7s9;s8;s1;s2;s3;s4;s5;s9;s9;s10;s14;/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;;1.0014,0,0;-.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;1.0687,-1.8995,0;
Duplicates	CHEMBL110269_s0;CHEMBL1095377
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110269_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110269_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110269_s0.sdf