CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194850 (108035)

Formula C₁₂H₁₃NO₂

MW 203.24

InChIKey JYWHQBLLIBQGCU-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 15

Number_Rings 2

Number_Bonds 29

Rotat_Bonds 4

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.88

logP 2.1848

PSA 46.26

MR 57.8398

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -31.90185

PM7_Total_Energy_ev -2425.28749

PM7_Electronic_Energy_ev -14293.67315

PM7_Dipole_Debye 3.59162

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.833

PM7_LUMO_Energy_ev -0.479

PM7_COSMO_Area_square_ang 242.41

PM7_COSMO_Volue_cubic_ang 249.42

PM7_Electron_Affinity_ev 0.479

PM7_Ionization_Energy_ev 8.833

PM7_Energy_Gap_ev 8.354

PM7_Global_Hardness_ev 4.177

PM7_Global_Softness_ev 0.23940627244433804

PM7_Chemical_Potential_ev -4.656

PM7_Electronigativity_ev 4.656

PM7_Back_Donation_Energy_ev -1.04425

PM7_Electrophilicity_ev 2.5949648072779508

OPENEYE_Name 2-(5-methyl-2-phenyl-oxazol-4-yl)ethanol

SMILES c1ccc(cc1)c2nc(c(o2)C)CCO

Canonical_SMILES OCCc1nc(oc1C)c1ccccc1

InChI 1/C12H13NO2/c1-9-11(7-8-14)13-12(15-9)10-5-3-2-4-6-10/h2-6,14H,7-8H2,1H3

InChI_3D 1S/C12H13NO2/c1-9-11(7-8-14)13-12(15-9)10-5-3-2-4-6-10/h2-6,14H,7-8H2,1H3

AuxInfo 1/0/N:10,1,2,3,4,5,11,12,8,6,7,9,13,15,14/E:(3,4)(5,6)/rA:28nCCCCCCCCCCCCNOOHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;s6;s8;s7;s11;s7d9;s8s9;s12;s1;s2;s3;s4;s5;s10;s10;s10;s11;s11;s12;s12;s15;/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;;-.3065,.9519,0;1.3131,.9519,0;-1.2577,1.2606,0;-.5889,-.8082,0;-1.1777,-1.6165,0;1.0014,0,0;.5007,1.5426,0;-1.7666,-2.4247,0;4.6531,2.0322,0;4.3426,.5653,0;3.5424,3.0394,0;2.9114,.1013,0;2.1105,2.5775,0;-1.412,.785,0;-1.1034,1.7361,0;-1.7333,1.4149,0;-.1847,-1.1027,0;-.993,-.5138,0;-.7736,-1.9109,0;-1.5818,-1.322,0;-1.5638,-2.8818,0;

Duplicates ChEBI194850

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194850.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194850.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194850.sdf

Formula	C₁₂H₁₃NO₂
MW	203.24
InChIKey	JYWHQBLLIBQGCU-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	15
Number_Rings	2
Number_Bonds	29
Rotat_Bonds	4
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.88
logP	2.1848
PSA	46.26
MR	57.8398
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-31.90185
PM7_Total_Energy_ev	-2425.28749
PM7_Electronic_Energy_ev	-14293.67315
PM7_Dipole_Debye	3.59162
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.833
PM7_LUMO_Energy_ev	-0.479
PM7_COSMO_Area_square_ang	242.41
PM7_COSMO_Volue_cubic_ang	249.42
PM7_Electron_Affinity_ev	0.479
PM7_Ionization_Energy_ev	8.833
PM7_Energy_Gap_ev	8.354
PM7_Global_Hardness_ev	4.177
PM7_Global_Softness_ev	0.23940627244433804
PM7_Chemical_Potential_ev	-4.656
PM7_Electronigativity_ev	4.656
PM7_Back_Donation_Energy_ev	-1.04425
PM7_Electrophilicity_ev	2.5949648072779508
OPENEYE_Name	2-(5-methyl-2-phenyl-oxazol-4-yl)ethanol
SMILES	c1ccc(cc1)c2nc(c(o2)C)CCO
Canonical_SMILES	OCCc1nc(oc1C)c1ccccc1
InChI	1/C12H13NO2/c1-9-11(7-8-14)13-12(15-9)10-5-3-2-4-6-10/h2-6,14H,7-8H2,1H3
InChI_3D	1S/C12H13NO2/c1-9-11(7-8-14)13-12(15-9)10-5-3-2-4-6-10/h2-6,14H,7-8H2,1H3
AuxInfo	1/0/N:10,1,2,3,4,5,11,12,8,6,7,9,13,15,14/E:(3,4)(5,6)/rA:28nCCCCCCCCCCCCNOOHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;s6;s8;s7;s11;s7d9;s8s9;s12;s1;s2;s3;s4;s5;s10;s10;s10;s11;s11;s12;s12;s15;/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;;-.3065,.9519,0;1.3131,.9519,0;-1.2577,1.2606,0;-.5889,-.8082,0;-1.1777,-1.6165,0;1.0014,0,0;.5007,1.5426,0;-1.7666,-2.4247,0;4.6531,2.0322,0;4.3426,.5653,0;3.5424,3.0394,0;2.9114,.1013,0;2.1105,2.5775,0;-1.412,.785,0;-1.1034,1.7361,0;-1.7333,1.4149,0;-.1847,-1.1027,0;-.993,-.5138,0;-.7736,-1.9109,0;-1.5818,-1.322,0;-1.5638,-2.8818,0;
Duplicates	ChEBI194850
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194850.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194850.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194850.sdf