CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179315 (95323)

Formula C₆H₉NO

MW 111.14

InChIKey FLRAVPRRUDBVKJ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 17

Number_Heavy_Atoms 8

Number_Rings 1

Number_Bonds 17

Rotat_Bonds 1

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 1.13

logP 1.5454

PSA 26.03

MR 31.242

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -21.16542

PM7_Total_Energy_ev -1339.51939

PM7_Electronic_Energy_ev -6014.97876

PM7_Dipole_Debye 1.41152

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.456

PM7_LUMO_Energy_ev 0.28

PM7_COSMO_Area_square_ang 154.65

PM7_COSMO_Volue_cubic_ang 143.77

PM7_Electron_Affinity_ev -0.28

PM7_Ionization_Energy_ev 9.456

PM7_Energy_Gap_ev 9.736

PM7_Global_Hardness_ev 4.868

PM7_Global_Softness_ev 0.20542317173377156

PM7_Chemical_Potential_ev -4.588

PM7_Electronigativity_ev 4.588

PM7_Back_Donation_Energy_ev -1.217

PM7_Electrophilicity_ev 2.1620525883319637

OPENEYE_Name 4-ethyl-2-methyl-oxazole

SMILES c1c(nc(o1)C)CC

Canonical_SMILES CCc1coc(n1)C

InChI 1/C6H9NO/c1-3-6-4-8-5(2)7-6/h4H,3H2,1-2H3

InChI_3D 1S/C6H9NO/c1-3-6-4-8-5(2)7-6/h4H,3H2,1-2H3

AuxInfo 1/0/N:5,4,6,1,3,2,7,8/rA:17nCCCCCCNOHHHHHHHHH/rB:d1;;s3;;s2s5;s2d3;s1s3;s1;s4;s4;s4;s5;s5;s5;s6;s6;/rC:-.3065,.9519,0;;1.3131,.9519,0;2.2646,1.2597,0;-1.1777,-1.6165,0;-.5889,-.8082,0;1.0014,0,0;.5007,1.5426,0;-.7821,1.1062,0;2.1107,1.7354,0;2.4184,.7839,0;2.7403,1.4135,0;-.7736,-1.9109,0;-1.5818,-1.322,0;-1.4721,-2.0206,0;-.1847,-1.1027,0;-.993,-.5138,0;

Duplicates ChEBI179315

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179315.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179315.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179315.sdf

Formula	C₆H₉NO
MW	111.14
InChIKey	FLRAVPRRUDBVKJ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	17
Number_Heavy_Atoms	8
Number_Rings	1
Number_Bonds	17
Rotat_Bonds	1
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	1.13
logP	1.5454
PSA	26.03
MR	31.242
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-21.16542
PM7_Total_Energy_ev	-1339.51939
PM7_Electronic_Energy_ev	-6014.97876
PM7_Dipole_Debye	1.41152
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.456
PM7_LUMO_Energy_ev	0.28
PM7_COSMO_Area_square_ang	154.65
PM7_COSMO_Volue_cubic_ang	143.77
PM7_Electron_Affinity_ev	-0.28
PM7_Ionization_Energy_ev	9.456
PM7_Energy_Gap_ev	9.736
PM7_Global_Hardness_ev	4.868
PM7_Global_Softness_ev	0.20542317173377156
PM7_Chemical_Potential_ev	-4.588
PM7_Electronigativity_ev	4.588
PM7_Back_Donation_Energy_ev	-1.217
PM7_Electrophilicity_ev	2.1620525883319637
OPENEYE_Name	4-ethyl-2-methyl-oxazole
SMILES	c1c(nc(o1)C)CC
Canonical_SMILES	CCc1coc(n1)C
InChI	1/C6H9NO/c1-3-6-4-8-5(2)7-6/h4H,3H2,1-2H3
InChI_3D	1S/C6H9NO/c1-3-6-4-8-5(2)7-6/h4H,3H2,1-2H3
AuxInfo	1/0/N:5,4,6,1,3,2,7,8/rA:17nCCCCCCNOHHHHHHHHH/rB:d1;;s3;;s2s5;s2d3;s1s3;s1;s4;s4;s4;s5;s5;s5;s6;s6;/rC:-.3065,.9519,0;;1.3131,.9519,0;2.2646,1.2597,0;-1.1777,-1.6165,0;-.5889,-.8082,0;1.0014,0,0;.5007,1.5426,0;-.7821,1.1062,0;2.1107,1.7354,0;2.4184,.7839,0;2.7403,1.4135,0;-.7736,-1.9109,0;-1.5818,-1.322,0;-1.4721,-2.0206,0;-.1847,-1.1027,0;-.993,-.5138,0;
Duplicates	ChEBI179315
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179315.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179315.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179315.sdf