CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179312 (95320)

Formula C₆H₉NO

MW 111.14

InChIKey KVHQALCDTOJIBP-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 -22.85748

PM7_Total_Energy_ev -1339.59095

PM7_Electronic_Energy_ev -6040.13124

PM7_Dipole_Debye 2.69318

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.359

PM7_LUMO_Energy_ev 0.309

PM7_COSMO_Area_square_ang 155.69

PM7_COSMO_Volue_cubic_ang 145.06

PM7_Electron_Affinity_ev -0.309

PM7_Ionization_Energy_ev 9.359

PM7_Energy_Gap_ev 9.668

PM7_Global_Hardness_ev 4.834

PM7_Global_Softness_ev 0.2068680182043856

PM7_Chemical_Potential_ev -4.525

PM7_Electronigativity_ev 4.525

PM7_Back_Donation_Energy_ev -1.2085

PM7_Electrophilicity_ev 2.1178759826230866

OPENEYE_Name 5-ethyl-2-methyl-oxazole

SMILES c1c(oc(n1)C)CC

Canonical_SMILES CCc1cnc(o1)C

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

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

AuxInfo 1/0/N:5,4,6,1,3,2,7,8/rA:17nCCCCCCNOHHHHHHHHH/rB:d1;;s3;;s2s5;s1d3;s2s3;s1;s4;s4;s4;s5;s5;s5;s6;s6;/rC:;-.3065,.9519,0;1.3131,.9519,0;2.2646,1.2597,0;-2.2089,1.5692,0;-1.2577,1.2606,0;1.0014,0,0;.5007,1.5426,0;-.2944,-.4041,0;2.1107,1.7354,0;2.4184,.7839,0;2.7403,1.4135,0;-2.3632,1.0936,0;-2.0545,2.0448,0;-2.6844,1.7235,0;-1.412,.785,0;-1.1034,1.7361,0;

Duplicates ChEBI179312

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179312.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179312.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179312.sdf

Formula	C₆H₉NO
MW	111.14
InChIKey	KVHQALCDTOJIBP-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	-22.85748
PM7_Total_Energy_ev	-1339.59095
PM7_Electronic_Energy_ev	-6040.13124
PM7_Dipole_Debye	2.69318
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.359
PM7_LUMO_Energy_ev	0.309
PM7_COSMO_Area_square_ang	155.69
PM7_COSMO_Volue_cubic_ang	145.06
PM7_Electron_Affinity_ev	-0.309
PM7_Ionization_Energy_ev	9.359
PM7_Energy_Gap_ev	9.668
PM7_Global_Hardness_ev	4.834
PM7_Global_Softness_ev	0.2068680182043856
PM7_Chemical_Potential_ev	-4.525
PM7_Electronigativity_ev	4.525
PM7_Back_Donation_Energy_ev	-1.2085
PM7_Electrophilicity_ev	2.1178759826230866
OPENEYE_Name	5-ethyl-2-methyl-oxazole
SMILES	c1c(oc(n1)C)CC
Canonical_SMILES	CCc1cnc(o1)C
InChI	1/C6H9NO/c1-3-6-4-7-5(2)8-6/h4H,3H2,1-2H3
InChI_3D	1S/C6H9NO/c1-3-6-4-7-5(2)8-6/h4H,3H2,1-2H3
AuxInfo	1/0/N:5,4,6,1,3,2,7,8/rA:17nCCCCCCNOHHHHHHHHH/rB:d1;;s3;;s2s5;s1d3;s2s3;s1;s4;s4;s4;s5;s5;s5;s6;s6;/rC:;-.3065,.9519,0;1.3131,.9519,0;2.2646,1.2597,0;-2.2089,1.5692,0;-1.2577,1.2606,0;1.0014,0,0;.5007,1.5426,0;-.2944,-.4041,0;2.1107,1.7354,0;2.4184,.7839,0;2.7403,1.4135,0;-2.3632,1.0936,0;-2.0545,2.0448,0;-2.6844,1.7235,0;-1.412,.785,0;-1.1034,1.7361,0;
Duplicates	ChEBI179312
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179312.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179312.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179312.sdf