CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193628 (106940)

Formula C₇H₁₁NO

MW 125.17

InChIKey XOOCKFZHDAFKNK-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 20

Number_Heavy_Atoms 9

Number_Rings 1

Number_Bonds 20

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 1.37

logP 1.8538

PSA 26.03

MR 36.208

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -31.76855

PM7_Total_Energy_ev -1489.70818

PM7_Electronic_Energy_ev -7345.11166

PM7_Dipole_Debye 2.16391

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.061

PM7_LUMO_Energy_ev 0.423

PM7_COSMO_Area_square_ang 172.99

PM7_COSMO_Volue_cubic_ang 167.2

PM7_Electron_Affinity_ev -0.423

PM7_Ionization_Energy_ev 9.061

PM7_Energy_Gap_ev 9.484

PM7_Global_Hardness_ev 4.742

PM7_Global_Softness_ev 0.21088148460565162

PM7_Chemical_Potential_ev -4.319

PM7_Electronigativity_ev 4.319

PM7_Back_Donation_Energy_ev -1.1855

PM7_Electrophilicity_ev 1.9668664065795023

OPENEYE_Name 5-ethyl-2,4-dimethyl-oxazole

SMILES c1(c(oc(n1)C)CC)C

Canonical_SMILES CCc1oc(nc1C)C

InChI 1/C7H11NO/c1-4-7-5(2)8-6(3)9-7/h4H2,1-3H3

InChI_3D 1S/C7H11NO/c1-4-7-5(2)8-6(3)9-7/h4H2,1-3H3

AuxInfo 1/0/N:6,4,5,7,1,3,2,8,9/rA:20nCCCCCCCNOHHHHHHHHHHH/rB:d1;;s1;s3;;s2s6;s1d3;s2s3;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;/rC:;-.3065,.9519,0;1.3131,.9519,0;-.5889,-.8082,0;2.2646,1.2597,0;-2.2089,1.5692,0;-1.2577,1.2606,0;1.0014,0,0;.5007,1.5426,0;-.1847,-1.1027,0;-.993,-.5138,0;-.8833,-1.2124,0;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 ChEBI193628

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193628.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193628.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193628.sdf

Formula	C₇H₁₁NO
MW	125.17
InChIKey	XOOCKFZHDAFKNK-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	20
Number_Heavy_Atoms	9
Number_Rings	1
Number_Bonds	20
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	1.37
logP	1.8538
PSA	26.03
MR	36.208
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-31.76855
PM7_Total_Energy_ev	-1489.70818
PM7_Electronic_Energy_ev	-7345.11166
PM7_Dipole_Debye	2.16391
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.061
PM7_LUMO_Energy_ev	0.423
PM7_COSMO_Area_square_ang	172.99
PM7_COSMO_Volue_cubic_ang	167.2
PM7_Electron_Affinity_ev	-0.423
PM7_Ionization_Energy_ev	9.061
PM7_Energy_Gap_ev	9.484
PM7_Global_Hardness_ev	4.742
PM7_Global_Softness_ev	0.21088148460565162
PM7_Chemical_Potential_ev	-4.319
PM7_Electronigativity_ev	4.319
PM7_Back_Donation_Energy_ev	-1.1855
PM7_Electrophilicity_ev	1.9668664065795023
OPENEYE_Name	5-ethyl-2,4-dimethyl-oxazole
SMILES	c1(c(oc(n1)C)CC)C
Canonical_SMILES	CCc1oc(nc1C)C
InChI	1/C7H11NO/c1-4-7-5(2)8-6(3)9-7/h4H2,1-3H3
InChI_3D	1S/C7H11NO/c1-4-7-5(2)8-6(3)9-7/h4H2,1-3H3
AuxInfo	1/0/N:6,4,5,7,1,3,2,8,9/rA:20nCCCCCCCNOHHHHHHHHHHH/rB:d1;;s1;s3;;s2s6;s1d3;s2s3;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;/rC:;-.3065,.9519,0;1.3131,.9519,0;-.5889,-.8082,0;2.2646,1.2597,0;-2.2089,1.5692,0;-1.2577,1.2606,0;1.0014,0,0;.5007,1.5426,0;-.1847,-1.1027,0;-.993,-.5138,0;-.8833,-1.2124,0;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	ChEBI193628
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193628.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193628.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193628.sdf