CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193627 (106939)

Formula C₇H₁₁NO

MW 125.17

InChIKey YZZBROGKUWYQOL-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 -31.70925

PM7_Total_Energy_ev -1489.70555

PM7_Electronic_Energy_ev -7334.43622

PM7_Dipole_Debye 2.16263

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.064

PM7_LUMO_Energy_ev 0.435

PM7_COSMO_Area_square_ang 172.3

PM7_COSMO_Volue_cubic_ang 166.69

PM7_Electron_Affinity_ev -0.435

PM7_Ionization_Energy_ev 9.064

PM7_Energy_Gap_ev 9.499

PM7_Global_Hardness_ev 4.7495

PM7_Global_Softness_ev 0.21054847878724076

PM7_Chemical_Potential_ev -4.3145

PM7_Electronigativity_ev 4.3145

PM7_Back_Donation_Energy_ev -1.187375

PM7_Electrophilicity_ev 1.9596705179492577

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

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

Canonical_SMILES CCc1nc(oc1C)C

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

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

AuxInfo 1/0/N:6,4,5,7,2,3,1,8,9/rA:20nCCCCCCCNOHHHHHHHHHHH/rB:d1;;s2;s3;;s1s6;s1d3;s2s3;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;/rC:;-.3065,.9519,0;1.3131,.9519,0;-1.2577,1.2606,0;2.2646,1.2597,0;-1.1777,-1.6165,0;-.5889,-.8082,0;1.0014,0,0;.5007,1.5426,0;-1.412,.785,0;-1.1034,1.7361,0;-1.7333,1.4149,0;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 ChEBI193627

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193627.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193627.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193627.sdf

Formula	C₇H₁₁NO
MW	125.17
InChIKey	YZZBROGKUWYQOL-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	-31.70925
PM7_Total_Energy_ev	-1489.70555
PM7_Electronic_Energy_ev	-7334.43622
PM7_Dipole_Debye	2.16263
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.064
PM7_LUMO_Energy_ev	0.435
PM7_COSMO_Area_square_ang	172.3
PM7_COSMO_Volue_cubic_ang	166.69
PM7_Electron_Affinity_ev	-0.435
PM7_Ionization_Energy_ev	9.064
PM7_Energy_Gap_ev	9.499
PM7_Global_Hardness_ev	4.7495
PM7_Global_Softness_ev	0.21054847878724076
PM7_Chemical_Potential_ev	-4.3145
PM7_Electronigativity_ev	4.3145
PM7_Back_Donation_Energy_ev	-1.187375
PM7_Electrophilicity_ev	1.9596705179492577
OPENEYE_Name	4-ethyl-2,5-dimethyl-oxazole
SMILES	c1(c(oc(n1)C)C)CC
Canonical_SMILES	CCc1nc(oc1C)C
InChI	1/C7H11NO/c1-4-7-5(2)9-6(3)8-7/h4H2,1-3H3
InChI_3D	1S/C7H11NO/c1-4-7-5(2)9-6(3)8-7/h4H2,1-3H3
AuxInfo	1/0/N:6,4,5,7,2,3,1,8,9/rA:20nCCCCCCCNOHHHHHHHHHHH/rB:d1;;s2;s3;;s1s6;s1d3;s2s3;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;/rC:;-.3065,.9519,0;1.3131,.9519,0;-1.2577,1.2606,0;2.2646,1.2597,0;-1.1777,-1.6165,0;-.5889,-.8082,0;1.0014,0,0;.5007,1.5426,0;-1.412,.785,0;-1.1034,1.7361,0;-1.7333,1.4149,0;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	ChEBI193627
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193627.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193627.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193627.sdf