CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193624 (106936)

Formula C₇H₁₁NO

MW 125.17

InChIKey BUOGNIOVIYHMFO-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 2

Unbranched_Chain 3

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 1.63

logP 1.9355

PSA 26.03

MR 36.049

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -26.25106

PM7_Total_Energy_ev -1489.48314

PM7_Electronic_Energy_ev -7190.0397

PM7_Dipole_Debye 1.42283

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.429

PM7_LUMO_Energy_ev 0.284

PM7_COSMO_Area_square_ang 175.45

PM7_COSMO_Volue_cubic_ang 166.56

PM7_Electron_Affinity_ev -0.284

PM7_Ionization_Energy_ev 9.429

PM7_Energy_Gap_ev 9.713

PM7_Global_Hardness_ev 4.8565

PM7_Global_Softness_ev 0.20590960568310512

PM7_Chemical_Potential_ev -4.5725

PM7_Electronigativity_ev 4.5725

PM7_Back_Donation_Energy_ev -1.214125

PM7_Electrophilicity_ev 2.1525539225779884

OPENEYE_Name 4-methyl-2-propyl-oxazole

SMILES c1c(nc(o1)CCC)C

Canonical_SMILES CCCc1occ(n1)C

InChI 1/C7H11NO/c1-3-4-7-8-6(2)5-9-7/h5H,3-4H2,1-2H3

InChI_3D 1S/C7H11NO/c1-3-4-7-8-6(2)5-9-7/h5H,3-4H2,1-2H3

AuxInfo 1/0/N:5,4,7,6,1,2,3,8,9/rA:20nCCCCCCCNOHHHHHHHHHHH/rB:d1;;s2;;s3;s5s6;s2d3;s1s3;s1;s4;s4;s4;s5;s5;s5;s6;s6;s7;s7;/rC:-.3065,.9519,0;;1.3131,.9519,0;-.5889,-.8082,0;2.8801,-.6433,0;2.2646,1.2597,0;2.5723,.3082,0;1.0014,0,0;.5007,1.5426,0;-.7821,1.1062,0;-.1847,-1.1027,0;-.993,-.5138,0;-.8833,-1.2124,0;3.3558,-.4894,0;2.4043,-.7972,0;3.034,-1.119,0;2.7403,1.4135,0;2.1107,1.7354,0;2.0966,.1543,0;3.0481,.4621,0;

Duplicates ChEBI193624

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193624.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193624.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193624.sdf

Formula	C₇H₁₁NO
MW	125.17
InChIKey	BUOGNIOVIYHMFO-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	2
Unbranched_Chain	3
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	1.63
logP	1.9355
PSA	26.03
MR	36.049
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-26.25106
PM7_Total_Energy_ev	-1489.48314
PM7_Electronic_Energy_ev	-7190.0397
PM7_Dipole_Debye	1.42283
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.429
PM7_LUMO_Energy_ev	0.284
PM7_COSMO_Area_square_ang	175.45
PM7_COSMO_Volue_cubic_ang	166.56
PM7_Electron_Affinity_ev	-0.284
PM7_Ionization_Energy_ev	9.429
PM7_Energy_Gap_ev	9.713
PM7_Global_Hardness_ev	4.8565
PM7_Global_Softness_ev	0.20590960568310512
PM7_Chemical_Potential_ev	-4.5725
PM7_Electronigativity_ev	4.5725
PM7_Back_Donation_Energy_ev	-1.214125
PM7_Electrophilicity_ev	2.1525539225779884
OPENEYE_Name	4-methyl-2-propyl-oxazole
SMILES	c1c(nc(o1)CCC)C
Canonical_SMILES	CCCc1occ(n1)C
InChI	1/C7H11NO/c1-3-4-7-8-6(2)5-9-7/h5H,3-4H2,1-2H3
InChI_3D	1S/C7H11NO/c1-3-4-7-8-6(2)5-9-7/h5H,3-4H2,1-2H3
AuxInfo	1/0/N:5,4,7,6,1,2,3,8,9/rA:20nCCCCCCCNOHHHHHHHHHHH/rB:d1;;s2;;s3;s5s6;s2d3;s1s3;s1;s4;s4;s4;s5;s5;s5;s6;s6;s7;s7;/rC:-.3065,.9519,0;;1.3131,.9519,0;-.5889,-.8082,0;2.8801,-.6433,0;2.2646,1.2597,0;2.5723,.3082,0;1.0014,0,0;.5007,1.5426,0;-.7821,1.1062,0;-.1847,-1.1027,0;-.993,-.5138,0;-.8833,-1.2124,0;3.3558,-.4894,0;2.4043,-.7972,0;3.034,-1.119,0;2.7403,1.4135,0;2.1107,1.7354,0;2.0966,.1543,0;3.0481,.4621,0;
Duplicates	ChEBI193624
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193624.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193624.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193624.sdf