CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193623 (106935)

Formula C₇H₁₁NO

MW 125.17

InChIKey RNLOKHYLXARFPN-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 -26.18836

PM7_Total_Energy_ev -1489.47989

PM7_Electronic_Energy_ev -7170.91472

PM7_Dipole_Debye 1.38902

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.453

PM7_LUMO_Energy_ev 0.274

PM7_COSMO_Area_square_ang 174.94

PM7_COSMO_Volue_cubic_ang 167.65

PM7_Electron_Affinity_ev -0.274

PM7_Ionization_Energy_ev 9.453

PM7_Energy_Gap_ev 9.727

PM7_Global_Hardness_ev 4.8635

PM7_Global_Softness_ev 0.20561324149275215

PM7_Chemical_Potential_ev -4.5895

PM7_Electronigativity_ev 4.5895

PM7_Back_Donation_Energy_ev -1.215875

PM7_Electrophilicity_ev 2.165468309859155

OPENEYE_Name 2-methyl-4-propyl-oxazole

SMILES c1c(nc(o1)C)CCC

Canonical_SMILES CCCc1coc(n1)C

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

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

AuxInfo 1/0/N:5,4,7,6,1,3,2,8,9/rA:20nCCCCCCCNOHHHHHHHHHHH/rB:d1;;s3;;s2;s5s6;s2d3;s1s3;s1;s4;s4;s4;s5;s5;s5;s6;s6;s7;s7;/rC:-.3065,.9519,0;;1.3131,.9519,0;2.2646,1.2597,0;-1.7666,-2.4247,0;-.5889,-.8082,0;-1.1777,-1.6165,0;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;-1.3625,-2.7191,0;-2.1707,-2.1303,0;-2.061,-2.8288,0;-.1847,-1.1027,0;-.993,-.5138,0;-1.5818,-1.322,0;-.7736,-1.9109,0;

Duplicates ChEBI193623

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193623.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193623.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193623.sdf

Formula	C₇H₁₁NO
MW	125.17
InChIKey	RNLOKHYLXARFPN-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	-26.18836
PM7_Total_Energy_ev	-1489.47989
PM7_Electronic_Energy_ev	-7170.91472
PM7_Dipole_Debye	1.38902
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.453
PM7_LUMO_Energy_ev	0.274
PM7_COSMO_Area_square_ang	174.94
PM7_COSMO_Volue_cubic_ang	167.65
PM7_Electron_Affinity_ev	-0.274
PM7_Ionization_Energy_ev	9.453
PM7_Energy_Gap_ev	9.727
PM7_Global_Hardness_ev	4.8635
PM7_Global_Softness_ev	0.20561324149275215
PM7_Chemical_Potential_ev	-4.5895
PM7_Electronigativity_ev	4.5895
PM7_Back_Donation_Energy_ev	-1.215875
PM7_Electrophilicity_ev	2.165468309859155
OPENEYE_Name	2-methyl-4-propyl-oxazole
SMILES	c1c(nc(o1)C)CCC
Canonical_SMILES	CCCc1coc(n1)C
InChI	1/C7H11NO/c1-3-4-7-5-9-6(2)8-7/h5H,3-4H2,1-2H3
InChI_3D	1S/C7H11NO/c1-3-4-7-5-9-6(2)8-7/h5H,3-4H2,1-2H3
AuxInfo	1/0/N:5,4,7,6,1,3,2,8,9/rA:20nCCCCCCCNOHHHHHHHHHHH/rB:d1;;s3;;s2;s5s6;s2d3;s1s3;s1;s4;s4;s4;s5;s5;s5;s6;s6;s7;s7;/rC:-.3065,.9519,0;;1.3131,.9519,0;2.2646,1.2597,0;-1.7666,-2.4247,0;-.5889,-.8082,0;-1.1777,-1.6165,0;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;-1.3625,-2.7191,0;-2.1707,-2.1303,0;-2.061,-2.8288,0;-.1847,-1.1027,0;-.993,-.5138,0;-1.5818,-1.322,0;-.7736,-1.9109,0;
Duplicates	ChEBI193623
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193623.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193623.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193500-0000193749/ChEBI193623.sdf