CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI177739 (93999)

Formula C₁₀H₁₇NO

MW 167.25

InChIKey PGYVZKVDXNIABS-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 12

Number_Rings 1

Number_Bonds 29

Rotat_Bonds 4

Unbranched_Chain 4

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 2.71

logP 2.888

PSA 26.03

MR 50.629

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -46.12296

PM7_Total_Energy_ev -1939.5518

PM7_Electronic_Energy_ev -11269.47411

PM7_Dipole_Debye 2.11597

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.044

PM7_LUMO_Energy_ev 0.445

PM7_COSMO_Area_square_ang 232.03

PM7_COSMO_Volue_cubic_ang 232.06

PM7_Electron_Affinity_ev -0.445

PM7_Ionization_Energy_ev 9.044

PM7_Energy_Gap_ev 9.489

PM7_Global_Hardness_ev 4.7445

PM7_Global_Softness_ev 0.21077036568658447

PM7_Chemical_Potential_ev -4.2995

PM7_Electronigativity_ev 4.2995

PM7_Back_Donation_Energy_ev -1.186125

PM7_Electrophilicity_ev 1.948118900832543

OPENEYE_Name 2-butyl-4-ethyl-5-methyl-oxazole

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

Canonical_SMILES CCCCc1oc(c(n1)CC)C

InChI 1/C10H17NO/c1-4-6-7-10-11-9(5-2)8(3)12-10/h4-7H2,1-3H3

InChI_3D 1S/C10H17NO/c1-4-6-7-10-11-9(5-2)8(3)12-10/h4-7H2,1-3H3

AuxInfo 1/0/N:6,5,4,9,7,10,8,2,1,3,11,12/rA:29nCCCCCCCCCCNOHHHHHHHHHHHHHHHHH/rB:d1;;s2;;;s1s5;s3;s6;s8s9;s1d3;s2s3;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;/rC:;-.3065,.9519,0;1.3131,.9519,0;-1.2577,1.2606,0;-1.1777,-1.6165,0;3.1878,-1.5947,0;-.5889,-.8082,0;2.2646,1.2597,0;2.8801,-.6433,0;2.5723,.3082,0;1.0014,0,0;.5007,1.5426,0;-1.412,.785,0;-1.1034,1.7361,0;-1.7333,1.4149,0;-.7736,-1.9109,0;-1.5818,-1.322,0;-1.4721,-2.0206,0;3.6636,-1.4409,0;2.7121,-1.7486,0;3.3417,-2.0705,0;-.1847,-1.1027,0;-.993,-.5138,0;2.7403,1.4135,0;2.1107,1.7354,0;2.4043,-.7972,0;3.3558,-.4894,0;3.0481,.4621,0;2.0966,.1543,0;

Duplicates ChEBI177739

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177739.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177739.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177739.sdf

Formula	C₁₀H₁₇NO
MW	167.25
InChIKey	PGYVZKVDXNIABS-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	12
Number_Rings	1
Number_Bonds	29
Rotat_Bonds	4
Unbranched_Chain	4
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	2.71
logP	2.888
PSA	26.03
MR	50.629
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-46.12296
PM7_Total_Energy_ev	-1939.5518
PM7_Electronic_Energy_ev	-11269.47411
PM7_Dipole_Debye	2.11597
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.044
PM7_LUMO_Energy_ev	0.445
PM7_COSMO_Area_square_ang	232.03
PM7_COSMO_Volue_cubic_ang	232.06
PM7_Electron_Affinity_ev	-0.445
PM7_Ionization_Energy_ev	9.044
PM7_Energy_Gap_ev	9.489
PM7_Global_Hardness_ev	4.7445
PM7_Global_Softness_ev	0.21077036568658447
PM7_Chemical_Potential_ev	-4.2995
PM7_Electronigativity_ev	4.2995
PM7_Back_Donation_Energy_ev	-1.186125
PM7_Electrophilicity_ev	1.948118900832543
OPENEYE_Name	2-butyl-4-ethyl-5-methyl-oxazole
SMILES	c1(c(oc(n1)CCCC)C)CC
Canonical_SMILES	CCCCc1oc(c(n1)CC)C
InChI	1/C10H17NO/c1-4-6-7-10-11-9(5-2)8(3)12-10/h4-7H2,1-3H3
InChI_3D	1S/C10H17NO/c1-4-6-7-10-11-9(5-2)8(3)12-10/h4-7H2,1-3H3
AuxInfo	1/0/N:6,5,4,9,7,10,8,2,1,3,11,12/rA:29nCCCCCCCCCCNOHHHHHHHHHHHHHHHHH/rB:d1;;s2;;;s1s5;s3;s6;s8s9;s1d3;s2s3;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;/rC:;-.3065,.9519,0;1.3131,.9519,0;-1.2577,1.2606,0;-1.1777,-1.6165,0;3.1878,-1.5947,0;-.5889,-.8082,0;2.2646,1.2597,0;2.8801,-.6433,0;2.5723,.3082,0;1.0014,0,0;.5007,1.5426,0;-1.412,.785,0;-1.1034,1.7361,0;-1.7333,1.4149,0;-.7736,-1.9109,0;-1.5818,-1.322,0;-1.4721,-2.0206,0;3.6636,-1.4409,0;2.7121,-1.7486,0;3.3417,-2.0705,0;-.1847,-1.1027,0;-.993,-.5138,0;2.7403,1.4135,0;2.1107,1.7354,0;2.4043,-.7972,0;3.3558,-.4894,0;3.0481,.4621,0;2.0966,.1543,0;
Duplicates	ChEBI177739
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177739.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177739.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177739.sdf