CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179647 (95608)

Formula C₈H₁₃NO

MW 139.2

InChIKey PSGAPKDEFJWSNU-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 23

Number_Heavy_Atoms 10

Number_Rings 1

Number_Bonds 23

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 1.86

logP 2.2439

PSA 26.03

MR 41.015

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -36.80081

PM7_Total_Energy_ev -1639.66698

PM7_Electronic_Energy_ev -8599.83379

PM7_Dipole_Debye 2.20465

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.055

PM7_LUMO_Energy_ev 0.417

PM7_COSMO_Area_square_ang 192.97

PM7_COSMO_Volue_cubic_ang 188.61

PM7_Electron_Affinity_ev -0.417

PM7_Ionization_Energy_ev 9.055

PM7_Energy_Gap_ev 9.472

PM7_Global_Hardness_ev 4.736

PM7_Global_Softness_ev 0.21114864864864866

PM7_Chemical_Potential_ev -4.319

PM7_Electronigativity_ev 4.319

PM7_Back_Donation_Energy_ev -1.184

PM7_Electrophilicity_ev 1.9693582136824324

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

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

Canonical_SMILES CCCc1oc(nc1C)C

InChI 1/C8H13NO/c1-4-5-8-6(2)9-7(3)10-8/h4-5H2,1-3H3

InChI_3D 1S/C8H13NO/c1-4-5-8-6(2)9-7(3)10-8/h4-5H2,1-3H3

AuxInfo 1/0/N:6,4,5,8,7,1,3,2,9,10/rA:23nCCCCCCCCNOHHHHHHHHHHHHH/rB:d1;;s1;s3;;s2;s6s7;s1d3;s2s3;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s8;s8;/rC:;-.3065,.9519,0;1.3131,.9519,0;-.5889,-.8082,0;2.2646,1.2597,0;-3.16,1.8779,0;-1.2577,1.2606,0;-2.2089,1.5692,0;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;-3.3144,1.4023,0;-3.0057,2.3534,0;-3.6356,2.0322,0;-1.412,.785,0;-1.1034,1.7361,0;-2.0545,2.0448,0;-2.3632,1.0936,0;

Duplicates ChEBI179647

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179647.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179647.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179647.sdf

Formula	C₈H₁₃NO
MW	139.2
InChIKey	PSGAPKDEFJWSNU-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	23
Number_Heavy_Atoms	10
Number_Rings	1
Number_Bonds	23
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	1.86
logP	2.2439
PSA	26.03
MR	41.015
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-36.80081
PM7_Total_Energy_ev	-1639.66698
PM7_Electronic_Energy_ev	-8599.83379
PM7_Dipole_Debye	2.20465
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.055
PM7_LUMO_Energy_ev	0.417
PM7_COSMO_Area_square_ang	192.97
PM7_COSMO_Volue_cubic_ang	188.61
PM7_Electron_Affinity_ev	-0.417
PM7_Ionization_Energy_ev	9.055
PM7_Energy_Gap_ev	9.472
PM7_Global_Hardness_ev	4.736
PM7_Global_Softness_ev	0.21114864864864866
PM7_Chemical_Potential_ev	-4.319
PM7_Electronigativity_ev	4.319
PM7_Back_Donation_Energy_ev	-1.184
PM7_Electrophilicity_ev	1.9693582136824324
OPENEYE_Name	2,4-dimethyl-5-propyl-oxazole
SMILES	c1(c(oc(n1)C)CCC)C
Canonical_SMILES	CCCc1oc(nc1C)C
InChI	1/C8H13NO/c1-4-5-8-6(2)9-7(3)10-8/h4-5H2,1-3H3
InChI_3D	1S/C8H13NO/c1-4-5-8-6(2)9-7(3)10-8/h4-5H2,1-3H3
AuxInfo	1/0/N:6,4,5,8,7,1,3,2,9,10/rA:23nCCCCCCCCNOHHHHHHHHHHHHH/rB:d1;;s1;s3;;s2;s6s7;s1d3;s2s3;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s8;s8;/rC:;-.3065,.9519,0;1.3131,.9519,0;-.5889,-.8082,0;2.2646,1.2597,0;-3.16,1.8779,0;-1.2577,1.2606,0;-2.2089,1.5692,0;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;-3.3144,1.4023,0;-3.0057,2.3534,0;-3.6356,2.0322,0;-1.412,.785,0;-1.1034,1.7361,0;-2.0545,2.0448,0;-2.3632,1.0936,0;
Duplicates	ChEBI179647
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179647.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179647.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179500-0000179749/ChEBI179647.sdf