CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179309 (95317)

Formula C₆H₉NO

MW 111.14

InChIKey ZRLDBDZSLLGDOX-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 17

Number_Heavy_Atoms 8

Number_Rings 1

Number_Bonds 17

Rotat_Bonds 0

Unbranched_Chain 1

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 1.01

logP 1.5998

PSA 26.03

MR 31.401

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -26.9977

PM7_Total_Energy_ev -1339.76886

PM7_Electronic_Energy_ev -6076.22573

PM7_Dipole_Debye 2.16534

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.06

PM7_LUMO_Energy_ev 0.419

PM7_COSMO_Area_square_ang 154.3

PM7_COSMO_Volue_cubic_ang 144.24

PM7_Electron_Affinity_ev -0.419

PM7_Ionization_Energy_ev 9.06

PM7_Energy_Gap_ev 9.479

PM7_Global_Hardness_ev 4.7395

PM7_Global_Softness_ev 0.2109927207511341

PM7_Chemical_Potential_ev -4.3205

PM7_Electronigativity_ev 4.3205

PM7_Back_Donation_Energy_ev -1.184875

PM7_Electrophilicity_ev 1.969271046523895

OPENEYE_Name 2,4,5-trimethyloxazole

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

Canonical_SMILES Cc1oc(c(n1)C)C

InChI 1/C6H9NO/c1-4-5(2)8-6(3)7-4/h1-3H3

InChI_3D 1S/C6H9NO/c1-4-5(2)8-6(3)7-4/h1-3H3

AuxInfo 1/0/N:4,5,6,1,2,3,7,8/rA:17nCCCCCCNOHHHHHHHHH/rB:d1;;s1;s2;s3;s1d3;s2s3;s4;s4;s4;s5;s5;s5;s6;s6;s6;/rC:;-.3065,.9519,0;1.3131,.9519,0;-.5889,-.8082,0;-1.2577,1.2606,0;2.2646,1.2597,0;1.0014,0,0;.5007,1.5426,0;-.1847,-1.1027,0;-.993,-.5138,0;-.8833,-1.2124,0;-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;

Duplicates ChEBI179309

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179309.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179309.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179309.sdf

Formula	C₆H₉NO
MW	111.14
InChIKey	ZRLDBDZSLLGDOX-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	17
Number_Heavy_Atoms	8
Number_Rings	1
Number_Bonds	17
Rotat_Bonds	0
Unbranched_Chain	1
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	1.01
logP	1.5998
PSA	26.03
MR	31.401
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-26.9977
PM7_Total_Energy_ev	-1339.76886
PM7_Electronic_Energy_ev	-6076.22573
PM7_Dipole_Debye	2.16534
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.06
PM7_LUMO_Energy_ev	0.419
PM7_COSMO_Area_square_ang	154.3
PM7_COSMO_Volue_cubic_ang	144.24
PM7_Electron_Affinity_ev	-0.419
PM7_Ionization_Energy_ev	9.06
PM7_Energy_Gap_ev	9.479
PM7_Global_Hardness_ev	4.7395
PM7_Global_Softness_ev	0.2109927207511341
PM7_Chemical_Potential_ev	-4.3205
PM7_Electronigativity_ev	4.3205
PM7_Back_Donation_Energy_ev	-1.184875
PM7_Electrophilicity_ev	1.969271046523895
OPENEYE_Name	2,4,5-trimethyloxazole
SMILES	c1(c(oc(n1)C)C)C
Canonical_SMILES	Cc1oc(c(n1)C)C
InChI	1/C6H9NO/c1-4-5(2)8-6(3)7-4/h1-3H3
InChI_3D	1S/C6H9NO/c1-4-5(2)8-6(3)7-4/h1-3H3
AuxInfo	1/0/N:4,5,6,1,2,3,7,8/rA:17nCCCCCCNOHHHHHHHHH/rB:d1;;s1;s2;s3;s1d3;s2s3;s4;s4;s4;s5;s5;s5;s6;s6;s6;/rC:;-.3065,.9519,0;1.3131,.9519,0;-.5889,-.8082,0;-1.2577,1.2606,0;2.2646,1.2597,0;1.0014,0,0;.5007,1.5426,0;-.1847,-1.1027,0;-.993,-.5138,0;-.8833,-1.2124,0;-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;
Duplicates	ChEBI179309
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179309.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179309.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179250-0000179499/ChEBI179309.sdf