CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192309 (105942)

Formula C₅H₇NO

MW 97.12

InChIKey YVORRVFKHZLJGZ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 14

Number_Heavy_Atoms 7

Number_Rings 1

Number_Bonds 14

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 0.45

logP 1.2914

PSA 26.03

MR 26.435

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -16.35647

PM7_Total_Energy_ev -1189.56853

PM7_Electronic_Energy_ev -4905.87073

PM7_Dipole_Debye 2.61185

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.377

PM7_LUMO_Energy_ev 0.217

PM7_COSMO_Area_square_ang 134.57

PM7_COSMO_Volue_cubic_ang 124.39

PM7_Electron_Affinity_ev -0.217

PM7_Ionization_Energy_ev 9.377

PM7_Energy_Gap_ev 9.594

PM7_Global_Hardness_ev 4.797

PM7_Global_Softness_ev 0.20846362309776945

PM7_Chemical_Potential_ev -4.58

PM7_Electronigativity_ev 4.58

PM7_Back_Donation_Energy_ev -1.19925

PM7_Electrophilicity_ev 2.1864081717740254

OPENEYE_Name 4,5-dimethyloxazole

SMILES c1nc(c(o1)C)C

Canonical_SMILES Cc1ocnc1C

InChI 1/C5H7NO/c1-4-5(2)7-3-6-4/h3H,1-2H3

InChI_3D 1S/C5H7NO/c1-4-5(2)7-3-6-4/h3H,1-2H3

AuxInfo 1/0/N:4,5,1,2,3,6,7/rA:14nCCCCCNOHHHHHHH/rB:;d2;s2;s3;d1s2;s1s3;s1;s4;s4;s4;s5;s5;s5;/rC:1.3131,.9519,0;;-.3065,.9519,0;-.5889,-.8082,0;-1.2577,1.2606,0;1.0014,0,0;.5007,1.5426,0;1.7888,1.1058,0;-.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;

Duplicates ChEBI192309

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192309.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192309.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192309.sdf

Formula	C₅H₇NO
MW	97.12
InChIKey	YVORRVFKHZLJGZ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	14
Number_Heavy_Atoms	7
Number_Rings	1
Number_Bonds	14
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	0.45
logP	1.2914
PSA	26.03
MR	26.435
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-16.35647
PM7_Total_Energy_ev	-1189.56853
PM7_Electronic_Energy_ev	-4905.87073
PM7_Dipole_Debye	2.61185
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.377
PM7_LUMO_Energy_ev	0.217
PM7_COSMO_Area_square_ang	134.57
PM7_COSMO_Volue_cubic_ang	124.39
PM7_Electron_Affinity_ev	-0.217
PM7_Ionization_Energy_ev	9.377
PM7_Energy_Gap_ev	9.594
PM7_Global_Hardness_ev	4.797
PM7_Global_Softness_ev	0.20846362309776945
PM7_Chemical_Potential_ev	-4.58
PM7_Electronigativity_ev	4.58
PM7_Back_Donation_Energy_ev	-1.19925
PM7_Electrophilicity_ev	2.1864081717740254
OPENEYE_Name	4,5-dimethyloxazole
SMILES	c1nc(c(o1)C)C
Canonical_SMILES	Cc1ocnc1C
InChI	1/C5H7NO/c1-4-5(2)7-3-6-4/h3H,1-2H3
InChI_3D	1S/C5H7NO/c1-4-5(2)7-3-6-4/h3H,1-2H3
AuxInfo	1/0/N:4,5,1,2,3,6,7/rA:14nCCCCCNOHHHHHHH/rB:;d2;s2;s3;d1s2;s1s3;s1;s4;s4;s4;s5;s5;s5;/rC:1.3131,.9519,0;;-.3065,.9519,0;-.5889,-.8082,0;-1.2577,1.2606,0;1.0014,0,0;.5007,1.5426,0;1.7888,1.1058,0;-.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;
Duplicates	ChEBI192309
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192309.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192309.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192309.sdf