CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194710 (107885)

Formula C₆H₉NO₂

MW 127.14

InChIKey YURZVIJMKNBRIC-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 18

Number_Heavy_Atoms 9

Number_Rings 1

Number_Bonds 18

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.23

logP 0.7837

PSA 46.26

MR 32.5628

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -61.63835

PM7_Total_Energy_ev -1634.77084

PM7_Electronic_Energy_ev -7486.08074

PM7_Dipole_Debye 0.83854

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.105

PM7_LUMO_Energy_ev 0.39

PM7_COSMO_Area_square_ang 163.07

PM7_COSMO_Volue_cubic_ang 155.07

PM7_Electron_Affinity_ev -0.39

PM7_Ionization_Energy_ev 9.105

PM7_Energy_Gap_ev 9.495

PM7_Global_Hardness_ev 4.7475

PM7_Global_Softness_ev 0.210637177461822

PM7_Chemical_Potential_ev -4.3575

PM7_Electronigativity_ev 4.3575

PM7_Back_Donation_Energy_ev -1.186875

PM7_Electrophilicity_ev 1.9997689573459716

OPENEYE_Name (2,5-dimethyloxazol-4-yl)methanol

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

Canonical_SMILES OCc1nc(oc1C)C

InChI 1/C6H9NO2/c1-4-6(3-8)7-5(2)9-4/h8H,3H2,1-2H3

InChI_3D 1S/C6H9NO2/c1-4-6(3-8)7-5(2)9-4/h8H,3H2,1-2H3

AuxInfo 1/0/N:4,5,6,2,3,1,7,9,8/rA:18nCCCCCCNOOHHHHHHHHH/rB:d1;;s2;s3;s1;s1d3;s2s3;s6;s4;s4;s4;s5;s5;s5;s6;s6;s9;/rC:;-.3065,.9519,0;1.3131,.9519,0;-1.2577,1.2606,0;2.2646,1.2597,0;-.5889,-.8082,0;1.0014,0,0;.5007,1.5426,0;-1.1777,-1.6165,0;-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;-.1847,-1.1027,0;-.993,-.5138,0;-.975,-2.0735,0;

Duplicates ChEBI194710

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194710.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194710.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194710.sdf

Formula	C₆H₉NO₂
MW	127.14
InChIKey	YURZVIJMKNBRIC-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	18
Number_Heavy_Atoms	9
Number_Rings	1
Number_Bonds	18
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.23
logP	0.7837
PSA	46.26
MR	32.5628
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-61.63835
PM7_Total_Energy_ev	-1634.77084
PM7_Electronic_Energy_ev	-7486.08074
PM7_Dipole_Debye	0.83854
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.105
PM7_LUMO_Energy_ev	0.39
PM7_COSMO_Area_square_ang	163.07
PM7_COSMO_Volue_cubic_ang	155.07
PM7_Electron_Affinity_ev	-0.39
PM7_Ionization_Energy_ev	9.105
PM7_Energy_Gap_ev	9.495
PM7_Global_Hardness_ev	4.7475
PM7_Global_Softness_ev	0.210637177461822
PM7_Chemical_Potential_ev	-4.3575
PM7_Electronigativity_ev	4.3575
PM7_Back_Donation_Energy_ev	-1.186875
PM7_Electrophilicity_ev	1.9997689573459716
OPENEYE_Name	(2,5-dimethyloxazol-4-yl)methanol
SMILES	c1(c(oc(n1)C)C)CO
Canonical_SMILES	OCc1nc(oc1C)C
InChI	1/C6H9NO2/c1-4-6(3-8)7-5(2)9-4/h8H,3H2,1-2H3
InChI_3D	1S/C6H9NO2/c1-4-6(3-8)7-5(2)9-4/h8H,3H2,1-2H3
AuxInfo	1/0/N:4,5,6,2,3,1,7,9,8/rA:18nCCCCCCNOOHHHHHHHHH/rB:d1;;s2;s3;s1;s1d3;s2s3;s6;s4;s4;s4;s5;s5;s5;s6;s6;s9;/rC:;-.3065,.9519,0;1.3131,.9519,0;-1.2577,1.2606,0;2.2646,1.2597,0;-.5889,-.8082,0;1.0014,0,0;.5007,1.5426,0;-1.1777,-1.6165,0;-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;-.1847,-1.1027,0;-.993,-.5138,0;-.975,-2.0735,0;
Duplicates	ChEBI194710
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194710.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194710.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194710.sdf