CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI195081 (108276)

Formula C₁₀H₉NO₂

MW 175.19

InChIKey BPAFLGGUEBMWRN-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 22

Number_Heavy_Atoms 13

Number_Rings 2

Number_Bonds 23

Rotat_Bonds 3

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 1.58

logP 1.8339

PSA 46.26

MR 48.0668

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 5.03375

PM7_Total_Energy_ev -2124.23063

PM7_Electronic_Energy_ev -11071.51633

PM7_Dipole_Debye 1.37351

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.46

PM7_LUMO_Energy_ev -0.824

PM7_COSMO_Area_square_ang 206.94

PM7_COSMO_Volue_cubic_ang 207.08

PM7_Electron_Affinity_ev 0.824

PM7_Ionization_Energy_ev 9.46

PM7_Energy_Gap_ev 8.636

PM7_Global_Hardness_ev 4.318

PM7_Global_Softness_ev 0.2315886984715146

PM7_Chemical_Potential_ev -5.142

PM7_Electronigativity_ev 5.142

PM7_Back_Donation_Energy_ev -1.0795

PM7_Electrophilicity_ev 3.0616215840666974

OPENEYE_Name (5-phenylisoxazol-3-yl)methanol

SMILES c1ccc(cc1)c2cc(no2)CO

Canonical_SMILES OCc1noc(c1)c1ccccc1

InChI 1/C10H9NO2/c12-7-9-6-10(13-11-9)8-4-2-1-3-5-8/h1-6,12H,7H2

InChI_3D 1S/C10H9NO2/c12-7-9-6-10(13-11-9)8-4-2-1-3-5-8/h1-6,12H,7H2

AuxInfo 1/0/N:1,2,3,4,5,6,10,7,9,8,11,13,12/E:(2,3)(4,5)/rA:22nCCCCCCCCCCNOOHHHHHHHHH/rB:d1;s1;s2;d3;;d4s5;d6s7;s6;s9;d9;s8s11;s10;s1;s2;s3;s4;s5;s6;s10;s10;s13;/rC:-3.1699,1.8809,0;-2.429,2.5525,0;-2.9645,.9022,0;-1.4729,2.2423,0;-2.0083,.592,0;;-1.2577,1.2604,0;-.3065,.9518,0;1.0015,0,0;1.5883,-.8097,0;1.3133,.9518,0;.5008,1.5426,0;2.1751,-1.6195,0;-3.6455,2.0352,0;-2.5339,3.0414,0;-3.3364,.568,0;-1.1024,2.5781,0;-1.9056,.1026,0;-.2944,-.4041,0;1.9932,-.5163,0;1.1834,-1.1031,0;2.6724,-1.5678,0;

Duplicates ChEBI195081

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195081.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195081.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195081.sdf

Formula	C₁₀H₉NO₂
MW	175.19
InChIKey	BPAFLGGUEBMWRN-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	22
Number_Heavy_Atoms	13
Number_Rings	2
Number_Bonds	23
Rotat_Bonds	3
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	1.58
logP	1.8339
PSA	46.26
MR	48.0668
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	5.03375
PM7_Total_Energy_ev	-2124.23063
PM7_Electronic_Energy_ev	-11071.51633
PM7_Dipole_Debye	1.37351
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.46
PM7_LUMO_Energy_ev	-0.824
PM7_COSMO_Area_square_ang	206.94
PM7_COSMO_Volue_cubic_ang	207.08
PM7_Electron_Affinity_ev	0.824
PM7_Ionization_Energy_ev	9.46
PM7_Energy_Gap_ev	8.636
PM7_Global_Hardness_ev	4.318
PM7_Global_Softness_ev	0.2315886984715146
PM7_Chemical_Potential_ev	-5.142
PM7_Electronigativity_ev	5.142
PM7_Back_Donation_Energy_ev	-1.0795
PM7_Electrophilicity_ev	3.0616215840666974
OPENEYE_Name	(5-phenylisoxazol-3-yl)methanol
SMILES	c1ccc(cc1)c2cc(no2)CO
Canonical_SMILES	OCc1noc(c1)c1ccccc1
InChI	1/C10H9NO2/c12-7-9-6-10(13-11-9)8-4-2-1-3-5-8/h1-6,12H,7H2
InChI_3D	1S/C10H9NO2/c12-7-9-6-10(13-11-9)8-4-2-1-3-5-8/h1-6,12H,7H2
AuxInfo	1/0/N:1,2,3,4,5,6,10,7,9,8,11,13,12/E:(2,3)(4,5)/rA:22nCCCCCCCCCCNOOHHHHHHHHH/rB:d1;s1;s2;d3;;d4s5;d6s7;s6;s9;d9;s8s11;s10;s1;s2;s3;s4;s5;s6;s10;s10;s13;/rC:-3.1699,1.8809,0;-2.429,2.5525,0;-2.9645,.9022,0;-1.4729,2.2423,0;-2.0083,.592,0;;-1.2577,1.2604,0;-.3065,.9518,0;1.0015,0,0;1.5883,-.8097,0;1.3133,.9518,0;.5008,1.5426,0;2.1751,-1.6195,0;-3.6455,2.0352,0;-2.5339,3.0414,0;-3.3364,.568,0;-1.1024,2.5781,0;-1.9056,.1026,0;-.2944,-.4041,0;1.9932,-.5163,0;1.1834,-1.1031,0;2.6724,-1.5678,0;
Duplicates	ChEBI195081
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195081.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195081.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195081.sdf