CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI38713_t0 (12453)

Formula C₉H₇NO₂

MW 161.16

InChIKey AFVFIJAYAFTQRB-WXRBYKJCNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 19

Number_Heavy_Atoms 12

Number_Rings 2

Number_Bonds 20

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.62

logP 2.0472

PSA 46.26

MR 43.962

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 11.34262

PM7_Total_Energy_ev -1974.21923

PM7_Electronic_Energy_ev -9731.2724

PM7_Dipole_Debye 5.04211

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.656

PM7_LUMO_Energy_ev -1.044

PM7_COSMO_Area_square_ang 187.07

PM7_COSMO_Volue_cubic_ang 185.35

PM7_Electron_Affinity_ev 1.044

PM7_Ionization_Energy_ev 9.656

PM7_Energy_Gap_ev 8.612

PM7_Global_Hardness_ev 4.306

PM7_Global_Softness_ev 0.2322340919647004

PM7_Chemical_Potential_ev -5.35

PM7_Electronigativity_ev 5.35

PM7_Back_Donation_Energy_ev -1.0765

PM7_Electrophilicity_ev 3.3235601486298187

OPENEYE_Name 5-phenylisoxazol-3-ol

SMILES c1ccc(cc1)c2cc(no2)O

Canonical_SMILES Oc1noc(c1)c1ccccc1

InChI 1/C9H7NO2/c11-9-6-8(12-10-9)7-4-2-1-3-5-7/h1-6H,(H,10,11)/f/h11H

InChI_3D 1S/C9H7NO2/c11-9-6-8(12-10-9)7-4-2-1-3-5-7/h1-6H,(H,10,11)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10,12,11/E:(2,3)(4,5)/F:m/E:m/rA:19nCCCCCCCCCNOOHHHHHHH/rB:d1;s1;s2;d3;;d4s5;d6s7;s6;d9;s8s10;s9;s1;s2;s3;s4;s5;s6;s12;/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;1.3133,.9518,0;.5008,1.5426,0;1.5883,-.8097,0;-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;2.0856,-.7581,0;

Duplicates ChEBI38713_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38713_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38713_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38713_t0.sdf

Formula	C₉H₇NO₂
MW	161.16
InChIKey	AFVFIJAYAFTQRB-WXRBYKJCNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	19
Number_Heavy_Atoms	12
Number_Rings	2
Number_Bonds	20
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.62
logP	2.0472
PSA	46.26
MR	43.962
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	11.34262
PM7_Total_Energy_ev	-1974.21923
PM7_Electronic_Energy_ev	-9731.2724
PM7_Dipole_Debye	5.04211
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.656
PM7_LUMO_Energy_ev	-1.044
PM7_COSMO_Area_square_ang	187.07
PM7_COSMO_Volue_cubic_ang	185.35
PM7_Electron_Affinity_ev	1.044
PM7_Ionization_Energy_ev	9.656
PM7_Energy_Gap_ev	8.612
PM7_Global_Hardness_ev	4.306
PM7_Global_Softness_ev	0.2322340919647004
PM7_Chemical_Potential_ev	-5.35
PM7_Electronigativity_ev	5.35
PM7_Back_Donation_Energy_ev	-1.0765
PM7_Electrophilicity_ev	3.3235601486298187
OPENEYE_Name	5-phenylisoxazol-3-ol
SMILES	c1ccc(cc1)c2cc(no2)O
Canonical_SMILES	Oc1noc(c1)c1ccccc1
InChI	1/C9H7NO2/c11-9-6-8(12-10-9)7-4-2-1-3-5-7/h1-6H,(H,10,11)/f/h11H
InChI_3D	1S/C9H7NO2/c11-9-6-8(12-10-9)7-4-2-1-3-5-7/h1-6H,(H,10,11)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10,12,11/E:(2,3)(4,5)/F:m/E:m/rA:19nCCCCCCCCCNOOHHHHHHH/rB:d1;s1;s2;d3;;d4s5;d6s7;s6;d9;s8s10;s9;s1;s2;s3;s4;s5;s6;s12;/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;1.3133,.9518,0;.5008,1.5426,0;1.5883,-.8097,0;-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;2.0856,-.7581,0;
Duplicates	ChEBI38713_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38713_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38713_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38713_t0.sdf