CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI38713_t1 (12454)

Formula C₉H₇NO₂

MW 161.16

InChIKey AFVFIJAYAFTQRB-KZFATGLANA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 19

Number_Heavy_Atoms 12

Number_Rings 2

Number_Bonds 20

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.63

logP 1.6349

PSA 46

MR 44.7647

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 9.08157

PM7_Total_Energy_ev -1974.31585

PM7_Electronic_Energy_ev -9760.47931

PM7_Dipole_Debye 5.08578

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.703

PM7_LUMO_Energy_ev -1.016

PM7_COSMO_Area_square_ang 185.7

PM7_COSMO_Volue_cubic_ang 184.18

PM7_Electron_Affinity_ev 1.016

PM7_Ionization_Energy_ev 9.703

PM7_Energy_Gap_ev 8.687

PM7_Global_Hardness_ev 4.3435

PM7_Global_Softness_ev 0.23022907793254288

PM7_Chemical_Potential_ev -5.3595

PM7_Electronigativity_ev 5.3595

PM7_Back_Donation_Energy_ev -1.085875

PM7_Electrophilicity_ev 3.3065776735351675

OPENEYE_Name 5-phenylisoxazol-3-one

SMILES c1ccc(cc1)c2cc(=O)[nH]o2

Canonical_SMILES O=c1[nH]oc(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/h10H

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;s9;s8s10;d9;s1;s2;s3;s4;s5;s6;s10;/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;1.789,1.1056,0;

Duplicates ChEBI38713_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38713_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38713_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38713_t1.sdf

Formula	C₉H₇NO₂
MW	161.16
InChIKey	AFVFIJAYAFTQRB-KZFATGLANA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	19
Number_Heavy_Atoms	12
Number_Rings	2
Number_Bonds	20
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.63
logP	1.6349
PSA	46
MR	44.7647
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	9.08157
PM7_Total_Energy_ev	-1974.31585
PM7_Electronic_Energy_ev	-9760.47931
PM7_Dipole_Debye	5.08578
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.703
PM7_LUMO_Energy_ev	-1.016
PM7_COSMO_Area_square_ang	185.7
PM7_COSMO_Volue_cubic_ang	184.18
PM7_Electron_Affinity_ev	1.016
PM7_Ionization_Energy_ev	9.703
PM7_Energy_Gap_ev	8.687
PM7_Global_Hardness_ev	4.3435
PM7_Global_Softness_ev	0.23022907793254288
PM7_Chemical_Potential_ev	-5.3595
PM7_Electronigativity_ev	5.3595
PM7_Back_Donation_Energy_ev	-1.085875
PM7_Electrophilicity_ev	3.3065776735351675
OPENEYE_Name	5-phenylisoxazol-3-one
SMILES	c1ccc(cc1)c2cc(=O)[nH]o2
Canonical_SMILES	O=c1[nH]oc(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/h10H
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;s9;s8s10;d9;s1;s2;s3;s4;s5;s6;s10;/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;1.789,1.1056,0;
Duplicates	ChEBI38713_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38713_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38713_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38713_t1.sdf