CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI15665_t0 (5069)

Formula C₈H₉NO₂

MW 151.16

InChIKey TVXJJNJGTDWFLD-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 20

Number_Heavy_Atoms 11

Number_Rings 1

Number_Bonds 20

Rotat_Bonds 4

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.75

logP 1.3947

PSA 52.82

MR 42.6525

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -27.05011

PM7_Total_Energy_ev -1879.44422

PM7_Electronic_Energy_ev -8937.28309

PM7_Dipole_Debye 2.12442

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.267

PM7_LUMO_Energy_ev -0.124

PM7_COSMO_Area_square_ang 188.61

PM7_COSMO_Volue_cubic_ang 185.04

PM7_Electron_Affinity_ev 0.124

PM7_Ionization_Energy_ev 9.267

PM7_Energy_Gap_ev 9.143

PM7_Global_Hardness_ev 4.5715

PM7_Global_Softness_ev 0.21874658208465492

PM7_Chemical_Potential_ev -4.6955

PM7_Electronigativity_ev 4.6955

PM7_Back_Donation_Energy_ev -1.142875

PM7_Electrophilicity_ev 2.4114317237230667

OPENEYE_Name (1~{E})-2-(4-hydroxyphenyl)acetaldehyde oxime

SMILES c1cc(ccc1CC=NO)O

Canonical_SMILES O/N=C/Cc1ccc(cc1)O

InChI 1/C8H9NO2/c10-8-3-1-7(2-4-8)5-6-9-11/h1-4,6,10-11H,5H2

InChI_3D 1S/C8H9NO2/c10-8-3-1-7(2-4-8)5-6-9-11/h1-4,6,10-11H,5H2/b9-6+

AuxInfo 1/0/N:1,2,3,4,8,7,5,6,9,10,11/E:(1,2)(3,4)/rA:20nCCCCCCCCNOOHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s5s7;w7;s6;s9;s1;s2;s3;s4;s7;s8;s8;s10;s11;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-2,0;0,-1,0;.866,-2.5,0;0,3.0104,0;.866,-3.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.433,-2.25,0;.5,-1,0;-.5,-1,0;-.433,3.2604,0;1.299,-3.75,0;

Duplicates ChEBI15665_t0;ChEBI15666_t0;ChEBI15667_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15665_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15665_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15665_t0.sdf

Formula	C₈H₉NO₂
MW	151.16
InChIKey	TVXJJNJGTDWFLD-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	20
Number_Heavy_Atoms	11
Number_Rings	1
Number_Bonds	20
Rotat_Bonds	4
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.75
logP	1.3947
PSA	52.82
MR	42.6525
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-27.05011
PM7_Total_Energy_ev	-1879.44422
PM7_Electronic_Energy_ev	-8937.28309
PM7_Dipole_Debye	2.12442
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.267
PM7_LUMO_Energy_ev	-0.124
PM7_COSMO_Area_square_ang	188.61
PM7_COSMO_Volue_cubic_ang	185.04
PM7_Electron_Affinity_ev	0.124
PM7_Ionization_Energy_ev	9.267
PM7_Energy_Gap_ev	9.143
PM7_Global_Hardness_ev	4.5715
PM7_Global_Softness_ev	0.21874658208465492
PM7_Chemical_Potential_ev	-4.6955
PM7_Electronigativity_ev	4.6955
PM7_Back_Donation_Energy_ev	-1.142875
PM7_Electrophilicity_ev	2.4114317237230667
OPENEYE_Name	(1~{E})-2-(4-hydroxyphenyl)acetaldehyde oxime
SMILES	c1cc(ccc1CC=NO)O
Canonical_SMILES	O/N=C/Cc1ccc(cc1)O
InChI	1/C8H9NO2/c10-8-3-1-7(2-4-8)5-6-9-11/h1-4,6,10-11H,5H2
InChI_3D	1S/C8H9NO2/c10-8-3-1-7(2-4-8)5-6-9-11/h1-4,6,10-11H,5H2/b9-6+
AuxInfo	1/0/N:1,2,3,4,8,7,5,6,9,10,11/E:(1,2)(3,4)/rA:20nCCCCCCCCNOOHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;s5s7;w7;s6;s9;s1;s2;s3;s4;s7;s8;s8;s10;s11;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;0,-2,0;0,-1,0;.866,-2.5,0;0,3.0104,0;.866,-3.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.433,-2.25,0;.5,-1,0;-.5,-1,0;-.433,3.2604,0;1.299,-3.75,0;
Duplicates	ChEBI15665_t0;ChEBI15666_t0;ChEBI15667_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15665_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15665_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15665_t0.sdf