CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI20550 (7239)

Formula C₇H₇NO₂

MW 137.14

InChIKey BHLZAJPXLXRFAO-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 17

Number_Heavy_Atoms 10

Number_Rings 1

Number_Bonds 17

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.31

logP 1.3681

PSA 63.32

MR 38.2569

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -53.57533

PM7_Total_Energy_ev -1730.74076

PM7_Electronic_Energy_ev -7928.66308

PM7_Dipole_Debye 5.21887

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.351

PM7_LUMO_Energy_ev -0.925

PM7_COSMO_Area_square_ang 162.69

PM7_COSMO_Volue_cubic_ang 158.34

PM7_Electron_Affinity_ev 0.925

PM7_Ionization_Energy_ev 8.351

PM7_Energy_Gap_ev 7.426

PM7_Global_Hardness_ev 3.713

PM7_Global_Softness_ev 0.26932399676811203

PM7_Chemical_Potential_ev -4.638

PM7_Electronigativity_ev 4.638

PM7_Back_Donation_Energy_ev -0.92825

PM7_Electrophilicity_ev 2.896720172367358

OPENEYE_Name 5-amino-2-hydroxy-benzaldehyde

SMILES c1cc(c(cc1N)C=O)O

Canonical_SMILES O=Cc1cc(N)ccc1O

InChI 1/C7H7NO2/c8-6-1-2-7(10)5(3-6)4-9/h1-4,10H,8H2

InChI_3D 1S/C7H7NO2/c8-6-1-2-7(10)5(3-6)4-9/h1-4,10H,8H2

AuxInfo 1/0/N:1,2,3,7,4,5,6,8,9,10/rA:17nCCCCCCCNOOHHHHHHH/rB:d1;;s3;s1d3;s2d4;s4;s5;d7;s6;s1;s2;s3;s7;s8;s8;s10;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;;0,2.0104,0;1.735,2.0001,0;0,-1,0;2.5995,1.4976,0;0,3.0104,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3001,.2469,0;1.7365,2.5001,0;.433,-1.25,0;-.433,-1.25,0;-.433,3.2604,0;

Duplicates ChEBI20550

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000020500-0000020749/ChEBI20550.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000020500-0000020749/ChEBI20550.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000020500-0000020749/ChEBI20550.sdf

Formula	C₇H₇NO₂
MW	137.14
InChIKey	BHLZAJPXLXRFAO-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	17
Number_Heavy_Atoms	10
Number_Rings	1
Number_Bonds	17
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.31
logP	1.3681
PSA	63.32
MR	38.2569
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-53.57533
PM7_Total_Energy_ev	-1730.74076
PM7_Electronic_Energy_ev	-7928.66308
PM7_Dipole_Debye	5.21887
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.351
PM7_LUMO_Energy_ev	-0.925
PM7_COSMO_Area_square_ang	162.69
PM7_COSMO_Volue_cubic_ang	158.34
PM7_Electron_Affinity_ev	0.925
PM7_Ionization_Energy_ev	8.351
PM7_Energy_Gap_ev	7.426
PM7_Global_Hardness_ev	3.713
PM7_Global_Softness_ev	0.26932399676811203
PM7_Chemical_Potential_ev	-4.638
PM7_Electronigativity_ev	4.638
PM7_Back_Donation_Energy_ev	-0.92825
PM7_Electrophilicity_ev	2.896720172367358
OPENEYE_Name	5-amino-2-hydroxy-benzaldehyde
SMILES	c1cc(c(cc1N)C=O)O
Canonical_SMILES	O=Cc1cc(N)ccc1O
InChI	1/C7H7NO2/c8-6-1-2-7(10)5(3-6)4-9/h1-4,10H,8H2
InChI_3D	1S/C7H7NO2/c8-6-1-2-7(10)5(3-6)4-9/h1-4,10H,8H2
AuxInfo	1/0/N:1,2,3,7,4,5,6,8,9,10/rA:17nCCCCCCCNOOHHHHHHH/rB:d1;;s3;s1d3;s2d4;s4;s5;d7;s6;s1;s2;s3;s7;s8;s8;s10;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;;0,2.0104,0;1.735,2.0001,0;0,-1,0;2.5995,1.4976,0;0,3.0104,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3001,.2469,0;1.7365,2.5001,0;.433,-1.25,0;-.433,-1.25,0;-.433,3.2604,0;
Duplicates	ChEBI20550
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000020500-0000020749/ChEBI20550.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000020500-0000020749/ChEBI20550.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000020500-0000020749/ChEBI20550.sdf