CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI195241 (108403)

Formula C₇H₉NO₂

MW 139.15

InChIKey AOWNYDDZDLTCGB-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 19

Number_Heavy_Atoms 10

Number_Rings 1

Number_Bonds 19

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 0.16

logP 1.5642

PSA 55.48

MR 39.3614

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -56.44111

PM7_Total_Energy_ev -1757.6248

PM7_Electronic_Energy_ev -8353.49149

PM7_Dipole_Debye 1.23463

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.809

PM7_LUMO_Energy_ev 0.118

PM7_COSMO_Area_square_ang 170.97

PM7_COSMO_Volue_cubic_ang 166.07

PM7_Electron_Affinity_ev -0.118

PM7_Ionization_Energy_ev 7.809

PM7_Energy_Gap_ev 7.927

PM7_Global_Hardness_ev 3.9635

PM7_Global_Softness_ev 0.25230225810521006

PM7_Chemical_Potential_ev -3.8455

PM7_Electronigativity_ev 3.8455

PM7_Back_Donation_Energy_ev -0.990875

PM7_Electrophilicity_ev 1.8655065283209284

OPENEYE_Name 2-amino-5-methoxy-phenol

SMILES c1cc(cc(c1N)O)OC

Canonical_SMILES COc1ccc(c(c1)O)N

InChI 1/C7H9NO2/c1-10-5-2-3-6(8)7(9)4-5/h2-4,9H,8H2,1H3

InChI_3D 1S/C7H9NO2/c1-10-5-2-3-6(8)7(9)4-5/h2-4,9H,8H2,1H3

AuxInfo 1/0/N:7,2,1,3,5,4,6,8,9,10/rA:19nCCCCCCCNOOHHHHHHHHH/rB:d1;;s1;s2d3;s3d4;;s4;s6;s5s7;s1;s2;s3;s7;s7;s7;s8;s8;s9;/rC:-.8675,.4975,0;;.8675,1.5027,0;-.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;1.7313,-1.0038,0;-1.735,2.0001,0;0,3.0104,0;1.7328,-.0038,0;-1.3001,.2469,0;0,-.5,0;1.3012,1.7514,0;2.2313,-1.0045,0;1.2313,-1.003,0;1.7306,-1.5038,0;-2.1673,1.7489,0;-1.7365,2.5001,0;-.433,3.2604,0;

Duplicates ChEBI195241

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195241.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195241.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195241.sdf

Formula	C₇H₉NO₂
MW	139.15
InChIKey	AOWNYDDZDLTCGB-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	19
Number_Heavy_Atoms	10
Number_Rings	1
Number_Bonds	19
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	0.16
logP	1.5642
PSA	55.48
MR	39.3614
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-56.44111
PM7_Total_Energy_ev	-1757.6248
PM7_Electronic_Energy_ev	-8353.49149
PM7_Dipole_Debye	1.23463
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.809
PM7_LUMO_Energy_ev	0.118
PM7_COSMO_Area_square_ang	170.97
PM7_COSMO_Volue_cubic_ang	166.07
PM7_Electron_Affinity_ev	-0.118
PM7_Ionization_Energy_ev	7.809
PM7_Energy_Gap_ev	7.927
PM7_Global_Hardness_ev	3.9635
PM7_Global_Softness_ev	0.25230225810521006
PM7_Chemical_Potential_ev	-3.8455
PM7_Electronigativity_ev	3.8455
PM7_Back_Donation_Energy_ev	-0.990875
PM7_Electrophilicity_ev	1.8655065283209284
OPENEYE_Name	2-amino-5-methoxy-phenol
SMILES	c1cc(cc(c1N)O)OC
Canonical_SMILES	COc1ccc(c(c1)O)N
InChI	1/C7H9NO2/c1-10-5-2-3-6(8)7(9)4-5/h2-4,9H,8H2,1H3
InChI_3D	1S/C7H9NO2/c1-10-5-2-3-6(8)7(9)4-5/h2-4,9H,8H2,1H3
AuxInfo	1/0/N:7,2,1,3,5,4,6,8,9,10/rA:19nCCCCCCCNOOHHHHHHHHH/rB:d1;;s1;s2d3;s3d4;;s4;s6;s5s7;s1;s2;s3;s7;s7;s7;s8;s8;s9;/rC:-.8675,.4975,0;;.8675,1.5027,0;-.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;1.7313,-1.0038,0;-1.735,2.0001,0;0,3.0104,0;1.7328,-.0038,0;-1.3001,.2469,0;0,-.5,0;1.3012,1.7514,0;2.2313,-1.0045,0;1.2313,-1.003,0;1.7306,-1.5038,0;-2.1673,1.7489,0;-1.7365,2.5001,0;-.433,3.2604,0;
Duplicates	ChEBI195241
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195241.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195241.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195241.sdf