CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI28715_p0 (8365)

Formula C₉H₁₂N₂O₂

MW 180.21

InChIKey JANBBPTXDKFOQR-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 13

Number_Rings 1

Number_Bonds 25

Rotat_Bonds 4

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 4

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -0.42

logP 1.7874

PSA 89.34

MR 50.5783

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -58.8742

PM7_Total_Energy_ev -2230.37829

PM7_Electronic_Energy_ev -12196.97727

PM7_Dipole_Debye 1.46941

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.403

PM7_LUMO_Energy_ev -0.736

PM7_COSMO_Area_square_ang 213.11

PM7_COSMO_Volue_cubic_ang 215.07

PM7_Electron_Affinity_ev 0.736

PM7_Ionization_Energy_ev 8.403

PM7_Energy_Gap_ev 7.667

PM7_Global_Hardness_ev 3.8335

PM7_Global_Softness_ev 0.2608582235554976

PM7_Chemical_Potential_ev -4.5695

PM7_Electronigativity_ev 4.5695

PM7_Back_Donation_Energy_ev -0.958375

PM7_Electrophilicity_ev 2.7234029281335594

OPENEYE_Name 3-amino-1-(2-amino-5-hydroxy-phenyl)propan-1-one

SMILES c1cc(cc(c1N)C(=O)CCN)O

Canonical_SMILES Nc1ccc(cc1C(=O)CCN)O

InChI 1/C9H12N2O2/c10-4-3-9(13)7-5-6(12)1-2-8(7)11/h1-2,5,12H,3-4,10-11H2

InChI_3D 1S/C9H12N2O2/c10-4-3-9(13)7-5-6(12)1-2-8(7)11/h1-2,5,12H,3-4,10-11H2

AuxInfo 1/0/N:2,1,8,9,3,6,4,5,7,11,10,13,12/rA:25nCCCCCCCCCNNOOHHHHHHHHHHHH/rB:d1;;s3;s1d4;s2d3;s4;s7;s8;s5;s9;d7;s6;s1;s2;s3;s8;s8;s9;s9;s10;s10;s11;s11;s13;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;;0,2.0104,0;1.7328,-.0038,0;2.5995,.495,0;3.4663,.9937,0;0,-1,0;4.333,1.4925,0;1.7313,-1.0038,0;0,3.0104,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.3502,.9284,0;2.8489,.0616,0;3.2169,1.4271,0;3.7157,.5604,0;.433,-1.25,0;-.433,-1.25,0;4.3338,1.9925,0;4.7657,1.2418,0;-.433,3.2604,0;

Duplicates ChEBI28715_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28715_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28715_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28715_p0.sdf

Formula	C₉H₁₂N₂O₂
MW	180.21
InChIKey	JANBBPTXDKFOQR-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	13
Number_Rings	1
Number_Bonds	25
Rotat_Bonds	4
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	4
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-0.42
logP	1.7874
PSA	89.34
MR	50.5783
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-58.8742
PM7_Total_Energy_ev	-2230.37829
PM7_Electronic_Energy_ev	-12196.97727
PM7_Dipole_Debye	1.46941
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.403
PM7_LUMO_Energy_ev	-0.736
PM7_COSMO_Area_square_ang	213.11
PM7_COSMO_Volue_cubic_ang	215.07
PM7_Electron_Affinity_ev	0.736
PM7_Ionization_Energy_ev	8.403
PM7_Energy_Gap_ev	7.667
PM7_Global_Hardness_ev	3.8335
PM7_Global_Softness_ev	0.2608582235554976
PM7_Chemical_Potential_ev	-4.5695
PM7_Electronigativity_ev	4.5695
PM7_Back_Donation_Energy_ev	-0.958375
PM7_Electrophilicity_ev	2.7234029281335594
OPENEYE_Name	3-amino-1-(2-amino-5-hydroxy-phenyl)propan-1-one
SMILES	c1cc(cc(c1N)C(=O)CCN)O
Canonical_SMILES	Nc1ccc(cc1C(=O)CCN)O
InChI	1/C9H12N2O2/c10-4-3-9(13)7-5-6(12)1-2-8(7)11/h1-2,5,12H,3-4,10-11H2
InChI_3D	1S/C9H12N2O2/c10-4-3-9(13)7-5-6(12)1-2-8(7)11/h1-2,5,12H,3-4,10-11H2
AuxInfo	1/0/N:2,1,8,9,3,6,4,5,7,11,10,13,12/rA:25nCCCCCCCCCNNOOHHHHHHHHHHHH/rB:d1;;s3;s1d4;s2d3;s4;s7;s8;s5;s9;d7;s6;s1;s2;s3;s8;s8;s9;s9;s10;s10;s11;s11;s13;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;;0,2.0104,0;1.7328,-.0038,0;2.5995,.495,0;3.4663,.9937,0;0,-1,0;4.333,1.4925,0;1.7313,-1.0038,0;0,3.0104,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.3502,.9284,0;2.8489,.0616,0;3.2169,1.4271,0;3.7157,.5604,0;.433,-1.25,0;-.433,-1.25,0;4.3338,1.9925,0;4.7657,1.2418,0;-.433,3.2604,0;
Duplicates	ChEBI28715_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28715_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28715_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28715_p0.sdf