CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189824_p0_t0 (103967)

Formula C₉H₁₂N₂O₂

MW 180.21

InChIKey SMMJSMSUOYDEIU-NDKGDYFDNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 13

Number_Rings 1

Number_Bonds 25

Rotat_Bonds 5

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -0.31

logP 1.4091

PSA 76.21

MR 48.7759

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -49.43075

PM7_Total_Energy_ev -2230.05553

PM7_Electronic_Energy_ev -11825.47609

PM7_Dipole_Debye 1.84387

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.668

PM7_LUMO_Energy_ev -0.961

PM7_COSMO_Area_square_ang 219.26

PM7_COSMO_Volue_cubic_ang 220.75

PM7_Electron_Affinity_ev 0.961

PM7_Ionization_Energy_ev 9.668

PM7_Energy_Gap_ev 8.707

PM7_Global_Hardness_ev 4.3535

PM7_Global_Softness_ev 0.22970024118525326

PM7_Chemical_Potential_ev -5.3145

PM7_Electronigativity_ev 5.3145

PM7_Back_Donation_Energy_ev -1.088375

PM7_Electrophilicity_ev 3.243816498219823

OPENEYE_Name 4-amino-1-(6-hydroxy-3-pyridyl)butan-1-one

SMILES c1cc(ncc1C(=O)CCCN)O

Canonical_SMILES NCCCC(=O)c1ccc(nc1)O

InChI 1/C9H12N2O2/c10-5-1-2-8(12)7-3-4-9(13)11-6-7/h3-4,6H,1-2,5,10H2,(H,11,13)/f/h13H

InChI_3D 1S/C9H12N2O2/c10-5-1-2-8(12)7-3-4-9(13)11-6-7/h3-4,6H,1-2,5,10H2,(H,11,13)

AuxInfo 1/1/N:8,7,1,2,9,3,4,6,5,11,10,12,13/F:m/rA:25nCCCCCCCCCNNOOHHHHHHHHHHHH/rB:d1;;s1d3;s2;s4;s6;s7;s8;s3d5;s9;d6;s5;s1;s2;s3;s7;s7;s8;s8;s9;s9;s11;s11;s13;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;1.7328,-.0038,0;2.5995,.495,0;3.4663,.9937,0;4.333,1.4925,0;0,2.0104,0;5.1998,1.9912,0;1.7313,-1.0038,0;-1.735,2.0001,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;2.3502,.9284,0;2.8489,.0616,0;3.2169,1.4271,0;3.7157,.5604,0;4.0837,1.9258,0;4.5824,1.0591,0;5.2005,2.4912,0;5.6324,1.7406,0;-2.1673,1.7489,0;

Duplicates ChEBI189824_p0_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189824_p0_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189824_p0_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189824_p0_t0.sdf

Formula	C₉H₁₂N₂O₂
MW	180.21
InChIKey	SMMJSMSUOYDEIU-NDKGDYFDNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	13
Number_Rings	1
Number_Bonds	25
Rotat_Bonds	5
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-0.31
logP	1.4091
PSA	76.21
MR	48.7759
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-49.43075
PM7_Total_Energy_ev	-2230.05553
PM7_Electronic_Energy_ev	-11825.47609
PM7_Dipole_Debye	1.84387
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.668
PM7_LUMO_Energy_ev	-0.961
PM7_COSMO_Area_square_ang	219.26
PM7_COSMO_Volue_cubic_ang	220.75
PM7_Electron_Affinity_ev	0.961
PM7_Ionization_Energy_ev	9.668
PM7_Energy_Gap_ev	8.707
PM7_Global_Hardness_ev	4.3535
PM7_Global_Softness_ev	0.22970024118525326
PM7_Chemical_Potential_ev	-5.3145
PM7_Electronigativity_ev	5.3145
PM7_Back_Donation_Energy_ev	-1.088375
PM7_Electrophilicity_ev	3.243816498219823
OPENEYE_Name	4-amino-1-(6-hydroxy-3-pyridyl)butan-1-one
SMILES	c1cc(ncc1C(=O)CCCN)O
Canonical_SMILES	NCCCC(=O)c1ccc(nc1)O
InChI	1/C9H12N2O2/c10-5-1-2-8(12)7-3-4-9(13)11-6-7/h3-4,6H,1-2,5,10H2,(H,11,13)/f/h13H
InChI_3D	1S/C9H12N2O2/c10-5-1-2-8(12)7-3-4-9(13)11-6-7/h3-4,6H,1-2,5,10H2,(H,11,13)
AuxInfo	1/1/N:8,7,1,2,9,3,4,6,5,11,10,12,13/F:m/rA:25nCCCCCCCCCNNOOHHHHHHHHHHHH/rB:d1;;s1d3;s2;s4;s6;s7;s8;s3d5;s9;d6;s5;s1;s2;s3;s7;s7;s8;s8;s9;s9;s11;s11;s13;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;1.7328,-.0038,0;2.5995,.495,0;3.4663,.9937,0;4.333,1.4925,0;0,2.0104,0;5.1998,1.9912,0;1.7313,-1.0038,0;-1.735,2.0001,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;2.3502,.9284,0;2.8489,.0616,0;3.2169,1.4271,0;3.7157,.5604,0;4.0837,1.9258,0;4.5824,1.0591,0;5.2005,2.4912,0;5.6324,1.7406,0;-2.1673,1.7489,0;
Duplicates	ChEBI189824_p0_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189824_p0_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189824_p0_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189824_p0_t0.sdf