CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189663_t0 (103844)

Formula C₉H₁₃N₂O₂

MW 181.21

InChIKey SMMJSMSUOYDEIU-GDJRZXNLNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 26

Number_Heavy_Atoms 13

Number_Rings 1

Number_Bonds 26

Rotat_Bonds 5

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -0.31

logP -0.008

PSA 77.83

MR 50.0336

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 101.22852

PM7_Total_Energy_ev -2236.8477

PM7_Electronic_Energy_ev -12071.04548

PM7_Dipole_Debye 22.53688

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -12.379

PM7_LUMO_Energy_ev -4.155

PM7_COSMO_Area_square_ang 221.62

PM7_COSMO_Volue_cubic_ang 223.13

PM7_Electron_Affinity_ev 4.155

PM7_Ionization_Energy_ev 12.379

PM7_Energy_Gap_ev 8.224

PM7_Global_Hardness_ev 4.112

PM7_Global_Softness_ev 0.24319066147859922

PM7_Chemical_Potential_ev -8.267

PM7_Electronigativity_ev 8.267

PM7_Back_Donation_Energy_ev -1.028

PM7_Electrophilicity_ev 8.310224829766536

OPENEYE_Name [4-(6-hydroxy-3-pyridyl)-4-oxo-butyl]ammonium

SMILES c1cc(ncc1C(=O)CCC[NH3+])O

Canonical_SMILES [NH3+]CCCC(=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)/p+1/fC9H13N2O2/h10,13H/q+1

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)/p+1

AuxInfo 1/1/N:8,7,1,2,9,3,4,6,5,11,10,12,13/F:m/rA:26nCCCCCCCCCNN+OOHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s4;s6;s7;s8;s3d5;s9;d6;s5;s1;s2;s3;s7;s7;s8;s8;s9;s9;s11;s11;s11;s13;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;1.7328,-.0038,0;1.7313,-1.0038,0;1.7299,-2.0038,0;1.7284,-3.0038,0;0,2.0104,0;1.727,-4.0038,0;2.5995,.495,0;-1.735,2.0001,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;1.2313,-1.003,0;2.2313,-1.0045,0;2.2299,-2.0045,0;1.2299,-2.003,0;2.2284,-3.0045,0;1.2284,-3.003,0;2.227,-4.0045,0;1.227,-4.003,0;1.7263,-4.5038,0;-2.1673,1.7489,0;

Duplicates ChEBI189663_t0;ChEBI189824_p7_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189663_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189663_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189663_t0.sdf

Formula	C₉H₁₃N₂O₂
MW	181.21
InChIKey	SMMJSMSUOYDEIU-GDJRZXNLNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	26
Number_Heavy_Atoms	13
Number_Rings	1
Number_Bonds	26
Rotat_Bonds	5
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-0.31
logP	-0.008
PSA	77.83
MR	50.0336
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	101.22852
PM7_Total_Energy_ev	-2236.8477
PM7_Electronic_Energy_ev	-12071.04548
PM7_Dipole_Debye	22.53688
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-12.379
PM7_LUMO_Energy_ev	-4.155
PM7_COSMO_Area_square_ang	221.62
PM7_COSMO_Volue_cubic_ang	223.13
PM7_Electron_Affinity_ev	4.155
PM7_Ionization_Energy_ev	12.379
PM7_Energy_Gap_ev	8.224
PM7_Global_Hardness_ev	4.112
PM7_Global_Softness_ev	0.24319066147859922
PM7_Chemical_Potential_ev	-8.267
PM7_Electronigativity_ev	8.267
PM7_Back_Donation_Energy_ev	-1.028
PM7_Electrophilicity_ev	8.310224829766536
OPENEYE_Name	[4-(6-hydroxy-3-pyridyl)-4-oxo-butyl]ammonium
SMILES	c1cc(ncc1C(=O)CCC[NH3+])O
Canonical_SMILES	[NH3+]CCCC(=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)/p+1/fC9H13N2O2/h10,13H/q+1
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)/p+1
AuxInfo	1/1/N:8,7,1,2,9,3,4,6,5,11,10,12,13/F:m/rA:26nCCCCCCCCCNN+OOHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s4;s6;s7;s8;s3d5;s9;d6;s5;s1;s2;s3;s7;s7;s8;s8;s9;s9;s11;s11;s11;s13;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;1.7328,-.0038,0;1.7313,-1.0038,0;1.7299,-2.0038,0;1.7284,-3.0038,0;0,2.0104,0;1.727,-4.0038,0;2.5995,.495,0;-1.735,2.0001,0;0,-.5,0;-1.3001,.2469,0;1.3012,1.7514,0;1.2313,-1.003,0;2.2313,-1.0045,0;2.2299,-2.0045,0;1.2299,-2.003,0;2.2284,-3.0045,0;1.2284,-3.003,0;2.227,-4.0045,0;1.227,-4.003,0;1.7263,-4.5038,0;-2.1673,1.7489,0;
Duplicates	ChEBI189663_t0;ChEBI189824_p7_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189663_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189663_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189663_t0.sdf