CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194287 (107555)

Formula C₉H₁₀N₂O₄

MW 210.19

InChIKey MKQGEKYXPVAARY-KZZMUEETNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 15

Number_Rings 1

Number_Bonds 25

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -1.19

logP 0.1943

PSA 88.52

MR 51.0205

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -115.10463

PM7_Total_Energy_ev -2793.26752

PM7_Electronic_Energy_ev -14543.1777

PM7_Dipole_Debye 8.62121

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.479

PM7_LUMO_Energy_ev -0.54

PM7_COSMO_Area_square_ang 239.85

PM7_COSMO_Volue_cubic_ang 237.39

PM7_Electron_Affinity_ev 0.54

PM7_Ionization_Energy_ev 9.479

PM7_Energy_Gap_ev 8.939

PM7_Global_Hardness_ev 4.4695

PM7_Global_Softness_ev 0.22373867322966776

PM7_Chemical_Potential_ev -5.0095

PM7_Electronigativity_ev 5.0095

PM7_Back_Donation_Energy_ev -1.117375

PM7_Electrophilicity_ev 2.8073710985568856

OPENEYE_Name 2-[2-oxo-2-(3-pyridylamino)ethoxy]acetic acid

SMILES c1cc(cnc1)NC(=O)COCC(=O)O

Canonical_SMILES O=C(Nc1cccnc1)COCC(=O)O

InChI 1/C9H10N2O4/c12-8(5-15-6-9(13)14)11-7-2-1-3-10-4-7/h1-4H,5-6H2,(H,11,12)(H,13,14)/f/h11,13H

InChI_3D 1S/C9H10N2O4/c12-8(5-15-6-9(13)14)11-7-2-1-3-10-4-7/h1-4H,5-6H2,(H,11,12)(H,13,14)

AuxInfo 1/1/N:1,2,3,4,8,9,5,6,7,10,11,12,13,14,15/E:(13,14)/F:1,2,3,4,8,9,5,6,7,10,11,12,14,13,15/rA:25nCCCCCCCCCNNOOOOHHHHHHHHHH/rB:d1;s1;;s2d4;;;s6;s7;d3s4;s5s6;d6;d7;s7;s8s9;s1;s2;s3;s4;s8;s8;s9;s9;s11;s14;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;2.5995,.495,0;6.0607,-1.51,0;3.4648,-.0063,0;5.1954,-1.0088,0;0,2.0104,0;1.7328,-.0038,0;2.601,1.495,0;6.0593,-2.51,0;6.9275,-1.0113,0;4.3301,-.5075,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.7155,.4264,0;3.2142,-.4389,0;4.9448,-1.4414,0;5.4461,-.5761,0;1.7321,-.5038,0;7.3601,-1.2619,0;

Duplicates ChEBI194287

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194287.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194287.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194287.sdf

Formula	C₉H₁₀N₂O₄
MW	210.19
InChIKey	MKQGEKYXPVAARY-KZZMUEETNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	15
Number_Rings	1
Number_Bonds	25
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-1.19
logP	0.1943
PSA	88.52
MR	51.0205
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-115.10463
PM7_Total_Energy_ev	-2793.26752
PM7_Electronic_Energy_ev	-14543.1777
PM7_Dipole_Debye	8.62121
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.479
PM7_LUMO_Energy_ev	-0.54
PM7_COSMO_Area_square_ang	239.85
PM7_COSMO_Volue_cubic_ang	237.39
PM7_Electron_Affinity_ev	0.54
PM7_Ionization_Energy_ev	9.479
PM7_Energy_Gap_ev	8.939
PM7_Global_Hardness_ev	4.4695
PM7_Global_Softness_ev	0.22373867322966776
PM7_Chemical_Potential_ev	-5.0095
PM7_Electronigativity_ev	5.0095
PM7_Back_Donation_Energy_ev	-1.117375
PM7_Electrophilicity_ev	2.8073710985568856
OPENEYE_Name	2-[2-oxo-2-(3-pyridylamino)ethoxy]acetic acid
SMILES	c1cc(cnc1)NC(=O)COCC(=O)O
Canonical_SMILES	O=C(Nc1cccnc1)COCC(=O)O
InChI	1/C9H10N2O4/c12-8(5-15-6-9(13)14)11-7-2-1-3-10-4-7/h1-4H,5-6H2,(H,11,12)(H,13,14)/f/h11,13H
InChI_3D	1S/C9H10N2O4/c12-8(5-15-6-9(13)14)11-7-2-1-3-10-4-7/h1-4H,5-6H2,(H,11,12)(H,13,14)
AuxInfo	1/1/N:1,2,3,4,8,9,5,6,7,10,11,12,13,14,15/E:(13,14)/F:1,2,3,4,8,9,5,6,7,10,11,12,14,13,15/rA:25nCCCCCCCCCNNOOOOHHHHHHHHHH/rB:d1;s1;;s2d4;;;s6;s7;d3s4;s5s6;d6;d7;s7;s8s9;s1;s2;s3;s4;s8;s8;s9;s9;s11;s14;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;2.5995,.495,0;6.0607,-1.51,0;3.4648,-.0063,0;5.1954,-1.0088,0;0,2.0104,0;1.7328,-.0038,0;2.601,1.495,0;6.0593,-2.51,0;6.9275,-1.0113,0;4.3301,-.5075,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.7155,.4264,0;3.2142,-.4389,0;4.9448,-1.4414,0;5.4461,-.5761,0;1.7321,-.5038,0;7.3601,-1.2619,0;
Duplicates	ChEBI194287
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194287.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194287.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194250-0000194499/ChEBI194287.sdf