CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI2009 (437)

Formula C₉H₈NO₆

MW 226.17

InChIKey MEACACCQPBWCOO-VGYIVIHANA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 25

Number_Heavy_Atoms 16

Number_Rings 1

Number_Bonds 25

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -3.62

logP -0.2041

PSA 127.69

MR 52.3968

ABS 0.56

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -294.68847

PM7_Total_Energy_ev -3174.76772

PM7_Electronic_Energy_ev -17310.07469

PM7_Dipole_Debye 11.18803

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.996

PM7_LUMO_Energy_ev 2.906

PM7_COSMO_Area_square_ang 225.26

PM7_COSMO_Volue_cubic_ang 242.4

PM7_Electron_Affinity_ev -2.906

PM7_Ionization_Energy_ev 5.996

PM7_Energy_Gap_ev 8.902

PM7_Global_Hardness_ev 4.451

PM7_Global_Softness_ev 0.2246686137946529

PM7_Chemical_Potential_ev -1.545

PM7_Electronigativity_ev 1.545

PM7_Back_Donation_Energy_ev -1.11275

PM7_Electrophilicity_ev 0.26814479892159065

OPENEYE_Name 5-(2-carboxyethyl)-4-hydroxy-6-oxo-1~{H}-pyridine-2-carboxylate

SMILES c1c(c(c(=O)[nH]c1C(=O)[O-])CCC(=O)O)O

Canonical_SMILES OC(=O)CCc1c(O)cc([nH]c1=O)C(=O)O

InChI 1/C9H9NO6/c11-6-3-5(9(15)16)10-8(14)4(6)1-2-7(12)13/h3H,1-2H2,(H,12,13)(H,15,16)(H2,10,11,14)/p-1/fC9H8NO6/h10-12H/q-1

InChI_3D 1S/C9H9NO6/c11-6-3-5(9(15)16)10-8(14)4(6)1-2-7(12)13/h3H,1-2H2,(H,12,13)(H,15,16)(H2,10,11,14)

AuxInfo 1/1/N:8,9,1,2,4,3,7,5,6,10,15,14,16,12,11,13/E:(12,13)(15,16)/F:8,9,1,2,4,3,7,5,6,10,15,16,14,12,11,13/E:(15,16)/rA:24nCCCCCCCCCNO-OOOOOHHHHHHHH/rB:;s1d2;d1;s2;s4;;s2;s7s8;s4s5;s6;d5;d6;d7;s3;s7;s1;s8;s8;s9;s9;s10;s15;s16;/rC:-.8675,.4975,0;.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;-1.735,2.0001,0;3.4634,-1.0063,0;1.7328,-.0038,0;2.5981,-.505,0;0,2.0104,0;-2.5995,1.4976,0;1.735,2.0001,0;-1.7379,3.0001,0;3.4619,-2.0063,0;0,-1,0;4.3301,-.5075,0;-1.3001,.2469,0;1.9834,.4289,0;1.4822,-.4364,0;2.3475,-.9377,0;2.8487,-.0724,0;0,2.5104,0;.433,-1.25,0;4.7628,-.7582,0;

Duplicates ChEBI2009

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/ChEBI2009.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/ChEBI2009.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/ChEBI2009.sdf

Formula	C₉H₈NO₆
MW	226.17
InChIKey	MEACACCQPBWCOO-VGYIVIHANA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	25
Number_Heavy_Atoms	16
Number_Rings	1
Number_Bonds	25
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-3.62
logP	-0.2041
PSA	127.69
MR	52.3968
ABS	0.56
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-294.68847
PM7_Total_Energy_ev	-3174.76772
PM7_Electronic_Energy_ev	-17310.07469
PM7_Dipole_Debye	11.18803
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.996
PM7_LUMO_Energy_ev	2.906
PM7_COSMO_Area_square_ang	225.26
PM7_COSMO_Volue_cubic_ang	242.4
PM7_Electron_Affinity_ev	-2.906
PM7_Ionization_Energy_ev	5.996
PM7_Energy_Gap_ev	8.902
PM7_Global_Hardness_ev	4.451
PM7_Global_Softness_ev	0.2246686137946529
PM7_Chemical_Potential_ev	-1.545
PM7_Electronigativity_ev	1.545
PM7_Back_Donation_Energy_ev	-1.11275
PM7_Electrophilicity_ev	0.26814479892159065
OPENEYE_Name	5-(2-carboxyethyl)-4-hydroxy-6-oxo-1~{H}-pyridine-2-carboxylate
SMILES	c1c(c(c(=O)[nH]c1C(=O)[O-])CCC(=O)O)O
Canonical_SMILES	OC(=O)CCc1c(O)cc([nH]c1=O)C(=O)O
InChI	1/C9H9NO6/c11-6-3-5(9(15)16)10-8(14)4(6)1-2-7(12)13/h3H,1-2H2,(H,12,13)(H,15,16)(H2,10,11,14)/p-1/fC9H8NO6/h10-12H/q-1
InChI_3D	1S/C9H9NO6/c11-6-3-5(9(15)16)10-8(14)4(6)1-2-7(12)13/h3H,1-2H2,(H,12,13)(H,15,16)(H2,10,11,14)
AuxInfo	1/1/N:8,9,1,2,4,3,7,5,6,10,15,14,16,12,11,13/E:(12,13)(15,16)/F:8,9,1,2,4,3,7,5,6,10,15,16,14,12,11,13/E:(15,16)/rA:24nCCCCCCCCCNO-OOOOOHHHHHHHH/rB:;s1d2;d1;s2;s4;;s2;s7s8;s4s5;s6;d5;d6;d7;s3;s7;s1;s8;s8;s9;s9;s10;s15;s16;/rC:-.8675,.4975,0;.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;-1.735,2.0001,0;3.4634,-1.0063,0;1.7328,-.0038,0;2.5981,-.505,0;0,2.0104,0;-2.5995,1.4976,0;1.735,2.0001,0;-1.7379,3.0001,0;3.4619,-2.0063,0;0,-1,0;4.3301,-.5075,0;-1.3001,.2469,0;1.9834,.4289,0;1.4822,-.4364,0;2.3475,-.9377,0;2.8487,-.0724,0;0,2.5104,0;.433,-1.25,0;4.7628,-.7582,0;
Duplicates	ChEBI2009
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/ChEBI2009.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/ChEBI2009.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/ChEBI2009.sdf