CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI2010 (438)

Formula C₉H₉NO₅

MW 211.17

InChIKey KJVDAGWOPCLJNY-TUSFSZEUNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 24

Number_Heavy_Atoms 15

Number_Rings 1

Number_Bonds 24

Rotat_Bonds 6

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -3.67

logP -0.0898

PSA 107.46

MR 50.825

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -181.66497

PM7_Total_Energy_ev -2889.72402

PM7_Electronic_Energy_ev -15385.5818

PM7_Dipole_Debye 5.58197

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.623

PM7_LUMO_Energy_ev -1.554

PM7_COSMO_Area_square_ang 224.03

PM7_COSMO_Volue_cubic_ang 231.37

PM7_Electron_Affinity_ev 1.554

PM7_Ionization_Energy_ev 9.623

PM7_Energy_Gap_ev 8.069

PM7_Global_Hardness_ev 4.0345

PM7_Global_Softness_ev 0.24786218862312553

PM7_Chemical_Potential_ev -5.5885

PM7_Electronigativity_ev 5.5885

PM7_Back_Donation_Energy_ev -1.008625

PM7_Electrophilicity_ev 3.870533182550502

OPENEYE_Name 4-hydroxy-6-oxo-5-(3-oxopropyl)-1~{H}-pyridine-2-carboxylic acid

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

Canonical_SMILES O=CCCc1c(O)cc([nH]c1=O)C(=O)O

InChI 1/C9H9NO5/c11-3-1-2-5-7(12)4-6(9(14)15)10-8(5)13/h3-4H,1-2H2,(H,14,15)(H2,10,12,13)/f/h10,12,14H

InChI_3D 1S/C9H9NO5/c11-3-1-2-5-7(12)4-6(9(14)15)10-8(5)13/h3-4H,1-2H2,(H,14,15)(H2,10,12,13)

AuxInfo 1/1/N:9,8,6,1,2,4,3,5,7,10,12,14,11,13,15/E:(14,15)/F:9,8,6,1,2,4,3,5,7,10,12,14,11,15,13/rA:24nCCCCCCCCCNOOOOOHHHHHHHHH/rB:;s1d2;d1;s2;;s4;s2;s6s8;s4s5;d5;d6;d7;s3;s7;s1;s6;s8;s8;s9;s9;s10;s14;s15;/rC:-.8675,.4975,0;.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;3.4634,-1.0063,0;-1.735,2.0001,0;1.7328,-.0038,0;2.5981,-.505,0;0,2.0104,0;1.735,2.0001,0;3.4619,-2.0063,0;-1.7379,3.0001,0;0,-1,0;-2.5995,1.4976,0;-1.3001,.2469,0;3.8968,-.7569,0;1.9834,.4289,0;1.4822,-.4364,0;2.3475,-.9377,0;2.8487,-.0724,0;0,2.5104,0;.433,-1.25,0;-3.0333,1.7463,0;

Duplicates ChEBI2010

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/ChEBI2010.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/ChEBI2010.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/ChEBI2010.sdf

Formula	C₉H₉NO₅
MW	211.17
InChIKey	KJVDAGWOPCLJNY-TUSFSZEUNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	24
Number_Heavy_Atoms	15
Number_Rings	1
Number_Bonds	24
Rotat_Bonds	6
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-3.67
logP	-0.0898
PSA	107.46
MR	50.825
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-181.66497
PM7_Total_Energy_ev	-2889.72402
PM7_Electronic_Energy_ev	-15385.5818
PM7_Dipole_Debye	5.58197
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.623
PM7_LUMO_Energy_ev	-1.554
PM7_COSMO_Area_square_ang	224.03
PM7_COSMO_Volue_cubic_ang	231.37
PM7_Electron_Affinity_ev	1.554
PM7_Ionization_Energy_ev	9.623
PM7_Energy_Gap_ev	8.069
PM7_Global_Hardness_ev	4.0345
PM7_Global_Softness_ev	0.24786218862312553
PM7_Chemical_Potential_ev	-5.5885
PM7_Electronigativity_ev	5.5885
PM7_Back_Donation_Energy_ev	-1.008625
PM7_Electrophilicity_ev	3.870533182550502
OPENEYE_Name	4-hydroxy-6-oxo-5-(3-oxopropyl)-1~{H}-pyridine-2-carboxylic acid
SMILES	c1c(c(c(=O)[nH]c1C(=O)O)CCC=O)O
Canonical_SMILES	O=CCCc1c(O)cc([nH]c1=O)C(=O)O
InChI	1/C9H9NO5/c11-3-1-2-5-7(12)4-6(9(14)15)10-8(5)13/h3-4H,1-2H2,(H,14,15)(H2,10,12,13)/f/h10,12,14H
InChI_3D	1S/C9H9NO5/c11-3-1-2-5-7(12)4-6(9(14)15)10-8(5)13/h3-4H,1-2H2,(H,14,15)(H2,10,12,13)
AuxInfo	1/1/N:9,8,6,1,2,4,3,5,7,10,12,14,11,13,15/E:(14,15)/F:9,8,6,1,2,4,3,5,7,10,12,14,11,15,13/rA:24nCCCCCCCCCNOOOOOHHHHHHHHH/rB:;s1d2;d1;s2;;s4;s2;s6s8;s4s5;d5;d6;d7;s3;s7;s1;s6;s8;s8;s9;s9;s10;s14;s15;/rC:-.8675,.4975,0;.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;3.4634,-1.0063,0;-1.735,2.0001,0;1.7328,-.0038,0;2.5981,-.505,0;0,2.0104,0;1.735,2.0001,0;3.4619,-2.0063,0;-1.7379,3.0001,0;0,-1,0;-2.5995,1.4976,0;-1.3001,.2469,0;3.8968,-.7569,0;1.9834,.4289,0;1.4822,-.4364,0;2.3475,-.9377,0;2.8487,-.0724,0;0,2.5104,0;.433,-1.25,0;-3.0333,1.7463,0;
Duplicates	ChEBI2010
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/ChEBI2010.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/ChEBI2010.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/ChEBI2010.sdf