CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI2013 (440)

Formula C₁₀H₈NO₇

MW 254.18

InChIKey VWBAKCRPXQBUFQ-HWJJALBYNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 27

Number_Heavy_Atoms 18

Number_Rings 1

Number_Bonds 27

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 4

HB_Acceptor 7

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -4.06

logP -0.635

PSA 144.76

MR 57.4038

ABS 0.56

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -318.57974

PM7_Total_Energy_ev -3592.42472

PM7_Electronic_Energy_ev -19799.31553

PM7_Dipole_Debye 15.13062

PM7_Point_Group C1

PM7_HOMO_Energy_ev -6.084

PM7_LUMO_Energy_ev 1.368

PM7_COSMO_Area_square_ang 256.29

PM7_COSMO_Volue_cubic_ang 268.41

PM7_Electron_Affinity_ev -1.368

PM7_Ionization_Energy_ev 6.084

PM7_Energy_Gap_ev 7.452

PM7_Global_Hardness_ev 3.726

PM7_Global_Softness_ev 0.2683843263553409

PM7_Chemical_Potential_ev -2.358

PM7_Electronigativity_ev 2.358

PM7_Back_Donation_Energy_ev -0.9315

PM7_Electrophilicity_ev 0.7461304347826087

OPENEYE_Name 5-(3-carboxy-3-oxo-propyl)-4-hydroxy-6-oxo-1~{H}-pyridine-2-carboxylate

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

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

InChI 1/C10H9NO7/c12-6(10(17)18)2-1-4-7(13)3-5(9(15)16)11-8(4)14/h3H,1-2H2,(H,15,16)(H,17,18)(H2,11,13,14)/p-1/fC10H8NO7/h11,13,17H/q-1

InChI_3D 1S/C10H9NO7/c12-6(10(17)18)2-1-4-7(13)3-5(9(15)16)11-8(4)14/h3H,1-2H2,(H,15,16)(H,17,18)(H2,11,13,14)

AuxInfo 1/1/N:9,10,1,2,4,7,3,5,6,8,11,15,17,13,12,14,16,18/E:(15,16)(17,18)/F:9,10,1,2,4,7,3,5,6,8,11,15,17,13,12,14,18,16/E:(15,16)/rA:26nCCCCCCCCCCNO-OOOOOOHHHHHHHH/rB:;s1d2;d1;s2;s4;;s7;s2;s7s9;s4s5;s6;d5;d6;d7;d8;s3;s8;s1;s9;s9;s10;s10;s11;s17;s18;/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;3.4619,-2.0063,0;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;4.3301,-.5075,0;2.5952,-2.505,0;0,-1,0;4.3272,-2.5075,0;-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;4.3265,-3.0075,0;

Duplicates ChEBI2013

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/ChEBI2013.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/ChEBI2013.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/ChEBI2013.sdf

Formula	C₁₀H₈NO₇
MW	254.18
InChIKey	VWBAKCRPXQBUFQ-HWJJALBYNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	27
Number_Heavy_Atoms	18
Number_Rings	1
Number_Bonds	27
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	4
HB_Acceptor	7
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-4.06
logP	-0.635
PSA	144.76
MR	57.4038
ABS	0.56
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-318.57974
PM7_Total_Energy_ev	-3592.42472
PM7_Electronic_Energy_ev	-19799.31553
PM7_Dipole_Debye	15.13062
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-6.084
PM7_LUMO_Energy_ev	1.368
PM7_COSMO_Area_square_ang	256.29
PM7_COSMO_Volue_cubic_ang	268.41
PM7_Electron_Affinity_ev	-1.368
PM7_Ionization_Energy_ev	6.084
PM7_Energy_Gap_ev	7.452
PM7_Global_Hardness_ev	3.726
PM7_Global_Softness_ev	0.2683843263553409
PM7_Chemical_Potential_ev	-2.358
PM7_Electronigativity_ev	2.358
PM7_Back_Donation_Energy_ev	-0.9315
PM7_Electrophilicity_ev	0.7461304347826087
OPENEYE_Name	5-(3-carboxy-3-oxo-propyl)-4-hydroxy-6-oxo-1~{H}-pyridine-2-carboxylate
SMILES	c1c(c(c(=O)[nH]c1C(=O)[O-])CCC(=O)C(=O)O)O
Canonical_SMILES	O=C(C(=O)O)CCc1c(O)cc([nH]c1=O)C(=O)O
InChI	1/C10H9NO7/c12-6(10(17)18)2-1-4-7(13)3-5(9(15)16)11-8(4)14/h3H,1-2H2,(H,15,16)(H,17,18)(H2,11,13,14)/p-1/fC10H8NO7/h11,13,17H/q-1
InChI_3D	1S/C10H9NO7/c12-6(10(17)18)2-1-4-7(13)3-5(9(15)16)11-8(4)14/h3H,1-2H2,(H,15,16)(H,17,18)(H2,11,13,14)
AuxInfo	1/1/N:9,10,1,2,4,7,3,5,6,8,11,15,17,13,12,14,16,18/E:(15,16)(17,18)/F:9,10,1,2,4,7,3,5,6,8,11,15,17,13,12,14,18,16/E:(15,16)/rA:26nCCCCCCCCCCNO-OOOOOOHHHHHHHH/rB:;s1d2;d1;s2;s4;;s7;s2;s7s9;s4s5;s6;d5;d6;d7;d8;s3;s8;s1;s9;s9;s10;s10;s11;s17;s18;/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;3.4619,-2.0063,0;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;4.3301,-.5075,0;2.5952,-2.505,0;0,-1,0;4.3272,-2.5075,0;-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;4.3265,-3.0075,0;
Duplicates	ChEBI2013
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/ChEBI2013.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/ChEBI2013.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/ChEBI2013.sdf