CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI2012 (439)

Formula C₁₀H₇NO₇

MW 253.17

InChIKey ATWKTZAAIUROID-MJWGKZGDNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 18

Number_Rings 1

Number_Bonds 25

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 4

HB_Acceptor 7

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -4.2

logP -0.5544

PSA 144.76

MR 57.7218

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -237.04333

PM7_Total_Energy_ev -3575.5711

PM7_Electronic_Energy_ev -19352.9042

PM7_Dipole_Debye 6.17213

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.795

PM7_LUMO_Energy_ev -1.979

PM7_COSMO_Area_square_ang 255.02

PM7_COSMO_Volue_cubic_ang 261.33

PM7_Electron_Affinity_ev 1.979

PM7_Ionization_Energy_ev 9.795

PM7_Energy_Gap_ev 7.816

PM7_Global_Hardness_ev 3.908

PM7_Global_Softness_ev 0.25588536335721596

PM7_Chemical_Potential_ev -5.887

PM7_Electronigativity_ev 5.887

PM7_Back_Donation_Energy_ev -0.977

PM7_Electrophilicity_ev 4.434079964176049

OPENEYE_Name 5-[(~{E})-3-carboxy-3-oxo-prop-1-enyl]-4-hydroxy-6-oxo-1~{H}-pyridine-2-carboxylic acid

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

Canonical_SMILES O=C(C(=O)O)/C=C/c1c(O)cc([nH]c1=O)C(=O)O

InChI 1/C10H7NO7/c12-6(10(17)18)2-1-4-7(13)3-5(9(15)16)11-8(4)14/h1-3H,(H,15,16)(H,17,18)(H2,11,13,14)/f/h11,13,15,17H

InChI_3D 1S/C10H7NO7/c12-6(10(17)18)2-1-4-7(13)3-5(9(15)16)11-8(4)14/h1-3H,(H,15,16)(H,17,18)(H2,11,13,14)/b2-1+

AuxInfo 1/1/N:6,7,1,2,4,9,3,5,8,10,11,14,16,12,13,17,15,18/E:(15,16)(17,18)/F:6,7,1,2,4,9,3,5,8,10,11,14,16,12,17,13,18,15/rA:25nCCCCCCCCCCNOOOOOOOHHHHHHH/rB:;s1d2;d1;s2;s2;w6;s4;s7;s9;s4s5;d5;d8;d9;d10;s3;s8;s10;s1;s6;s7;s11;s16;s17;s18;/rC:-.8675,.4975,0;.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;1.7328,-.0038,0;2.5995,.495,0;-1.735,2.0001,0;3.4648,-.0063,0;4.3316,.4925,0;0,2.0104,0;1.735,2.0001,0;-1.7379,3.0001,0;3.4634,-1.0063,0;4.333,1.4925,0;0,-1,0;-2.5995,1.4976,0;5.1969,-.0088,0;-1.3001,.2469,0;1.7321,-.5038,0;2.6003,.995,0;0,2.5104,0;.433,-1.25,0;-3.0333,1.7463,0;5.6303,.2406,0;

Duplicates ChEBI2012

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/ChEBI2012.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/ChEBI2012.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/ChEBI2012.sdf

Formula	C₁₀H₇NO₇
MW	253.17
InChIKey	ATWKTZAAIUROID-MJWGKZGDNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	18
Number_Rings	1
Number_Bonds	25
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	4
HB_Acceptor	7
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-4.2
logP	-0.5544
PSA	144.76
MR	57.7218
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-237.04333
PM7_Total_Energy_ev	-3575.5711
PM7_Electronic_Energy_ev	-19352.9042
PM7_Dipole_Debye	6.17213
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.795
PM7_LUMO_Energy_ev	-1.979
PM7_COSMO_Area_square_ang	255.02
PM7_COSMO_Volue_cubic_ang	261.33
PM7_Electron_Affinity_ev	1.979
PM7_Ionization_Energy_ev	9.795
PM7_Energy_Gap_ev	7.816
PM7_Global_Hardness_ev	3.908
PM7_Global_Softness_ev	0.25588536335721596
PM7_Chemical_Potential_ev	-5.887
PM7_Electronigativity_ev	5.887
PM7_Back_Donation_Energy_ev	-0.977
PM7_Electrophilicity_ev	4.434079964176049
OPENEYE_Name	5-[(~{E})-3-carboxy-3-oxo-prop-1-enyl]-4-hydroxy-6-oxo-1~{H}-pyridine-2-carboxylic acid
SMILES	c1c(c(c(=O)[nH]c1C(=O)O)C=CC(=O)C(=O)O)O
Canonical_SMILES	O=C(C(=O)O)/C=C/c1c(O)cc([nH]c1=O)C(=O)O
InChI	1/C10H7NO7/c12-6(10(17)18)2-1-4-7(13)3-5(9(15)16)11-8(4)14/h1-3H,(H,15,16)(H,17,18)(H2,11,13,14)/f/h11,13,15,17H
InChI_3D	1S/C10H7NO7/c12-6(10(17)18)2-1-4-7(13)3-5(9(15)16)11-8(4)14/h1-3H,(H,15,16)(H,17,18)(H2,11,13,14)/b2-1+
AuxInfo	1/1/N:6,7,1,2,4,9,3,5,8,10,11,14,16,12,13,17,15,18/E:(15,16)(17,18)/F:6,7,1,2,4,9,3,5,8,10,11,14,16,12,17,13,18,15/rA:25nCCCCCCCCCCNOOOOOOOHHHHHHH/rB:;s1d2;d1;s2;s2;w6;s4;s7;s9;s4s5;d5;d8;d9;d10;s3;s8;s10;s1;s6;s7;s11;s16;s17;s18;/rC:-.8675,.4975,0;.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;1.7328,-.0038,0;2.5995,.495,0;-1.735,2.0001,0;3.4648,-.0063,0;4.3316,.4925,0;0,2.0104,0;1.735,2.0001,0;-1.7379,3.0001,0;3.4634,-1.0063,0;4.333,1.4925,0;0,-1,0;-2.5995,1.4976,0;5.1969,-.0088,0;-1.3001,.2469,0;1.7321,-.5038,0;2.6003,.995,0;0,2.5104,0;.433,-1.25,0;-3.0333,1.7463,0;5.6303,.2406,0;
Duplicates	ChEBI2012
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/ChEBI2012.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/ChEBI2012.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/ChEBI2012.sdf