CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI16685_t1 (5816)

Formula C₁₀H₄NO₇

MW 250.14

InChIKey ATWKTZAAIUROID-MUBVZHMYNA-K

Entry_Date 2023-11-01

Net_Charge -3

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 1

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -2.23

logP -0.5544

PSA 144.76

MR 57.7218

ABS 0.11

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -213.33221

PM7_Total_Energy_ev -3534.57369

PM7_Electronic_Energy_ev -18259.58597

PM7_Dipole_Debye 6.28714

PM7_Point_Group C1

PM7_HOMO_Energy_ev 0.684

PM7_LUMO_Energy_ev 8.864

PM7_COSMO_Area_square_ang 251.33

PM7_COSMO_Volue_cubic_ang 256.52

PM7_Electron_Affinity_ev -8.864

PM7_Ionization_Energy_ev -0.684

PM7_Energy_Gap_ev 8.18

PM7_Global_Hardness_ev 4.09

PM7_Global_Softness_ev 0.24449877750611246

PM7_Chemical_Potential_ev 4.774

PM7_Electronigativity_ev -4.774

PM7_Back_Donation_Energy_ev -1.0225

PM7_Electrophilicity_ev 2.7861951100244498

OPENEYE_Name 5-[(~{E})-3-carboxylato-3-oxo-prop-1-enyl]-4-oxido-6-oxo-1~{H}-pyridine-2-carboxylate

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

Canonical_SMILES O=C(C(=O)O)/C=Cc1c(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)/p-3/fC10H4NO7/h11H/q-3

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:6,7,1,2,4,9,3,5,8,10,11,13,15,16,12,17,14,18/E:(15,16)(17,18)/F:m/E:m/rA:22nCCCCCCCCCCNOOOO-OO-O-HHHH/rB:;s1d2;d1;s2;s2;w6;s4;s7;s9;s4s5;d8;d9;d10;s3;d5;s8;s10;s1;s6;s7;s11;/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;-1.7379,3.0001,0;3.4634,-1.0063,0;4.333,1.4925,0;0,-1,0;1.735,2.0001,0;-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;

Duplicates ChEBI16685_t1;ChEBI57859_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16685_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16685_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16685_t1.sdf

Formula	C₁₀H₄NO₇
MW	250.14
InChIKey	ATWKTZAAIUROID-MUBVZHMYNA-K
Entry_Date	2023-11-01
Net_Charge	-3
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	1
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-2.23
logP	-0.5544
PSA	144.76
MR	57.7218
ABS	0.11
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-213.33221
PM7_Total_Energy_ev	-3534.57369
PM7_Electronic_Energy_ev	-18259.58597
PM7_Dipole_Debye	6.28714
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	0.684
PM7_LUMO_Energy_ev	8.864
PM7_COSMO_Area_square_ang	251.33
PM7_COSMO_Volue_cubic_ang	256.52
PM7_Electron_Affinity_ev	-8.864
PM7_Ionization_Energy_ev	-0.684
PM7_Energy_Gap_ev	8.18
PM7_Global_Hardness_ev	4.09
PM7_Global_Softness_ev	0.24449877750611246
PM7_Chemical_Potential_ev	4.774
PM7_Electronigativity_ev	-4.774
PM7_Back_Donation_Energy_ev	-1.0225
PM7_Electrophilicity_ev	2.7861951100244498
OPENEYE_Name	5-[(~{E})-3-carboxylato-3-oxo-prop-1-enyl]-4-oxido-6-oxo-1~{H}-pyridine-2-carboxylate
SMILES	c1c(c(c(=O)[nH]c1C(=O)[O-])C=CC(=O)C(=O)[O-])[O-]
Canonical_SMILES	O=C(C(=O)O)/C=Cc1c(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)/p-3/fC10H4NO7/h11H/q-3
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:6,7,1,2,4,9,3,5,8,10,11,13,15,16,12,17,14,18/E:(15,16)(17,18)/F:m/E:m/rA:22nCCCCCCCCCCNOOOO-OO-O-HHHH/rB:;s1d2;d1;s2;s2;w6;s4;s7;s9;s4s5;d8;d9;d10;s3;d5;s8;s10;s1;s6;s7;s11;/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;-1.7379,3.0001,0;3.4634,-1.0063,0;4.333,1.4925,0;0,-1,0;1.735,2.0001,0;-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;
Duplicates	ChEBI16685_t1;ChEBI57859_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16685_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16685_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16685_t1.sdf