CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI27483_p7_t0 (7633)

Formula C₉H₈NO₅

MW 210.17

InChIKey YQDKULBMDMPFLH-RCQHKFPINA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 25

Number_Heavy_Atoms 15

Number_Rings 1

Number_Bonds 25

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 6

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -5

logP 0.0697

PSA 108.28

MR 53.738

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -205.38843

PM7_Total_Energy_ev -2877.40694

PM7_Electronic_Energy_ev -15113.22966

PM7_Dipole_Debye 6.32704

PM7_Point_Group C1

PM7_HOMO_Energy_ev -6.722

PM7_LUMO_Energy_ev 1.023

PM7_COSMO_Area_square_ang 222.4

PM7_COSMO_Volue_cubic_ang 230.91

PM7_Electron_Affinity_ev -1.023

PM7_Ionization_Energy_ev 6.722

PM7_Energy_Gap_ev 7.745

PM7_Global_Hardness_ev 3.8725

PM7_Global_Softness_ev 0.2582311168495804

PM7_Chemical_Potential_ev -2.8495

PM7_Electronigativity_ev 2.8495

PM7_Back_Donation_Energy_ev -0.968125

PM7_Electrophilicity_ev 1.0483731762427373

OPENEYE_Name (2~{S},4~{E})-4-(2-oxoethylidene)-2,3-dihydro-1~{H}-pyridin-1-ium-2,6-dicarboxylate

SMILES C1=C([NH2+]C(CC1=CC=O)C(=O)[O-])C(=O)[O-]

Canonical_SMILES O=C/C=C/1C[C@H]([NH2+]C(=C1)C(=O)O)C(=O)O

InChI 1/C9H9NO5/c11-2-1-5-3-6(8(12)13)10-7(4-5)9(14)15/h1-3,7,10H,4H2,(H,12,13)(H,14,15)/p-1/fC9H8NO5/h10H/q-1

InChI_3D 1S/C9H9NO5/c11-2-1-5-3-6(8(12)13)10-7(4-5)9(14)15/h1-3,7,10H,4H2,(H,12,13)(H,14,15)/p+1/b5-1-/t7-/m0/s1

AuxInfo 1/1/N:4,5,1,8,3,2,9,6,7,10,11,12,14,13,15/E:(12,13)(14,15)/F:m/E:m/rA:23cCCCCCCCCCN+OOOO-O-HHHHHHHH/rB:d1;s1;w3;s4;s2;;s3;s7s8;s2s9;d5;d6;d7;s6;s7;s1;s4;s5;s8;s8;s9;s10;s10;/rC:-.8675,.4975,0;-.8675,1.5027,0;;0,-1,0;.866,-1.5,0;-1.735,2.0001,0;1.4725,3.1448,0;.8675,.4975,0;.8675,1.5027,0;0,2.0104,0;1.7321,-1,0;-1.7379,3.0001,0;2.458,3.3146,0;-2.5995,1.4976,0;.8327,3.9134,0;-1.3001,.2469,0;-.433,-1.25,0;.866,-2,0;1.36,.5838,0;1.0376,.0273,0;1.3597,1.4149,0;-.3221,2.3928,0;.3221,2.3928,0;

Duplicates ChEBI27483_p7_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027250-0000027499/ChEBI27483_p7_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027250-0000027499/ChEBI27483_p7_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027250-0000027499/ChEBI27483_p7_t0.sdf

Formula	C₉H₈NO₅
MW	210.17
InChIKey	YQDKULBMDMPFLH-RCQHKFPINA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	25
Number_Heavy_Atoms	15
Number_Rings	1
Number_Bonds	25
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	6
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-5
logP	0.0697
PSA	108.28
MR	53.738
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-205.38843
PM7_Total_Energy_ev	-2877.40694
PM7_Electronic_Energy_ev	-15113.22966
PM7_Dipole_Debye	6.32704
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-6.722
PM7_LUMO_Energy_ev	1.023
PM7_COSMO_Area_square_ang	222.4
PM7_COSMO_Volue_cubic_ang	230.91
PM7_Electron_Affinity_ev	-1.023
PM7_Ionization_Energy_ev	6.722
PM7_Energy_Gap_ev	7.745
PM7_Global_Hardness_ev	3.8725
PM7_Global_Softness_ev	0.2582311168495804
PM7_Chemical_Potential_ev	-2.8495
PM7_Electronigativity_ev	2.8495
PM7_Back_Donation_Energy_ev	-0.968125
PM7_Electrophilicity_ev	1.0483731762427373
OPENEYE_Name	(2~{S},4~{E})-4-(2-oxoethylidene)-2,3-dihydro-1~{H}-pyridin-1-ium-2,6-dicarboxylate
SMILES	C1=C([NH2+]C(CC1=CC=O)C(=O)[O-])C(=O)[O-]
Canonical_SMILES	O=C/C=C/1C[C@H]([NH2+]C(=C1)C(=O)O)C(=O)O
InChI	1/C9H9NO5/c11-2-1-5-3-6(8(12)13)10-7(4-5)9(14)15/h1-3,7,10H,4H2,(H,12,13)(H,14,15)/p-1/fC9H8NO5/h10H/q-1
InChI_3D	1S/C9H9NO5/c11-2-1-5-3-6(8(12)13)10-7(4-5)9(14)15/h1-3,7,10H,4H2,(H,12,13)(H,14,15)/p+1/b5-1-/t7-/m0/s1
AuxInfo	1/1/N:4,5,1,8,3,2,9,6,7,10,11,12,14,13,15/E:(12,13)(14,15)/F:m/E:m/rA:23cCCCCCCCCCN+OOOO-O-HHHHHHHH/rB:d1;s1;w3;s4;s2;;s3;s7s8;s2s9;d5;d6;d7;s6;s7;s1;s4;s5;s8;s8;s9;s10;s10;/rC:-.8675,.4975,0;-.8675,1.5027,0;;0,-1,0;.866,-1.5,0;-1.735,2.0001,0;1.4725,3.1448,0;.8675,.4975,0;.8675,1.5027,0;0,2.0104,0;1.7321,-1,0;-1.7379,3.0001,0;2.458,3.3146,0;-2.5995,1.4976,0;.8327,3.9134,0;-1.3001,.2469,0;-.433,-1.25,0;.866,-2,0;1.36,.5838,0;1.0376,.0273,0;1.3597,1.4149,0;-.3221,2.3928,0;.3221,2.3928,0;
Duplicates	ChEBI27483_p7_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027250-0000027499/ChEBI27483_p7_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027250-0000027499/ChEBI27483_p7_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027250-0000027499/ChEBI27483_p7_t0.sdf