CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI9274_s0_p7 (4201)

Formula C₉H₈NO₆

MW 226.17

InChIKey KQZBVNZAEQASKU-HIBAVWOZNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 26

Number_Heavy_Atoms 16

Number_Rings 1

Number_Bonds 26

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 7

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -3.28

logP -1.4244

PSA 132.45

MR 52.2542

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -254.156

PM7_Total_Energy_ev -3172.88027

PM7_Electronic_Energy_ev -17471.62602

PM7_Dipole_Debye 2.89126

PM7_Point_Group C1

PM7_HOMO_Energy_ev -6.81

PM7_LUMO_Energy_ev 1.909

PM7_COSMO_Area_square_ang 221.1

PM7_COSMO_Volue_cubic_ang 238.6

PM7_Electron_Affinity_ev -1.909

PM7_Ionization_Energy_ev 6.81

PM7_Energy_Gap_ev 8.719

PM7_Global_Hardness_ev 4.3595

PM7_Global_Softness_ev 0.22938410368161485

PM7_Chemical_Potential_ev -2.4505

PM7_Electronigativity_ev 2.4505

PM7_Back_Donation_Energy_ev -1.089875

PM7_Electrophilicity_ev 0.6887200653744695

OPENEYE_Name 4-[(2~{S})-2-azaniumyl-2-carboxylato-ethyl]-6-oxo-pyran-2-carboxylate

SMILES c1c(cc(oc1=O)C(=O)[O-])CC(C(=O)[O-])[NH3+]

Canonical_SMILES O=c1cc(C[C@@H](C(=O)O)[NH3+])cc(o1)C(=O)O

InChI 1/C9H9NO6/c10-5(8(12)13)1-4-2-6(9(14)15)16-7(11)3-4/h2-3,5H,1,10H2,(H,12,13)(H,14,15)/p-1/fC9H8NO6/h10H/q-1

InChI_3D 1S/C9H9NO6/c10-5(8(12)13)1-4-2-6(9(14)15)16-7(11)3-4/h2-3,5H,1,10H2,(H,12,13)(H,14,15)/p+1/t5-/m0/s1

AuxInfo 1/1/N:8,2,1,3,9,4,5,7,6,10,11,13,16,12,15,14/E:(12,13)(14,15)/F:m/E:m/rA:24cCCCCCCCCCN+OOOOO-O-HHHHHHHH/rB:;d1s2;d2;s1;s4;;s3;s7s8;s9;d5;d6;d7;s4s5;s6;s7;s1;s2;s8;s8;s9;s10;s10;s10;/rC:-.8675,.4975,0;.8675,.4975,0;;.8675,1.5027,0;-.8675,1.5027,0;1.735,2.0001,0;1,-2,0;0,-1,0;0,-2,0;-1,-2,0;-1.735,2.0001,0;2.5995,1.4976,0;1.5,-2.866,0;0,2.0104,0;1.7379,3.0001,0;1.5,-1.134,0;-1.3001,.2469,0;1.3001,.2469,0;.5,-1,0;-.5,-1,0;0,-2.5,0;-1,-2.5,0;-1,-1.5,0;-1.5,-2,0;

Duplicates ChEBI9274_s0_p7;ChEBI177665_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/ChEBI9274_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/ChEBI9274_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/ChEBI9274_s0_p7.sdf

Formula	C₉H₈NO₆
MW	226.17
InChIKey	KQZBVNZAEQASKU-HIBAVWOZNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	26
Number_Heavy_Atoms	16
Number_Rings	1
Number_Bonds	26
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	7
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-3.28
logP	-1.4244
PSA	132.45
MR	52.2542
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-254.156
PM7_Total_Energy_ev	-3172.88027
PM7_Electronic_Energy_ev	-17471.62602
PM7_Dipole_Debye	2.89126
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-6.81
PM7_LUMO_Energy_ev	1.909
PM7_COSMO_Area_square_ang	221.1
PM7_COSMO_Volue_cubic_ang	238.6
PM7_Electron_Affinity_ev	-1.909
PM7_Ionization_Energy_ev	6.81
PM7_Energy_Gap_ev	8.719
PM7_Global_Hardness_ev	4.3595
PM7_Global_Softness_ev	0.22938410368161485
PM7_Chemical_Potential_ev	-2.4505
PM7_Electronigativity_ev	2.4505
PM7_Back_Donation_Energy_ev	-1.089875
PM7_Electrophilicity_ev	0.6887200653744695
OPENEYE_Name	4-[(2~{S})-2-azaniumyl-2-carboxylato-ethyl]-6-oxo-pyran-2-carboxylate
SMILES	c1c(cc(oc1=O)C(=O)[O-])CC(C(=O)[O-])[NH3+]
Canonical_SMILES	O=c1cc(C[C@@H](C(=O)O)[NH3+])cc(o1)C(=O)O
InChI	1/C9H9NO6/c10-5(8(12)13)1-4-2-6(9(14)15)16-7(11)3-4/h2-3,5H,1,10H2,(H,12,13)(H,14,15)/p-1/fC9H8NO6/h10H/q-1
InChI_3D	1S/C9H9NO6/c10-5(8(12)13)1-4-2-6(9(14)15)16-7(11)3-4/h2-3,5H,1,10H2,(H,12,13)(H,14,15)/p+1/t5-/m0/s1
AuxInfo	1/1/N:8,2,1,3,9,4,5,7,6,10,11,13,16,12,15,14/E:(12,13)(14,15)/F:m/E:m/rA:24cCCCCCCCCCN+OOOOO-O-HHHHHHHH/rB:;d1s2;d2;s1;s4;;s3;s7s8;s9;d5;d6;d7;s4s5;s6;s7;s1;s2;s8;s8;s9;s10;s10;s10;/rC:-.8675,.4975,0;.8675,.4975,0;;.8675,1.5027,0;-.8675,1.5027,0;1.735,2.0001,0;1,-2,0;0,-1,0;0,-2,0;-1,-2,0;-1.735,2.0001,0;2.5995,1.4976,0;1.5,-2.866,0;0,2.0104,0;1.7379,3.0001,0;1.5,-1.134,0;-1.3001,.2469,0;1.3001,.2469,0;.5,-1,0;-.5,-1,0;0,-2.5,0;-1,-2.5,0;-1,-1.5,0;-1.5,-2,0;
Duplicates	ChEBI9274_s0_p7;ChEBI177665_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/ChEBI9274_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/ChEBI9274_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/ChEBI9274_s0_p7.sdf