CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI9275_s0_p7 (4203)

Formula C₉H₈NO₆

MW 226.17

InChIKey GHFJNBYZGVNAOV-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 -248.49531

PM7_Total_Energy_ev -3172.74389

PM7_Electronic_Energy_ev -17108.28367

PM7_Dipole_Debye 5.85242

PM7_Point_Group C1

PM7_HOMO_Energy_ev -6.242

PM7_LUMO_Energy_ev 1.74

PM7_COSMO_Area_square_ang 227.41

PM7_COSMO_Volue_cubic_ang 239.32

PM7_Electron_Affinity_ev -1.74

PM7_Ionization_Energy_ev 6.242

PM7_Energy_Gap_ev 7.982

PM7_Global_Hardness_ev 3.991

PM7_Global_Softness_ev 0.2505637684790779

PM7_Chemical_Potential_ev -2.251

PM7_Electronigativity_ev 2.251

PM7_Back_Donation_Energy_ev -0.99775

PM7_Electrophilicity_ev 0.6348034327236282

OPENEYE_Name 5-[(2~{S})-2-azaniumyl-2-carboxylato-ethyl]-6-oxo-pyran-2-carboxylate

SMILES c1cc(oc(=O)c1CC(C(=O)[O-])[NH3+])C(=O)[O-]

Canonical_SMILES [NH3+][C@H](C(=O)O)Cc1ccc(oc1=O)C(=O)O

InChI 1/C9H9NO6/c10-5(7(11)12)3-4-1-2-6(8(13)14)16-9(4)15/h1-2,5H,3,10H2,(H,11,12)(H,13,14)/p-1/fC9H8NO6/h10H/q-1

InChI_3D 1S/C9H9NO6/c10-5(7(11)12)3-4-1-2-6(8(13)14)16-9(4)15/h1-2,5H,3,10H2,(H,11,12)(H,13,14)/p+1/t5-/m0/s1

AuxInfo 1/1/N:1,2,8,3,9,4,7,6,5,10,13,16,12,15,11,14/E:(11,12)(13,14)/F:m/E:m/rA:24cCCCCCCCCCN+OOOOO-O-HHHHHHHH/rB:s1;d1;d2;s3;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;2.0968,-1.3703,0;1.7328,-.0038,0;2.5981,-.505,0;3.4634,-1.0063,0;1.735,2.0001,0;-1.7379,3.0001,0;1.0968,-1.3689,0;0,2.0104,0;-2.5995,1.4976,0;2.5956,-2.2371,0;0,-.5,0;-1.3001,.2469,0;1.9834,.4289,0;1.4822,-.4364,0;2.8487,-.0724,0;3.714,-.5736,0;3.2128,-1.4389,0;3.896,-1.2569,0;

Duplicates ChEBI9275_s0_p7;ChEBI181950_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/ChEBI9275_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/ChEBI9275_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/ChEBI9275_s0_p7.sdf

Formula	C₉H₈NO₆
MW	226.17
InChIKey	GHFJNBYZGVNAOV-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	-248.49531
PM7_Total_Energy_ev	-3172.74389
PM7_Electronic_Energy_ev	-17108.28367
PM7_Dipole_Debye	5.85242
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-6.242
PM7_LUMO_Energy_ev	1.74
PM7_COSMO_Area_square_ang	227.41
PM7_COSMO_Volue_cubic_ang	239.32
PM7_Electron_Affinity_ev	-1.74
PM7_Ionization_Energy_ev	6.242
PM7_Energy_Gap_ev	7.982
PM7_Global_Hardness_ev	3.991
PM7_Global_Softness_ev	0.2505637684790779
PM7_Chemical_Potential_ev	-2.251
PM7_Electronigativity_ev	2.251
PM7_Back_Donation_Energy_ev	-0.99775
PM7_Electrophilicity_ev	0.6348034327236282
OPENEYE_Name	5-[(2~{S})-2-azaniumyl-2-carboxylato-ethyl]-6-oxo-pyran-2-carboxylate
SMILES	c1cc(oc(=O)c1CC(C(=O)[O-])[NH3+])C(=O)[O-]
Canonical_SMILES	[NH3+][C@H](C(=O)O)Cc1ccc(oc1=O)C(=O)O
InChI	1/C9H9NO6/c10-5(7(11)12)3-4-1-2-6(8(13)14)16-9(4)15/h1-2,5H,3,10H2,(H,11,12)(H,13,14)/p-1/fC9H8NO6/h10H/q-1
InChI_3D	1S/C9H9NO6/c10-5(7(11)12)3-4-1-2-6(8(13)14)16-9(4)15/h1-2,5H,3,10H2,(H,11,12)(H,13,14)/p+1/t5-/m0/s1
AuxInfo	1/1/N:1,2,8,3,9,4,7,6,5,10,13,16,12,15,11,14/E:(11,12)(13,14)/F:m/E:m/rA:24cCCCCCCCCCN+OOOOO-O-HHHHHHHH/rB:s1;d1;d2;s3;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;2.0968,-1.3703,0;1.7328,-.0038,0;2.5981,-.505,0;3.4634,-1.0063,0;1.735,2.0001,0;-1.7379,3.0001,0;1.0968,-1.3689,0;0,2.0104,0;-2.5995,1.4976,0;2.5956,-2.2371,0;0,-.5,0;-1.3001,.2469,0;1.9834,.4289,0;1.4822,-.4364,0;2.8487,-.0724,0;3.714,-.5736,0;3.2128,-1.4389,0;3.896,-1.2569,0;
Duplicates	ChEBI9275_s0_p7;ChEBI181950_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/ChEBI9275_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/ChEBI9275_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009250-0000009499/ChEBI9275_s0_p7.sdf