CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI29514_p7_t0 (8696)

Formula C₇H₉NO₄

MW 171.15

InChIKey NTKDYXWKDJOXSZ-FZOZFQFYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 22

Number_Heavy_Atoms 12

Number_Rings 1

Number_Bonds 22

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 5

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -1.87

logP -2.0584

PSA 102.24

MR 40.2737

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -100.12717

PM7_Total_Energy_ev -2346.50308

PM7_Electronic_Energy_ev -11745.40801

PM7_Dipole_Debye 20.45719

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.363

PM7_LUMO_Energy_ev -1.262

PM7_COSMO_Area_square_ang 185.08

PM7_COSMO_Volue_cubic_ang 190.05

PM7_Electron_Affinity_ev 1.262

PM7_Ionization_Energy_ev 8.363

PM7_Energy_Gap_ev 7.101

PM7_Global_Hardness_ev 3.5505

PM7_Global_Softness_ev 0.2816504717645402

PM7_Chemical_Potential_ev -4.8125

PM7_Electronigativity_ev 4.8125

PM7_Back_Donation_Energy_ev -0.887625

PM7_Electrophilicity_ev 3.261534466976482

OPENEYE_Name (4~{S},5~{R})-5-azaniumyl-4-hydroxy-3-oxo-cyclohexene-1-carboxylate

SMILES C1=C(CC(C(C1=O)O)[NH3+])C(=O)[O-]

Canonical_SMILES O=C1C=C(C[C@H]([C@@H]1O)[NH3+])C(=O)O

InChI 1/C7H9NO4/c8-4-1-3(7(11)12)2-5(9)6(4)10/h2,4,6,10H,1,8H2,(H,11,12)/f/h8H

InChI_3D 1S/C7H9NO4/c8-4-1-3(7(11)12)2-5(9)6(4)10/h2,4,6,10H,1,8H2,(H,11,12)/p+1/t4-,6+/m1/s1

AuxInfo 1/1/N:5,1,2,7,3,6,4,8,9,12,10,11/E:(11,12)/F:m/E:m/rA:21cCCCCCCCN+OOO-OHHHHHHHHH/rB:d1;s1;s2;s2;s3;s5s6;s7;d3;d4;s4;s6;s1;s5;s5;s6;s7;s8;s8;s12;s8;/rC:;-.8675,.4975,0;.8675,.4975,0;-1.7328,-.0038,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-1.1275,3.3488,0;1.7328,-.0038,0;-2.5995,.495,0;-1.7313,-1.0038,0;1.4725,3.1448,0;0,-.5,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.3597,1.4149,0;.3221,2.3928,0;-.7451,3.6709,0;-1.5099,3.0266,0;1.9652,3.2297,0;-1.4497,3.7312,0;

Duplicates ChEBI29514_p7_t0;ChEBI71963_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29514_p7_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29514_p7_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29514_p7_t0.sdf

Formula	C₇H₉NO₄
MW	171.15
InChIKey	NTKDYXWKDJOXSZ-FZOZFQFYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	22
Number_Heavy_Atoms	12
Number_Rings	1
Number_Bonds	22
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	5
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-1.87
logP	-2.0584
PSA	102.24
MR	40.2737
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-100.12717
PM7_Total_Energy_ev	-2346.50308
PM7_Electronic_Energy_ev	-11745.40801
PM7_Dipole_Debye	20.45719
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.363
PM7_LUMO_Energy_ev	-1.262
PM7_COSMO_Area_square_ang	185.08
PM7_COSMO_Volue_cubic_ang	190.05
PM7_Electron_Affinity_ev	1.262
PM7_Ionization_Energy_ev	8.363
PM7_Energy_Gap_ev	7.101
PM7_Global_Hardness_ev	3.5505
PM7_Global_Softness_ev	0.2816504717645402
PM7_Chemical_Potential_ev	-4.8125
PM7_Electronigativity_ev	4.8125
PM7_Back_Donation_Energy_ev	-0.887625
PM7_Electrophilicity_ev	3.261534466976482
OPENEYE_Name	(4~{S},5~{R})-5-azaniumyl-4-hydroxy-3-oxo-cyclohexene-1-carboxylate
SMILES	C1=C(CC(C(C1=O)O)[NH3+])C(=O)[O-]
Canonical_SMILES	O=C1C=C(C[C@H]([C@@H]1O)[NH3+])C(=O)O
InChI	1/C7H9NO4/c8-4-1-3(7(11)12)2-5(9)6(4)10/h2,4,6,10H,1,8H2,(H,11,12)/f/h8H
InChI_3D	1S/C7H9NO4/c8-4-1-3(7(11)12)2-5(9)6(4)10/h2,4,6,10H,1,8H2,(H,11,12)/p+1/t4-,6+/m1/s1
AuxInfo	1/1/N:5,1,2,7,3,6,4,8,9,12,10,11/E:(11,12)/F:m/E:m/rA:21cCCCCCCCN+OOO-OHHHHHHHHH/rB:d1;s1;s2;s2;s3;s5s6;s7;d3;d4;s4;s6;s1;s5;s5;s6;s7;s8;s8;s12;s8;/rC:;-.8675,.4975,0;.8675,.4975,0;-1.7328,-.0038,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-1.1275,3.3488,0;1.7328,-.0038,0;-2.5995,.495,0;-1.7313,-1.0038,0;1.4725,3.1448,0;0,-.5,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.3597,1.4149,0;.3221,2.3928,0;-.7451,3.6709,0;-1.5099,3.0266,0;1.9652,3.2297,0;-1.4497,3.7312,0;
Duplicates	ChEBI29514_p7_t0;ChEBI71963_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29514_p7_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29514_p7_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29514_p7_t0.sdf