CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI10965 (4787)

Formula C₇H₇NO₄

MW 169.14

InChIKey CXMBCXQHOXUCEO-RWFVCLJDNA-L

Entry_Date 2023-11-01

Net_Charge -2

Number_Atoms 21

Number_Heavy_Atoms 12

Number_Rings 1

Number_Bonds 21

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 5

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -2.35

logP -0.4153

PSA 86.96

MR 44.2036

ABS 0.56

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -161.01831

PM7_Total_Energy_ev -2322.52573

PM7_Electronic_Energy_ev -11037.75936

PM7_Dipole_Debye 11.0306

PM7_Point_Group C1

PM7_HOMO_Energy_ev -1.731

PM7_LUMO_Energy_ev 7.908

PM7_COSMO_Area_square_ang 186.42

PM7_COSMO_Volue_cubic_ang 187.48

PM7_Electron_Affinity_ev -7.908

PM7_Ionization_Energy_ev 1.731

PM7_Energy_Gap_ev 9.639

PM7_Global_Hardness_ev 4.8195

PM7_Global_Softness_ev 0.20749040356883494

PM7_Chemical_Potential_ev 3.0885

PM7_Electronigativity_ev -3.0885

PM7_Back_Donation_Energy_ev -1.204875

PM7_Electrophilicity_ev 0.9896080765639589

OPENEYE_Name (2~{R})-2,3,4,5-tetrahydropyridine-2,6-dicarboxylate

SMILES C1(=NC(CCC1)C(=O)[O-])C(=O)[O-]

Canonical_SMILES OC(=O)[C@H]1CCCC(=N1)C(=O)O

InChI 1/C7H9NO4/c9-6(10)4-2-1-3-5(8-4)7(11)12/h4H,1-3H2,(H,9,10)(H,11,12)/p-2/fC7H7NO4/q-2

InChI_3D 1S/C7H9NO4/c9-6(10)4-2-1-3-5(8-4)7(11)12/h4H,1-3H2,(H,9,10)(H,11,12)/t4-/m1/s1

AuxInfo 1/1/N:5,6,4,7,1,3,2,8,10,12,9,11/E:(9,10)(11,12)/F:m/E:m/rA:19cCCCCCCCNO-O-OOHHHHHHH/rB:s1;;s1;s4;s5;s3s6;d1s7;s2;s3;d2;d3;s4;s4;s5;s5;s6;s6;s7;/rC:-.8675,1.5027,0;-1.735,2.0001,0;1.2132,2.441,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;0,2.0104,0;-2.5995,1.4976,0;.5734,3.2096,0;-1.7379,3.0001,0;2.1987,2.6108,0;-1.0376,.0273,0;-1.36,.5838,0;.321,-.3833,0;-.321,-.3833,0;1.36,.5838,0;1.0376,.0273,0;1.3597,1.4149,0;

Duplicates ChEBI10965;ChEBI11408_s0;ChEBI16845

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010750-0000010999/ChEBI10965.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010750-0000010999/ChEBI10965.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010750-0000010999/ChEBI10965.sdf

Formula	C₇H₇NO₄
MW	169.14
InChIKey	CXMBCXQHOXUCEO-RWFVCLJDNA-L
Entry_Date	2023-11-01
Net_Charge	-2
Number_Atoms	21
Number_Heavy_Atoms	12
Number_Rings	1
Number_Bonds	21
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	5
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-2.35
logP	-0.4153
PSA	86.96
MR	44.2036
ABS	0.56
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-161.01831
PM7_Total_Energy_ev	-2322.52573
PM7_Electronic_Energy_ev	-11037.75936
PM7_Dipole_Debye	11.0306
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-1.731
PM7_LUMO_Energy_ev	7.908
PM7_COSMO_Area_square_ang	186.42
PM7_COSMO_Volue_cubic_ang	187.48
PM7_Electron_Affinity_ev	-7.908
PM7_Ionization_Energy_ev	1.731
PM7_Energy_Gap_ev	9.639
PM7_Global_Hardness_ev	4.8195
PM7_Global_Softness_ev	0.20749040356883494
PM7_Chemical_Potential_ev	3.0885
PM7_Electronigativity_ev	-3.0885
PM7_Back_Donation_Energy_ev	-1.204875
PM7_Electrophilicity_ev	0.9896080765639589
OPENEYE_Name	(2~{R})-2,3,4,5-tetrahydropyridine-2,6-dicarboxylate
SMILES	C1(=NC(CCC1)C(=O)[O-])C(=O)[O-]
Canonical_SMILES	OC(=O)[C@H]1CCCC(=N1)C(=O)O
InChI	1/C7H9NO4/c9-6(10)4-2-1-3-5(8-4)7(11)12/h4H,1-3H2,(H,9,10)(H,11,12)/p-2/fC7H7NO4/q-2
InChI_3D	1S/C7H9NO4/c9-6(10)4-2-1-3-5(8-4)7(11)12/h4H,1-3H2,(H,9,10)(H,11,12)/t4-/m1/s1
AuxInfo	1/1/N:5,6,4,7,1,3,2,8,10,12,9,11/E:(9,10)(11,12)/F:m/E:m/rA:19cCCCCCCCNO-O-OOHHHHHHH/rB:s1;;s1;s4;s5;s3s6;d1s7;s2;s3;d2;d3;s4;s4;s5;s5;s6;s6;s7;/rC:-.8675,1.5027,0;-1.735,2.0001,0;1.2132,2.441,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;0,2.0104,0;-2.5995,1.4976,0;.5734,3.2096,0;-1.7379,3.0001,0;2.1987,2.6108,0;-1.0376,.0273,0;-1.36,.5838,0;.321,-.3833,0;-.321,-.3833,0;1.36,.5838,0;1.0376,.0273,0;1.3597,1.4149,0;
Duplicates	ChEBI10965;ChEBI11408_s0;ChEBI16845
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010750-0000010999/ChEBI10965.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010750-0000010999/ChEBI10965.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010750-0000010999/ChEBI10965.sdf