CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI30620 (8901)

Formula C₇H₅NO₄

MW 167.12

InChIKey UWOCFOFVIBZJGH-DWWUDADJNA-L

Entry_Date 2023-11-01

Net_Charge -2

Number_Atoms 19

Number_Heavy_Atoms 12

Number_Rings 1

Number_Bonds 19

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 -2.6

logP -0.6393

PSA 86.96

MR 43.7296

ABS 0.56

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -135.69001

PM7_Total_Energy_ev -2294.77557

PM7_Electronic_Energy_ev -10456.58017

PM7_Dipole_Debye 10.07769

PM7_Point_Group C1

PM7_HOMO_Energy_ev -1.882

PM7_LUMO_Energy_ev 6.572

PM7_COSMO_Area_square_ang 182.72

PM7_COSMO_Volue_cubic_ang 182.25

PM7_Electron_Affinity_ev -6.572

PM7_Ionization_Energy_ev 1.882

PM7_Energy_Gap_ev 8.454

PM7_Global_Hardness_ev 4.227

PM7_Global_Softness_ev 0.2365744026496333

PM7_Chemical_Potential_ev 2.345

PM7_Electronigativity_ev -2.345

PM7_Back_Donation_Energy_ev -1.05675

PM7_Electrophilicity_ev 0.6504642772652

OPENEYE_Name (2~{S})-2,3-dihydropyridine-2,6-dicarboxylate

SMILES C1=CCC(N=C1C(=O)[O-])C(=O)[O-]

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

InChI 1/C7H7NO4/c9-6(10)4-2-1-3-5(8-4)7(11)12/h1-2,5H,3H2,(H,9,10)(H,11,12)/p-2/fC7H5NO4/q-2

InChI_3D 1S/C7H7NO4/c9-6(10)4-2-1-3-5(8-4)7(11)12/h1-2,5H,3H2,(H,9,10)(H,11,12)/t5-/m0/s1

AuxInfo 1/1/N:2,1,6,3,7,4,5,8,9,11,10,12/E:(9,10)(11,12)/F:m/E:m/rA:17cCCCCCCCNO-O-OOHHHHH/rB:d1;s1;s3;;s2;s5s6;d3s7;s4;s5;d4;d5;s1;s2;s6;s6;s7;/rC:-.8675,.4975,0;;-.8675,1.5027,0;-1.735,2.0001,0;1.2132,2.441,0;.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;-1.3001,.2469,0;0,-.5,0;1.36,.5838,0;1.0376,.0273,0;1.3597,1.4149,0;

Duplicates ChEBI30620

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030500-0000030749/ChEBI30620.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030500-0000030749/ChEBI30620.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030500-0000030749/ChEBI30620.sdf

Formula	C₇H₅NO₄
MW	167.12
InChIKey	UWOCFOFVIBZJGH-DWWUDADJNA-L
Entry_Date	2023-11-01
Net_Charge	-2
Number_Atoms	19
Number_Heavy_Atoms	12
Number_Rings	1
Number_Bonds	19
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	-2.6
logP	-0.6393
PSA	86.96
MR	43.7296
ABS	0.56
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-135.69001
PM7_Total_Energy_ev	-2294.77557
PM7_Electronic_Energy_ev	-10456.58017
PM7_Dipole_Debye	10.07769
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-1.882
PM7_LUMO_Energy_ev	6.572
PM7_COSMO_Area_square_ang	182.72
PM7_COSMO_Volue_cubic_ang	182.25
PM7_Electron_Affinity_ev	-6.572
PM7_Ionization_Energy_ev	1.882
PM7_Energy_Gap_ev	8.454
PM7_Global_Hardness_ev	4.227
PM7_Global_Softness_ev	0.2365744026496333
PM7_Chemical_Potential_ev	2.345
PM7_Electronigativity_ev	-2.345
PM7_Back_Donation_Energy_ev	-1.05675
PM7_Electrophilicity_ev	0.6504642772652
OPENEYE_Name	(2~{S})-2,3-dihydropyridine-2,6-dicarboxylate
SMILES	C1=CCC(N=C1C(=O)[O-])C(=O)[O-]
Canonical_SMILES	OC(=O)[C@@H]1CC=CC(=N1)C(=O)O
InChI	1/C7H7NO4/c9-6(10)4-2-1-3-5(8-4)7(11)12/h1-2,5H,3H2,(H,9,10)(H,11,12)/p-2/fC7H5NO4/q-2
InChI_3D	1S/C7H7NO4/c9-6(10)4-2-1-3-5(8-4)7(11)12/h1-2,5H,3H2,(H,9,10)(H,11,12)/t5-/m0/s1
AuxInfo	1/1/N:2,1,6,3,7,4,5,8,9,11,10,12/E:(9,10)(11,12)/F:m/E:m/rA:17cCCCCCCCNO-O-OOHHHHH/rB:d1;s1;s3;;s2;s5s6;d3s7;s4;s5;d4;d5;s1;s2;s6;s6;s7;/rC:-.8675,.4975,0;;-.8675,1.5027,0;-1.735,2.0001,0;1.2132,2.441,0;.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;-1.3001,.2469,0;0,-.5,0;1.36,.5838,0;1.0376,.0273,0;1.3597,1.4149,0;
Duplicates	ChEBI30620
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030500-0000030749/ChEBI30620.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030500-0000030749/ChEBI30620.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030500-0000030749/ChEBI30620.sdf