CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194020 (107360)

Formula C₉H₁₁NO₄

MW 197.19

InChIKey QFZUAQLFOODZQP-HTXNPGJMNA-L

Entry_Date 2023-11-01

Net_Charge -2

Number_Atoms 27

Number_Heavy_Atoms 14

Number_Rings 1

Number_Bonds 27

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 -1.44

logP 0.2208

PSA 86.96

MR 53.5576

ABS 0.56

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -174.22281

PM7_Total_Energy_ev -2622.54661

PM7_Electronic_Energy_ev -14589.34499

PM7_Dipole_Debye 14.28127

PM7_Point_Group C1

PM7_HOMO_Energy_ev -1.742

PM7_LUMO_Energy_ev 8.059

PM7_COSMO_Area_square_ang 213.36

PM7_COSMO_Volue_cubic_ang 233.32

PM7_Electron_Affinity_ev -8.059

PM7_Ionization_Energy_ev 1.742

PM7_Energy_Gap_ev 9.801

PM7_Global_Hardness_ev 4.9005

PM7_Global_Softness_ev 0.2040608101214162

PM7_Chemical_Potential_ev 3.1585

PM7_Electronigativity_ev -3.1585

PM7_Back_Donation_Energy_ev -1.225125

PM7_Electrophilicity_ev 1.0178677941026426

OPENEYE_Name (2~{S})-5,5-dimethyl-3,4-dihydro-2~{H}-pyridine-2,6-dicarboxylate

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

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

InChI 1/C9H13NO4/c1-9(2)4-3-5(7(11)12)10-6(9)8(13)14/h5H,3-4H2,1-2H3,(H,11,12)(H,13,14)/p-2/fC9H11NO4/q-2

InChI_3D 1S/C9H13NO4/c1-9(2)4-3-5(7(11)12)10-6(9)8(13)14/h5H,3-4H2,1-2H3,(H,11,12)(H,13,14)/t5-/m0/s1

AuxInfo 1/1/N:8,9,4,5,6,1,3,2,7,10,12,14,11,13/E:(1,2)(11,12)(13,14)/F:m/E:m/rA:25cCCCCCCCCCNO-O-OOHHHHHHHHHHH/rB:s1;;;s4;s3s4;s1s5;s7;s7;d1s6;s2;s3;d2;d3;s4;s4;s5;s5;s6;s8;s8;s8;s9;s9;s9;/rC:-.8675,1.5027,0;-2.3856,2.3732,0;1.2132,2.441,0;.8675,.4975,0;;.8675,1.5027,0;-.8675,.4975,0;-1.4629,-1.1481,0;-1.8525,.6702,0;0,2.0104,0;-3.2502,1.8707,0;.5734,3.2096,0;-2.3886,3.3732,0;2.1987,2.6108,0;1.36,.5838,0;1.0376,.0273,0;.321,-.3833,0;-.321,-.3833,0;1.3597,1.4149,0;-.9927,-1.3182,0;-1.933,-.978,0;-1.633,-1.6183,0;-1.9388,.1777,0;-1.7661,1.1627,0;-2.345,.7565,0;

Duplicates ChEBI194020

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194020.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194020.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194020.sdf

Formula	C₉H₁₁NO₄
MW	197.19
InChIKey	QFZUAQLFOODZQP-HTXNPGJMNA-L
Entry_Date	2023-11-01
Net_Charge	-2
Number_Atoms	27
Number_Heavy_Atoms	14
Number_Rings	1
Number_Bonds	27
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	-1.44
logP	0.2208
PSA	86.96
MR	53.5576
ABS	0.56
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-174.22281
PM7_Total_Energy_ev	-2622.54661
PM7_Electronic_Energy_ev	-14589.34499
PM7_Dipole_Debye	14.28127
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-1.742
PM7_LUMO_Energy_ev	8.059
PM7_COSMO_Area_square_ang	213.36
PM7_COSMO_Volue_cubic_ang	233.32
PM7_Electron_Affinity_ev	-8.059
PM7_Ionization_Energy_ev	1.742
PM7_Energy_Gap_ev	9.801
PM7_Global_Hardness_ev	4.9005
PM7_Global_Softness_ev	0.2040608101214162
PM7_Chemical_Potential_ev	3.1585
PM7_Electronigativity_ev	-3.1585
PM7_Back_Donation_Energy_ev	-1.225125
PM7_Electrophilicity_ev	1.0178677941026426
OPENEYE_Name	(2~{S})-5,5-dimethyl-3,4-dihydro-2~{H}-pyridine-2,6-dicarboxylate
SMILES	C1(=NC(CCC1(C)C)C(=O)[O-])C(=O)[O-]
Canonical_SMILES	OC(=O)[C@@H]1CCC(C(=N1)C(=O)O)(C)C
InChI	1/C9H13NO4/c1-9(2)4-3-5(7(11)12)10-6(9)8(13)14/h5H,3-4H2,1-2H3,(H,11,12)(H,13,14)/p-2/fC9H11NO4/q-2
InChI_3D	1S/C9H13NO4/c1-9(2)4-3-5(7(11)12)10-6(9)8(13)14/h5H,3-4H2,1-2H3,(H,11,12)(H,13,14)/t5-/m0/s1
AuxInfo	1/1/N:8,9,4,5,6,1,3,2,7,10,12,14,11,13/E:(1,2)(11,12)(13,14)/F:m/E:m/rA:25cCCCCCCCCCNO-O-OOHHHHHHHHHHH/rB:s1;;;s4;s3s4;s1s5;s7;s7;d1s6;s2;s3;d2;d3;s4;s4;s5;s5;s6;s8;s8;s8;s9;s9;s9;/rC:-.8675,1.5027,0;-2.3856,2.3732,0;1.2132,2.441,0;.8675,.4975,0;;.8675,1.5027,0;-.8675,.4975,0;-1.4629,-1.1481,0;-1.8525,.6702,0;0,2.0104,0;-3.2502,1.8707,0;.5734,3.2096,0;-2.3886,3.3732,0;2.1987,2.6108,0;1.36,.5838,0;1.0376,.0273,0;.321,-.3833,0;-.321,-.3833,0;1.3597,1.4149,0;-.9927,-1.3182,0;-1.933,-.978,0;-1.633,-1.6183,0;-1.9388,.1777,0;-1.7661,1.1627,0;-2.345,.7565,0;
Duplicates	ChEBI194020
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194020.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194020.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194000-0000194249/ChEBI194020.sdf