CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192679 (106249)

Formula C₉H₁₄N₂O₄

MW 214.22

InChIKey IVKMLPKBZQTAMQ-WYCIUFAENA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 15

Number_Rings 0

Number_Bonds 28

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 6

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -0.15

logP 1.26888

PSA 99.42

MR 51.4115

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -168.45876

PM7_Total_Energy_ev -2848.8402

PM7_Electronic_Energy_ev -16624.21578

PM7_Dipole_Debye 2.8272

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.446

PM7_LUMO_Energy_ev -0.031

PM7_COSMO_Area_square_ang 247.64

PM7_COSMO_Volue_cubic_ang 263.44

PM7_Electron_Affinity_ev 0.031

PM7_Ionization_Energy_ev 10.446

PM7_Energy_Gap_ev 10.415

PM7_Global_Hardness_ev 5.2075

PM7_Global_Softness_ev 0.19203072491598655

PM7_Chemical_Potential_ev -5.2385

PM7_Electronigativity_ev 5.2385

PM7_Back_Donation_Energy_ev -1.301875

PM7_Electrophilicity_ev 2.6348422707633223

OPENEYE_Name (2~{S})-2-(~{tert}-butoxycarbonylamino)-3-cyano-propanoic acid

SMILES C(#N)CC(C(=O)O)NC(=O)OC(C)(C)C

Canonical_SMILES N#CC[C@@H](C(=O)O)NC(=O)OC(C)(C)C

InChI 1/C9H14N2O4/c1-9(2,3)15-8(14)11-6(4-5-10)7(12)13/h6H,4H2,1-3H3,(H,11,14)(H,12,13)/f/h11-12H

InChI_3D 1S/C9H14N2O4/c1-9(2,3)15-8(14)11-6(4-5-10)7(12)13/h6H,4H2,1-3H3,(H,11,14)(H,12,13)/t6-/m0/s1

AuxInfo 1/1/N:4,5,6,7,1,8,2,3,9,10,11,12,14,13,15/E:(1,2,3)(12,13)/F:4,5,6,7,1,8,2,3,9,10,11,14,12,13,15/E:(1,2,3)/rA:29cCCCCCCCCCNNOOOOHHHHHHHHHHHHHH/rB:;;;;;s1;s2s7;s4s5s6;t1;s3s8;d2;d3;s2;s3s9;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s8;s11;s14;/rC:;3,0,0;1.134,-1.5,0;-.5981,-3.5,0;-.2321,-2.134,0;.7679,-3.866,0;1,0,0;2,0,0;.2679,-3,0;-1,0,0;2,-1,0;3.5,-.866,0;.2679,-1,0;3.5,.866,0;1.134,-2.5,0;-.3481,-3.933,0;-.8481,-3.067,0;-1.0311,-3.75,0;.201,-1.884,0;-.6651,-2.384,0;-.4821,-1.701,0;.3349,-4.116,0;1.201,-3.616,0;1.0179,-4.299,0;1,.5,0;1,-.5,0;2,.5,0;2.433,-1.25,0;4,.866,0;

Duplicates ChEBI192679

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192679.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192679.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192679.sdf

Formula	C₉H₁₄N₂O₄
MW	214.22
InChIKey	IVKMLPKBZQTAMQ-WYCIUFAENA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	15
Number_Rings	0
Number_Bonds	28
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	6
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-0.15
logP	1.26888
PSA	99.42
MR	51.4115
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-168.45876
PM7_Total_Energy_ev	-2848.8402
PM7_Electronic_Energy_ev	-16624.21578
PM7_Dipole_Debye	2.8272
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.446
PM7_LUMO_Energy_ev	-0.031
PM7_COSMO_Area_square_ang	247.64
PM7_COSMO_Volue_cubic_ang	263.44
PM7_Electron_Affinity_ev	0.031
PM7_Ionization_Energy_ev	10.446
PM7_Energy_Gap_ev	10.415
PM7_Global_Hardness_ev	5.2075
PM7_Global_Softness_ev	0.19203072491598655
PM7_Chemical_Potential_ev	-5.2385
PM7_Electronigativity_ev	5.2385
PM7_Back_Donation_Energy_ev	-1.301875
PM7_Electrophilicity_ev	2.6348422707633223
OPENEYE_Name	(2~{S})-2-(~{tert}-butoxycarbonylamino)-3-cyano-propanoic acid
SMILES	C(#N)CC(C(=O)O)NC(=O)OC(C)(C)C
Canonical_SMILES	N#CC[C@@H](C(=O)O)NC(=O)OC(C)(C)C
InChI	1/C9H14N2O4/c1-9(2,3)15-8(14)11-6(4-5-10)7(12)13/h6H,4H2,1-3H3,(H,11,14)(H,12,13)/f/h11-12H
InChI_3D	1S/C9H14N2O4/c1-9(2,3)15-8(14)11-6(4-5-10)7(12)13/h6H,4H2,1-3H3,(H,11,14)(H,12,13)/t6-/m0/s1
AuxInfo	1/1/N:4,5,6,7,1,8,2,3,9,10,11,12,14,13,15/E:(1,2,3)(12,13)/F:4,5,6,7,1,8,2,3,9,10,11,14,12,13,15/E:(1,2,3)/rA:29cCCCCCCCCCNNOOOOHHHHHHHHHHHHHH/rB:;;;;;s1;s2s7;s4s5s6;t1;s3s8;d2;d3;s2;s3s9;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s8;s11;s14;/rC:;3,0,0;1.134,-1.5,0;-.5981,-3.5,0;-.2321,-2.134,0;.7679,-3.866,0;1,0,0;2,0,0;.2679,-3,0;-1,0,0;2,-1,0;3.5,-.866,0;.2679,-1,0;3.5,.866,0;1.134,-2.5,0;-.3481,-3.933,0;-.8481,-3.067,0;-1.0311,-3.75,0;.201,-1.884,0;-.6651,-2.384,0;-.4821,-1.701,0;.3349,-4.116,0;1.201,-3.616,0;1.0179,-4.299,0;1,.5,0;1,-.5,0;2,.5,0;2.433,-1.25,0;4,.866,0;
Duplicates	ChEBI192679
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192679.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192679.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192679.sdf