CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188534_s0_p7 (102839)

Formula C₆H₁₃N₂O₂

MW 145.18

InChIKey XDEFUBWPXAOAME-RKXOQTQWNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 24

Number_Heavy_Atoms 10

Number_Rings 0

Number_Bonds 23

Rotat_Bonds 5

Unbranched_Chain 5

Chiral_Centers 1

ONatoms 4

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -3.25

logP -2.1303

PSA 92.58

MR 40.184

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 79.38303

PM7_Total_Energy_ev -1868.44807

PM7_Electronic_Energy_ev -9722.25842

PM7_Dipole_Debye 4.23134

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.568

PM7_LUMO_Energy_ev -3.689

PM7_COSMO_Area_square_ang 177.79

PM7_COSMO_Volue_cubic_ang 182.26

PM7_Electron_Affinity_ev 3.689

PM7_Ionization_Energy_ev 13.568

PM7_Energy_Gap_ev 9.879

PM7_Global_Hardness_ev 4.9395

PM7_Global_Softness_ev 0.20244964065188784

PM7_Chemical_Potential_ev -8.6285

PM7_Electronigativity_ev 8.6285

PM7_Back_Donation_Energy_ev -1.234875

PM7_Electrophilicity_ev 7.5362903380909

OPENEYE_Name (~{E},2~{S})-2,6-bis(azaniumyl)hex-4-enoate

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

Canonical_SMILES OC(=O)[C@@H]([NH3+])C/C=C/C[NH3+]

InChI 1/C6H12N2O2/c7-4-2-1-3-5(8)6(9)10/h1-2,5H,3-4,7-8H2,(H,9,10)/p+1/fC6H13N2O2/h7-8H/q+1

InChI_3D 1S/C6H12N2O2/c7-4-2-1-3-5(8)6(9)10/h1-2,5H,3-4,7-8H2,(H,9,10)/p+2/b2-1+/t5-/m0/s1

AuxInfo 1/1/N:1,2,4,5,6,3,7,8,9,10/E:(9,10)/F:m/E:m/rA:23cCCCCCCN+N+OO-HHHHHHHHHHHHH/rB:w1;;s1;s2;s3s4;s5;s6;d3;s3;s1;s2;s4;s4;s5;s5;s6;s7;s7;s8;s8;s7;s8;/rC:;-.5,-.866,0;-1.866,1.2321,0;-.5,.866,0;0,-1.7321,0;-1,1.7321,0;.5,-2.5981,0;-1.5,2.5981,0;-1.866,.2321,0;-2.7321,1.7321,0;.5,0,0;-1,-.866,0;-.067,1.116,0;-.933,.616,0;-.433,-1.9821,0;.433,-1.4821,0;-.567,1.9821,0;.067,-2.8481,0;.933,-2.3481,0;-1.067,2.8481,0;-1.933,2.3481,0;.75,-3.0311,0;-1.75,3.0311,0;

Duplicates ChEBI188534_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188534_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188534_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188534_s0_p7.sdf

Formula	C₆H₁₃N₂O₂
MW	145.18
InChIKey	XDEFUBWPXAOAME-RKXOQTQWNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	24
Number_Heavy_Atoms	10
Number_Rings	0
Number_Bonds	23
Rotat_Bonds	5
Unbranched_Chain	5
Chiral_Centers	1
ONatoms	4
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-3.25
logP	-2.1303
PSA	92.58
MR	40.184
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	79.38303
PM7_Total_Energy_ev	-1868.44807
PM7_Electronic_Energy_ev	-9722.25842
PM7_Dipole_Debye	4.23134
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.568
PM7_LUMO_Energy_ev	-3.689
PM7_COSMO_Area_square_ang	177.79
PM7_COSMO_Volue_cubic_ang	182.26
PM7_Electron_Affinity_ev	3.689
PM7_Ionization_Energy_ev	13.568
PM7_Energy_Gap_ev	9.879
PM7_Global_Hardness_ev	4.9395
PM7_Global_Softness_ev	0.20244964065188784
PM7_Chemical_Potential_ev	-8.6285
PM7_Electronigativity_ev	8.6285
PM7_Back_Donation_Energy_ev	-1.234875
PM7_Electrophilicity_ev	7.5362903380909
OPENEYE_Name	(~{E},2~{S})-2,6-bis(azaniumyl)hex-4-enoate
SMILES	C(=CC[NH3+])CC(C(=O)[O-])[NH3+]
Canonical_SMILES	OC(=O)[C@@H]([NH3+])C/C=C/C[NH3+]
InChI	1/C6H12N2O2/c7-4-2-1-3-5(8)6(9)10/h1-2,5H,3-4,7-8H2,(H,9,10)/p+1/fC6H13N2O2/h7-8H/q+1
InChI_3D	1S/C6H12N2O2/c7-4-2-1-3-5(8)6(9)10/h1-2,5H,3-4,7-8H2,(H,9,10)/p+2/b2-1+/t5-/m0/s1
AuxInfo	1/1/N:1,2,4,5,6,3,7,8,9,10/E:(9,10)/F:m/E:m/rA:23cCCCCCCN+N+OO-HHHHHHHHHHHHH/rB:w1;;s1;s2;s3s4;s5;s6;d3;s3;s1;s2;s4;s4;s5;s5;s6;s7;s7;s8;s8;s7;s8;/rC:;-.5,-.866,0;-1.866,1.2321,0;-.5,.866,0;0,-1.7321,0;-1,1.7321,0;.5,-2.5981,0;-1.5,2.5981,0;-1.866,.2321,0;-2.7321,1.7321,0;.5,0,0;-1,-.866,0;-.067,1.116,0;-.933,.616,0;-.433,-1.9821,0;.433,-1.4821,0;-.567,1.9821,0;.067,-2.8481,0;.933,-2.3481,0;-1.067,2.8481,0;-1.933,2.3481,0;.75,-3.0311,0;-1.75,3.0311,0;
Duplicates	ChEBI188534_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188534_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188534_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188534_s0_p7.sdf