CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI27713_p0_t1 (7779)

Formula C₆H₁₁NO₃

MW 145.16

InChIKey GECOMYZMZYVNNY-QDQILVOLNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 22

Number_Heavy_Atoms 10

Number_Rings 0

Number_Bonds 21

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 4

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -0.04

logP -0.4666

PSA 85.17

MR 37.7907

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -95.75172

PM7_Total_Energy_ev -1956.19005

PM7_Electronic_Energy_ev -9419.8231

PM7_Dipole_Debye 19.27017

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.239

PM7_LUMO_Energy_ev -0.623

PM7_COSMO_Area_square_ang 177.09

PM7_COSMO_Volue_cubic_ang 177.46

PM7_Electron_Affinity_ev 0.623

PM7_Ionization_Energy_ev 8.239

PM7_Energy_Gap_ev 7.616

PM7_Global_Hardness_ev 3.808

PM7_Global_Softness_ev 0.26260504201680673

PM7_Chemical_Potential_ev -4.431

PM7_Electronigativity_ev 4.431

PM7_Back_Donation_Energy_ev -0.952

PM7_Electrophilicity_ev 2.5779623161764706

OPENEYE_Name (~{Z},5~{S})-5-azaniumyl-3-hydroxy-hex-2-enoate

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

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

InChI 1/C6H11NO3/c1-4(7)2-5(8)3-6(9)10/h3-4,8H,2,7H2,1H3,(H,9,10)/f/h7H

InChI_3D 1S/C6H11NO3/c1-4(7)2-5(8)3-6(9)10/h3-4,8H,2,7H2,1H3,(H,9,10)/p+1/b5-3-/t4-/m0/s1

AuxInfo 1/1/N:4,5,1,6,2,3,7,10,8,9/E:(9,10)/F:m/E:m/rA:21cCCCCCCN+O-OOHHHHHHHHHHH/rB:w1;s1;;s2;s4s5;s6;s3;d3;s2;s1;s4;s4;s4;s5;s5;s6;s7;s7;s7;s10;/rC:;-.5,-.866,0;-.5,.866,0;-3.5,-.866,0;-1.5,-.866,0;-2.5,-.866,0;-2.5,-1.866,0;0,1.7321,0;-1.5,.866,0;0,-1.7321,0;.5,0,0;-3.5,-1.366,0;-4,-.866,0;-3.5,-.366,0;-1.5,-.366,0;-1.5,-1.366,0;-2.5,-.366,0;-3,-1.866,0;-2,-1.866,0;-2.5,-2.366,0;-.25,-2.1651,0;

Duplicates ChEBI27713_p0_t1;ChEBI27713_p7_t1;ChEBI58523_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27713_p0_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27713_p0_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27713_p0_t1.sdf

Formula	C₆H₁₁NO₃
MW	145.16
InChIKey	GECOMYZMZYVNNY-QDQILVOLNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	22
Number_Heavy_Atoms	10
Number_Rings	0
Number_Bonds	21
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	4
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-0.04
logP	-0.4666
PSA	85.17
MR	37.7907
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-95.75172
PM7_Total_Energy_ev	-1956.19005
PM7_Electronic_Energy_ev	-9419.8231
PM7_Dipole_Debye	19.27017
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.239
PM7_LUMO_Energy_ev	-0.623
PM7_COSMO_Area_square_ang	177.09
PM7_COSMO_Volue_cubic_ang	177.46
PM7_Electron_Affinity_ev	0.623
PM7_Ionization_Energy_ev	8.239
PM7_Energy_Gap_ev	7.616
PM7_Global_Hardness_ev	3.808
PM7_Global_Softness_ev	0.26260504201680673
PM7_Chemical_Potential_ev	-4.431
PM7_Electronigativity_ev	4.431
PM7_Back_Donation_Energy_ev	-0.952
PM7_Electrophilicity_ev	2.5779623161764706
OPENEYE_Name	(~{Z},5~{S})-5-azaniumyl-3-hydroxy-hex-2-enoate
SMILES	C(=C(CC(C)[NH3+])O)C(=O)[O-]
Canonical_SMILES	C[C@H]([NH3+])C/C(=C/C(=O)O)/O
InChI	1/C6H11NO3/c1-4(7)2-5(8)3-6(9)10/h3-4,8H,2,7H2,1H3,(H,9,10)/f/h7H
InChI_3D	1S/C6H11NO3/c1-4(7)2-5(8)3-6(9)10/h3-4,8H,2,7H2,1H3,(H,9,10)/p+1/b5-3-/t4-/m0/s1
AuxInfo	1/1/N:4,5,1,6,2,3,7,10,8,9/E:(9,10)/F:m/E:m/rA:21cCCCCCCN+O-OOHHHHHHHHHHH/rB:w1;s1;;s2;s4s5;s6;s3;d3;s2;s1;s4;s4;s4;s5;s5;s6;s7;s7;s7;s10;/rC:;-.5,-.866,0;-.5,.866,0;-3.5,-.866,0;-1.5,-.866,0;-2.5,-.866,0;-2.5,-1.866,0;0,1.7321,0;-1.5,.866,0;0,-1.7321,0;.5,0,0;-3.5,-1.366,0;-4,-.866,0;-3.5,-.366,0;-1.5,-.366,0;-1.5,-1.366,0;-2.5,-.366,0;-3,-1.866,0;-2,-1.866,0;-2.5,-2.366,0;-.25,-2.1651,0;
Duplicates	ChEBI27713_p0_t1;ChEBI27713_p7_t1;ChEBI58523_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27713_p0_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27713_p0_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027500-0000027749/ChEBI27713_p0_t1.sdf