CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI7671_s0_p0 (3434)

Formula C₆H₁₁NO₄

MW 161.16

InChIKey FCXZBWSIAGGPCB-BGGKNDAXNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 22

Number_Heavy_Atoms 11

Number_Rings 0

Number_Bonds 21

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -3.7

logP 0.0518

PSA 89.62

MR 36.7202

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -182.10902

PM7_Total_Energy_ev -2253.64869

PM7_Electronic_Energy_ev -10855.71934

PM7_Dipole_Debye 3.02258

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.506

PM7_LUMO_Energy_ev 0.271

PM7_COSMO_Area_square_ang 194.93

PM7_COSMO_Volue_cubic_ang 194.22

PM7_Electron_Affinity_ev -0.271

PM7_Ionization_Energy_ev 10.506

PM7_Energy_Gap_ev 10.777

PM7_Global_Hardness_ev 5.3885

PM7_Global_Softness_ev 0.18558040270947387

PM7_Chemical_Potential_ev -5.1175

PM7_Electronigativity_ev 5.1175

PM7_Back_Donation_Energy_ev -1.347125

PM7_Electrophilicity_ev 2.430064605177693

OPENEYE_Name (2~{R})-4-acetoxy-2-amino-butanoic acid

SMILES C(=O)(C)OCCC(C(=O)O)N

Canonical_SMILES CC(=O)OCC[C@H](C(=O)O)N

InChI 1/C6H11NO4/c1-4(8)11-3-2-5(7)6(9)10/h5H,2-3,7H2,1H3,(H,9,10)/f/h9H

InChI_3D 1S/C6H11NO4/c1-4(8)11-3-2-5(7)6(9)10/h5H,2-3,7H2,1H3,(H,9,10)/t5-/m1/s1

AuxInfo 1/1/N:3,4,5,1,6,2,7,8,9,10,11/E:(9,10)/F:3,4,5,1,6,2,7,8,10,9,11/rA:22cCCCCCCNOOOOHHHHHHHHHHH/rB:;s1;;s4;s2s4;s6;d1;d2;s2;s1s5;s3;s3;s3;s4;s4;s5;s5;s6;s7;s7;s10;/rC:;.134,3.9641,0;-.5,-.866,0;.5,2.5981,0;0,1.7321,0;1,3.4641,0;1.5,4.3301,0;1,0,0;.134,4.9641,0;-.7321,3.4641,0;-.5,.866,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;.067,2.8481,0;.933,2.3481,0;.433,1.4821,0;-.433,1.9821,0;1.433,3.2141,0;1.25,4.7631,0;2,4.3301,0;-1.1651,3.7141,0;

Duplicates ChEBI7671_s0_p0;ChEBI16288_p0;ChEBI37034_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/ChEBI7671_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/ChEBI7671_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/ChEBI7671_s0_p0.sdf

Formula	C₆H₁₁NO₄
MW	161.16
InChIKey	FCXZBWSIAGGPCB-BGGKNDAXNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	22
Number_Heavy_Atoms	11
Number_Rings	0
Number_Bonds	21
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-3.7
logP	0.0518
PSA	89.62
MR	36.7202
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-182.10902
PM7_Total_Energy_ev	-2253.64869
PM7_Electronic_Energy_ev	-10855.71934
PM7_Dipole_Debye	3.02258
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.506
PM7_LUMO_Energy_ev	0.271
PM7_COSMO_Area_square_ang	194.93
PM7_COSMO_Volue_cubic_ang	194.22
PM7_Electron_Affinity_ev	-0.271
PM7_Ionization_Energy_ev	10.506
PM7_Energy_Gap_ev	10.777
PM7_Global_Hardness_ev	5.3885
PM7_Global_Softness_ev	0.18558040270947387
PM7_Chemical_Potential_ev	-5.1175
PM7_Electronigativity_ev	5.1175
PM7_Back_Donation_Energy_ev	-1.347125
PM7_Electrophilicity_ev	2.430064605177693
OPENEYE_Name	(2~{R})-4-acetoxy-2-amino-butanoic acid
SMILES	C(=O)(C)OCCC(C(=O)O)N
Canonical_SMILES	CC(=O)OCC[C@H](C(=O)O)N
InChI	1/C6H11NO4/c1-4(8)11-3-2-5(7)6(9)10/h5H,2-3,7H2,1H3,(H,9,10)/f/h9H
InChI_3D	1S/C6H11NO4/c1-4(8)11-3-2-5(7)6(9)10/h5H,2-3,7H2,1H3,(H,9,10)/t5-/m1/s1
AuxInfo	1/1/N:3,4,5,1,6,2,7,8,9,10,11/E:(9,10)/F:3,4,5,1,6,2,7,8,10,9,11/rA:22cCCCCCCNOOOOHHHHHHHHHHH/rB:;s1;;s4;s2s4;s6;d1;d2;s2;s1s5;s3;s3;s3;s4;s4;s5;s5;s6;s7;s7;s10;/rC:;.134,3.9641,0;-.5,-.866,0;.5,2.5981,0;0,1.7321,0;1,3.4641,0;1.5,4.3301,0;1,0,0;.134,4.9641,0;-.7321,3.4641,0;-.5,.866,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;.067,2.8481,0;.933,2.3481,0;.433,1.4821,0;-.433,1.9821,0;1.433,3.2141,0;1.25,4.7631,0;2,4.3301,0;-1.1651,3.7141,0;
Duplicates	ChEBI7671_s0_p0;ChEBI16288_p0;ChEBI37034_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/ChEBI7671_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/ChEBI7671_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/ChEBI7671_s0_p0.sdf