CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI2164_s0_p0 (477)

Formula C₈H₁₆N₂O₃

MW 188.23

InChIKey MBZWIPOSTWTKSV-QIQUEDJNNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 13

Number_Rings 0

Number_Bonds 28

Rotat_Bonds 8

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 5

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -3.24

logP 0.7959

PSA 92.42

MR 48.0509

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -154.70562

PM7_Total_Energy_ev -2458.29529

PM7_Electronic_Energy_ev -14056.15184

PM7_Dipole_Debye 3.34354

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.77

PM7_LUMO_Energy_ev 0.754

PM7_COSMO_Area_square_ang 223.78

PM7_COSMO_Volue_cubic_ang 245.35

PM7_Electron_Affinity_ev -0.754

PM7_Ionization_Energy_ev 9.77

PM7_Energy_Gap_ev 10.524

PM7_Global_Hardness_ev 5.262

PM7_Global_Softness_ev 0.19004180919802358

PM7_Chemical_Potential_ev -4.508

PM7_Electronigativity_ev 4.508

PM7_Back_Donation_Energy_ev -1.3155

PM7_Electrophilicity_ev 1.9310209045990119

OPENEYE_Name (3~{R})-6-acetamido-3-amino-hexanoic acid

SMILES C(=O)(C)NCCCC(CC(=O)O)N

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

InChI 1/C8H16N2O3/c1-6(11)10-4-2-3-7(9)5-8(12)13/h7H,2-5,9H2,1H3,(H,10,11)(H,12,13)/f/h10,12H

InChI_3D 1S/C8H16N2O3/c1-6(11)10-4-2-3-7(9)5-8(12)13/h7H,2-5,9H2,1H3,(H,10,11)(H,12,13)/t7-/m1/s1

AuxInfo 1/1/N:3,5,6,7,4,1,8,2,9,10,11,12,13/E:(12,13)/F:3,5,6,7,4,1,8,2,9,10,11,13,12/rA:29cCCCCCCCCNNOOOHHHHHHHHHHHHHHHH/rB:;s1;s2;;s5;s5;s4s6;s8;s1s7;d1;d2;s2;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s9;s10;s13;/rC:;2.5,6.0622,0;-.5,-.866,0;2,5.1962,0;.5,2.5981,0;1,3.4641,0;0,1.7321,0;1.5,4.3301,0;2.366,3.8301,0;-.5,.866,0;1,0,0;3.5,6.0622,0;2,6.9282,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;2.433,4.9462,0;1.567,5.4462,0;.933,2.3481,0;.067,2.8481,0;.567,3.7141,0;1.433,3.2141,0;.433,1.4821,0;-.433,1.9821,0;1.067,4.5801,0;2.799,4.0801,0;2.366,3.3301,0;-1,.866,0;2.25,7.3612,0;

Duplicates ChEBI2164_s0_p0;ChEBI138105_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/ChEBI2164_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/ChEBI2164_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/ChEBI2164_s0_p0.sdf

Formula	C₈H₁₆N₂O₃
MW	188.23
InChIKey	MBZWIPOSTWTKSV-QIQUEDJNNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	13
Number_Rings	0
Number_Bonds	28
Rotat_Bonds	8
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	5
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-3.24
logP	0.7959
PSA	92.42
MR	48.0509
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-154.70562
PM7_Total_Energy_ev	-2458.29529
PM7_Electronic_Energy_ev	-14056.15184
PM7_Dipole_Debye	3.34354
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.77
PM7_LUMO_Energy_ev	0.754
PM7_COSMO_Area_square_ang	223.78
PM7_COSMO_Volue_cubic_ang	245.35
PM7_Electron_Affinity_ev	-0.754
PM7_Ionization_Energy_ev	9.77
PM7_Energy_Gap_ev	10.524
PM7_Global_Hardness_ev	5.262
PM7_Global_Softness_ev	0.19004180919802358
PM7_Chemical_Potential_ev	-4.508
PM7_Electronigativity_ev	4.508
PM7_Back_Donation_Energy_ev	-1.3155
PM7_Electrophilicity_ev	1.9310209045990119
OPENEYE_Name	(3~{R})-6-acetamido-3-amino-hexanoic acid
SMILES	C(=O)(C)NCCCC(CC(=O)O)N
Canonical_SMILES	CC(=O)NCCC[C@H](CC(=O)O)N
InChI	1/C8H16N2O3/c1-6(11)10-4-2-3-7(9)5-8(12)13/h7H,2-5,9H2,1H3,(H,10,11)(H,12,13)/f/h10,12H
InChI_3D	1S/C8H16N2O3/c1-6(11)10-4-2-3-7(9)5-8(12)13/h7H,2-5,9H2,1H3,(H,10,11)(H,12,13)/t7-/m1/s1
AuxInfo	1/1/N:3,5,6,7,4,1,8,2,9,10,11,12,13/E:(12,13)/F:3,5,6,7,4,1,8,2,9,10,11,13,12/rA:29cCCCCCCCCNNOOOHHHHHHHHHHHHHHHH/rB:;s1;s2;;s5;s5;s4s6;s8;s1s7;d1;d2;s2;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s9;s10;s13;/rC:;2.5,6.0622,0;-.5,-.866,0;2,5.1962,0;.5,2.5981,0;1,3.4641,0;0,1.7321,0;1.5,4.3301,0;2.366,3.8301,0;-.5,.866,0;1,0,0;3.5,6.0622,0;2,6.9282,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;2.433,4.9462,0;1.567,5.4462,0;.933,2.3481,0;.067,2.8481,0;.567,3.7141,0;1.433,3.2141,0;.433,1.4821,0;-.433,1.9821,0;1.067,4.5801,0;2.799,4.0801,0;2.366,3.3301,0;-1,.866,0;2.25,7.3612,0;
Duplicates	ChEBI2164_s0_p0;ChEBI138105_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/ChEBI2164_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/ChEBI2164_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/ChEBI2164_s0_p0.sdf