CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI2164_s0_p7 (478)

Formula C₈H₁₆N₂O₃

MW 188.23

InChIKey MBZWIPOSTWTKSV-XMBMESGPNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 13

Number_Rings 0

Number_Bonds 29

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 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -2.87

logP -0.6212

PSA 94.04

MR 49.3086

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -123.45318

PM7_Total_Energy_ev -2456.78385

PM7_Electronic_Energy_ev -15006.33393

PM7_Dipole_Debye 12.05986

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.556

PM7_LUMO_Energy_ev 0.28

PM7_COSMO_Area_square_ang 202.47

PM7_COSMO_Volue_cubic_ang 229.69

PM7_Electron_Affinity_ev -0.28

PM7_Ionization_Energy_ev 8.556

PM7_Energy_Gap_ev 8.836

PM7_Global_Hardness_ev 4.418

PM7_Global_Softness_ev 0.22634676324128564

PM7_Chemical_Potential_ev -4.138

PM7_Electronigativity_ev 4.138

PM7_Back_Donation_Energy_ev -1.1045

PM7_Electrophilicity_ev 1.9378727931190585

OPENEYE_Name (3~{R})-6-acetamido-3-azaniumyl-hexanoate

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

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

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/h9-10H

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)/p+1/t7-/m1/s1

AuxInfo 1/1/N:3,5,6,7,4,1,8,2,9,10,11,12,13/E:(12,13)/F:m/E:m/rA:29cCCCCCCCCN+NOOO-HHHHHHHHHHHHHHHH/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;s9;/rC:;-6.5,.866,0;-.5,-.866,0;-5.5,.866,0;-2.5,.866,0;-3.5,.866,0;-1.5,.866,0;-4.5,.866,0;-4.5,1.866,0;-.5,.866,0;1,0,0;-7,1.7321,0;-7,0,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;-5.5,1.366,0;-5.5,.366,0;-2.5,.366,0;-2.5,1.366,0;-3.5,1.366,0;-3.5,.366,0;-1.5,.366,0;-1.5,1.366,0;-4.5,.366,0;-5,1.866,0;-4,1.866,0;-.25,1.299,0;-4.5,2.366,0;

Duplicates ChEBI2164_s0_p7;ChEBI17125_s0_p7;ChEBI58498_s0;ChEBI137165;ChEBI138105_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/ChEBI2164_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/ChEBI2164_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/ChEBI2164_s0_p7.sdf

Formula	C₈H₁₆N₂O₃
MW	188.23
InChIKey	MBZWIPOSTWTKSV-XMBMESGPNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	13
Number_Rings	0
Number_Bonds	29
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	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-2.87
logP	-0.6212
PSA	94.04
MR	49.3086
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-123.45318
PM7_Total_Energy_ev	-2456.78385
PM7_Electronic_Energy_ev	-15006.33393
PM7_Dipole_Debye	12.05986
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.556
PM7_LUMO_Energy_ev	0.28
PM7_COSMO_Area_square_ang	202.47
PM7_COSMO_Volue_cubic_ang	229.69
PM7_Electron_Affinity_ev	-0.28
PM7_Ionization_Energy_ev	8.556
PM7_Energy_Gap_ev	8.836
PM7_Global_Hardness_ev	4.418
PM7_Global_Softness_ev	0.22634676324128564
PM7_Chemical_Potential_ev	-4.138
PM7_Electronigativity_ev	4.138
PM7_Back_Donation_Energy_ev	-1.1045
PM7_Electrophilicity_ev	1.9378727931190585
OPENEYE_Name	(3~{R})-6-acetamido-3-azaniumyl-hexanoate
SMILES	C(=O)(C)NCCCC(CC(=O)[O-])[NH3+]
Canonical_SMILES	CC(=O)NCCC[C@H](CC(=O)O)[NH3+]
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/h9-10H
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)/p+1/t7-/m1/s1
AuxInfo	1/1/N:3,5,6,7,4,1,8,2,9,10,11,12,13/E:(12,13)/F:m/E:m/rA:29cCCCCCCCCN+NOOO-HHHHHHHHHHHHHHHH/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;s9;/rC:;-6.5,.866,0;-.5,-.866,0;-5.5,.866,0;-2.5,.866,0;-3.5,.866,0;-1.5,.866,0;-4.5,.866,0;-4.5,1.866,0;-.5,.866,0;1,0,0;-7,1.7321,0;-7,0,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;-5.5,1.366,0;-5.5,.366,0;-2.5,.366,0;-2.5,1.366,0;-3.5,1.366,0;-3.5,.366,0;-1.5,.366,0;-1.5,1.366,0;-4.5,.366,0;-5,1.866,0;-4,1.866,0;-.25,1.299,0;-4.5,2.366,0;
Duplicates	ChEBI2164_s0_p7;ChEBI17125_s0_p7;ChEBI58498_s0;ChEBI137165;ChEBI138105_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/ChEBI2164_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/ChEBI2164_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/ChEBI2164_s0_p7.sdf