CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI17125_s0_p0 (6154)

Formula C₈H₁₅N₂O₃

MW 187.22

InChIKey MBZWIPOSTWTKSV-ZTCJSDNENA-M

Entry_Date 2023-11-01

Net_Charge -1

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 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -2.53

logP 0.7959

PSA 92.42

MR 48.0509

ABS 0.56

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -198.54332

PM7_Total_Energy_ev -2446.72671

PM7_Electronic_Energy_ev -14077.97989

PM7_Dipole_Debye 5.31453

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.27

PM7_LUMO_Energy_ev 4.877

PM7_COSMO_Area_square_ang 217.06

PM7_COSMO_Volue_cubic_ang 235.86

PM7_Electron_Affinity_ev -4.877

PM7_Ionization_Energy_ev 5.27

PM7_Energy_Gap_ev 10.147

PM7_Global_Hardness_ev 5.0735

PM7_Global_Softness_ev 0.19710259189908347

PM7_Chemical_Potential_ev -0.1965

PM7_Electronigativity_ev 0.1965

PM7_Back_Donation_Energy_ev -1.268375

PM7_Electrophilicity_ev 0.003805287277027693

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

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)/p-1/fC8H15N2O3/h10H/q-1

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:3,5,6,7,4,1,8,2,9,10,12,11,13/E:(12,13)/F:m/E:m/rA:28cCCCCCCCCNNO-OOHHHHHHHHHHHHHHH/rB:;s1;s2;;s5;s5;s4s6;s8;s1s7;s2;d1;d2;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s9;s10;/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;2,6.9282,0;1,0,0;3.5,6.0622,0;-.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;

Duplicates ChEBI17125_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17125_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17125_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17125_s0_p0.sdf

Formula	C₈H₁₅N₂O₃
MW	187.22
InChIKey	MBZWIPOSTWTKSV-ZTCJSDNENA-M
Entry_Date	2023-11-01
Net_Charge	-1
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	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-2.53
logP	0.7959
PSA	92.42
MR	48.0509
ABS	0.56
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-198.54332
PM7_Total_Energy_ev	-2446.72671
PM7_Electronic_Energy_ev	-14077.97989
PM7_Dipole_Debye	5.31453
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.27
PM7_LUMO_Energy_ev	4.877
PM7_COSMO_Area_square_ang	217.06
PM7_COSMO_Volue_cubic_ang	235.86
PM7_Electron_Affinity_ev	-4.877
PM7_Ionization_Energy_ev	5.27
PM7_Energy_Gap_ev	10.147
PM7_Global_Hardness_ev	5.0735
PM7_Global_Softness_ev	0.19710259189908347
PM7_Chemical_Potential_ev	-0.1965
PM7_Electronigativity_ev	0.1965
PM7_Back_Donation_Energy_ev	-1.268375
PM7_Electrophilicity_ev	0.003805287277027693
OPENEYE_Name	(3~{R})-6-acetamido-3-amino-hexanoate
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)/p-1/fC8H15N2O3/h10H/q-1
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:3,5,6,7,4,1,8,2,9,10,12,11,13/E:(12,13)/F:m/E:m/rA:28cCCCCCCCCNNO-OOHHHHHHHHHHHHHHH/rB:;s1;s2;;s5;s5;s4s6;s8;s1s7;s2;d1;d2;s3;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s9;s10;/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;2,6.9282,0;1,0,0;3.5,6.0622,0;-.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;
Duplicates	ChEBI17125_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17125_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17125_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17125_s0_p0.sdf