CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI21885_p0 (7372)

Formula C₈H₁₇N₃O₃

MW 203.24

InChIKey YOYBPHLYMUAKGZ-KZZMUEETNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 14

Number_Rings 0

Number_Bonds 30

Rotat_Bonds 9

Unbranched_Chain 5

Chiral_Centers 1

ONatoms 6

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -4.19

logP 0.435

PSA 118.44

MR 50.7583

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -143.14925

PM7_Total_Energy_ev -2657.71449

PM7_Electronic_Energy_ev -15292.65029

PM7_Dipole_Debye 4.10461

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.97

PM7_LUMO_Energy_ev 0.317

PM7_COSMO_Area_square_ang 248.5

PM7_COSMO_Volue_cubic_ang 259.31

PM7_Electron_Affinity_ev -0.317

PM7_Ionization_Energy_ev 9.97

PM7_Energy_Gap_ev 10.287

PM7_Global_Hardness_ev 5.1435

PM7_Global_Softness_ev 0.1944201419267036

PM7_Chemical_Potential_ev -4.8265

PM7_Electronigativity_ev 4.8265

PM7_Back_Donation_Energy_ev -1.285875

PM7_Electrophilicity_ev 2.2645185428210364

OPENEYE_Name (2~{S})-2-amino-6-[(2-aminoacetyl)amino]hexanoic acid

SMILES C(=O)(CN)NCCCCC(C(=O)O)N

Canonical_SMILES NCC(=O)NCCCC[C@@H](C(=O)O)N

InChI 1/C8H17N3O3/c9-5-7(12)11-4-2-1-3-6(10)8(13)14/h6H,1-5,9-10H2,(H,11,12)(H,13,14)/f/h11,13H

InChI_3D 1S/C8H17N3O3/c9-5-7(12)11-4-2-1-3-6(10)8(13)14/h6H,1-5,9-10H2,(H,11,12)(H,13,14)/t6-/m0/s1

AuxInfo 1/1/N:4,5,6,7,3,8,1,2,9,10,11,12,13,14/E:(13,14)/F:4,5,6,7,3,8,1,2,9,10,11,12,14,13/rA:31cCCCCCCCCNNNOOOHHHHHHHHHHHHHHHHH/rB:;s1;;s4;s4;s5;s2s6;s3;s8;s1s7;d1;d2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s9;s10;s10;s11;s14;/rC:;2.866,4.6962,0;-.5,-.866,0;1,3.4641,0;.5,2.5981,0;1.5,4.3301,0;0,1.7321,0;2,5.1962,0;-1,-1.7321,0;2.5,6.0622,0;-.5,.866,0;1,0,0;2.866,3.6962,0;3.7321,5.1962,0;-.933,-.616,0;-.067,-1.116,0;.567,3.7141,0;1.433,3.2141,0;.933,2.3481,0;.067,2.8481,0;1.067,4.5801,0;1.933,4.0801,0;.433,1.4821,0;-.433,1.9821,0;1.567,5.4462,0;-1.5,-1.7321,0;-.75,-2.1651,0;2.25,6.4952,0;3,6.0622,0;-1,.866,0;4.1651,4.9462,0;

Duplicates ChEBI21885_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000021750-0000021999/ChEBI21885_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000021750-0000021999/ChEBI21885_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000021750-0000021999/ChEBI21885_p0.sdf

Formula	C₈H₁₇N₃O₃
MW	203.24
InChIKey	YOYBPHLYMUAKGZ-KZZMUEETNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	14
Number_Rings	0
Number_Bonds	30
Rotat_Bonds	9
Unbranched_Chain	5
Chiral_Centers	1
ONatoms	6
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-4.19
logP	0.435
PSA	118.44
MR	50.7583
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-143.14925
PM7_Total_Energy_ev	-2657.71449
PM7_Electronic_Energy_ev	-15292.65029
PM7_Dipole_Debye	4.10461
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.97
PM7_LUMO_Energy_ev	0.317
PM7_COSMO_Area_square_ang	248.5
PM7_COSMO_Volue_cubic_ang	259.31
PM7_Electron_Affinity_ev	-0.317
PM7_Ionization_Energy_ev	9.97
PM7_Energy_Gap_ev	10.287
PM7_Global_Hardness_ev	5.1435
PM7_Global_Softness_ev	0.1944201419267036
PM7_Chemical_Potential_ev	-4.8265
PM7_Electronigativity_ev	4.8265
PM7_Back_Donation_Energy_ev	-1.285875
PM7_Electrophilicity_ev	2.2645185428210364
OPENEYE_Name	(2~{S})-2-amino-6-[(2-aminoacetyl)amino]hexanoic acid
SMILES	C(=O)(CN)NCCCCC(C(=O)O)N
Canonical_SMILES	NCC(=O)NCCCC[C@@H](C(=O)O)N
InChI	1/C8H17N3O3/c9-5-7(12)11-4-2-1-3-6(10)8(13)14/h6H,1-5,9-10H2,(H,11,12)(H,13,14)/f/h11,13H
InChI_3D	1S/C8H17N3O3/c9-5-7(12)11-4-2-1-3-6(10)8(13)14/h6H,1-5,9-10H2,(H,11,12)(H,13,14)/t6-/m0/s1
AuxInfo	1/1/N:4,5,6,7,3,8,1,2,9,10,11,12,13,14/E:(13,14)/F:4,5,6,7,3,8,1,2,9,10,11,12,14,13/rA:31cCCCCCCCCNNNOOOHHHHHHHHHHHHHHHHH/rB:;s1;;s4;s4;s5;s2s6;s3;s8;s1s7;d1;d2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s9;s10;s10;s11;s14;/rC:;2.866,4.6962,0;-.5,-.866,0;1,3.4641,0;.5,2.5981,0;1.5,4.3301,0;0,1.7321,0;2,5.1962,0;-1,-1.7321,0;2.5,6.0622,0;-.5,.866,0;1,0,0;2.866,3.6962,0;3.7321,5.1962,0;-.933,-.616,0;-.067,-1.116,0;.567,3.7141,0;1.433,3.2141,0;.933,2.3481,0;.067,2.8481,0;1.067,4.5801,0;1.933,4.0801,0;.433,1.4821,0;-.433,1.9821,0;1.567,5.4462,0;-1.5,-1.7321,0;-.75,-2.1651,0;2.25,6.4952,0;3,6.0622,0;-1,.866,0;4.1651,4.9462,0;
Duplicates	ChEBI21885_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000021750-0000021999/ChEBI21885_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000021750-0000021999/ChEBI21885_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000021750-0000021999/ChEBI21885_p0.sdf