CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI21885_p7 (7373)

Formula C₈H₁₈N₃O₃

MW 204.25

InChIKey YOYBPHLYMUAKGZ-JXGVHZQZNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 33

Number_Heavy_Atoms 14

Number_Rings 0

Number_Bonds 32

Rotat_Bonds 9

Unbranched_Chain 5

Chiral_Centers 1

ONatoms 6

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -3.47

logP -2.3992

PSA 121.68

MR 53.2737

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -6.65293

PM7_Total_Energy_ev -2664.82131

PM7_Electronic_Energy_ev -16968.25106

PM7_Dipole_Debye 11.29628

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.621

PM7_LUMO_Energy_ev -3.358

PM7_COSMO_Area_square_ang 221.37

PM7_COSMO_Volue_cubic_ang 248.65

PM7_Electron_Affinity_ev 3.358

PM7_Ionization_Energy_ev 12.621

PM7_Energy_Gap_ev 9.263

PM7_Global_Hardness_ev 4.6315

PM7_Global_Softness_ev 0.21591277124041888

PM7_Chemical_Potential_ev -7.9895

PM7_Electronigativity_ev 7.9895

PM7_Back_Donation_Energy_ev -1.157875

PM7_Electrophilicity_ev 6.891083909100724

OPENEYE_Name (2~{S})-2-azaniumyl-6-[(2-azaniumylacetyl)amino]hexanoate

SMILES C(=O)(C[NH3+])NCCCCC(C(=O)[O-])[NH3+]

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

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)/p+1/fC8H18N3O3/h9-11H/q+1

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)/p+2/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:m/E:m/rA:32cCCCCCCCCN+N+NOOO-HHHHHHHHHHHHHHHHHH/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;s9;s10;/rC:;-5.5,1.866,0;-.5,-.866,0;-3.5,.866,0;-2.5,.866,0;-4.5,.866,0;-1.5,.866,0;-5.5,.866,0;-1,-1.7321,0;-6.5,.866,0;-.5,.866,0;1,0,0;-4.634,2.366,0;-6.366,2.366,0;-.933,-.616,0;-.067,-1.116,0;-3.5,1.366,0;-3.5,.366,0;-2.5,.366,0;-2.5,1.366,0;-4.5,1.366,0;-4.5,.366,0;-1.5,.366,0;-1.5,1.366,0;-5.5,.366,0;-1.433,-1.4821,0;-.567,-1.9821,0;-6.5,.366,0;-6.5,1.366,0;-.25,1.299,0;-1.25,-2.1651,0;-7,.866,0;

Duplicates ChEBI21885_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000021750-0000021999/ChEBI21885_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000021750-0000021999/ChEBI21885_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000021750-0000021999/ChEBI21885_p7.sdf

Formula	C₈H₁₈N₃O₃
MW	204.25
InChIKey	YOYBPHLYMUAKGZ-JXGVHZQZNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	33
Number_Heavy_Atoms	14
Number_Rings	0
Number_Bonds	32
Rotat_Bonds	9
Unbranched_Chain	5
Chiral_Centers	1
ONatoms	6
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-3.47
logP	-2.3992
PSA	121.68
MR	53.2737
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-6.65293
PM7_Total_Energy_ev	-2664.82131
PM7_Electronic_Energy_ev	-16968.25106
PM7_Dipole_Debye	11.29628
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.621
PM7_LUMO_Energy_ev	-3.358
PM7_COSMO_Area_square_ang	221.37
PM7_COSMO_Volue_cubic_ang	248.65
PM7_Electron_Affinity_ev	3.358
PM7_Ionization_Energy_ev	12.621
PM7_Energy_Gap_ev	9.263
PM7_Global_Hardness_ev	4.6315
PM7_Global_Softness_ev	0.21591277124041888
PM7_Chemical_Potential_ev	-7.9895
PM7_Electronigativity_ev	7.9895
PM7_Back_Donation_Energy_ev	-1.157875
PM7_Electrophilicity_ev	6.891083909100724
OPENEYE_Name	(2~{S})-2-azaniumyl-6-[(2-azaniumylacetyl)amino]hexanoate
SMILES	C(=O)(C[NH3+])NCCCCC(C(=O)[O-])[NH3+]
Canonical_SMILES	[NH3+]CC(=O)NCCCC[C@@H](C(=O)O)[NH3+]
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)/p+1/fC8H18N3O3/h9-11H/q+1
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)/p+2/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:m/E:m/rA:32cCCCCCCCCN+N+NOOO-HHHHHHHHHHHHHHHHHH/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;s9;s10;/rC:;-5.5,1.866,0;-.5,-.866,0;-3.5,.866,0;-2.5,.866,0;-4.5,.866,0;-1.5,.866,0;-5.5,.866,0;-1,-1.7321,0;-6.5,.866,0;-.5,.866,0;1,0,0;-4.634,2.366,0;-6.366,2.366,0;-.933,-.616,0;-.067,-1.116,0;-3.5,1.366,0;-3.5,.366,0;-2.5,.366,0;-2.5,1.366,0;-4.5,1.366,0;-4.5,.366,0;-1.5,.366,0;-1.5,1.366,0;-5.5,.366,0;-1.433,-1.4821,0;-.567,-1.9821,0;-6.5,.366,0;-6.5,1.366,0;-.25,1.299,0;-1.25,-2.1651,0;-7,.866,0;
Duplicates	ChEBI21885_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000021750-0000021999/ChEBI21885_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000021750-0000021999/ChEBI21885_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000021750-0000021999/ChEBI21885_p7.sdf