CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI20391_s0_p7 (7223)

Formula C₆H₁₅N₂O₃

MW 163.2

InChIKey ASYBZHICIMVQII-OGHUHTPKNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 27

Number_Heavy_Atoms 11

Number_Rings 0

Number_Bonds 26

Rotat_Bonds 7

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 5

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -3.95

logP -2.9355

PSA 112.81

MR 41.8198

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 5.16272

PM7_Total_Energy_ev -2191.69627

PM7_Electronic_Energy_ev -12192.62869

PM7_Dipole_Debye 7.37089

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.507

PM7_LUMO_Energy_ev -2.874

PM7_COSMO_Area_square_ang 186.51

PM7_COSMO_Volue_cubic_ang 196.58

PM7_Electron_Affinity_ev 2.874

PM7_Ionization_Energy_ev 13.507

PM7_Energy_Gap_ev 10.633

PM7_Global_Hardness_ev 5.3165

PM7_Global_Softness_ev 0.18809367064798269

PM7_Chemical_Potential_ev -8.1905

PM7_Electronigativity_ev 8.1905

PM7_Back_Donation_Energy_ev -1.329125

PM7_Electrophilicity_ev 6.309065197968589

OPENEYE_Name (2~{S},4~{R})-2,6-bis(azaniumyl)-4-hydroxy-hexanoate

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

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

InChI 1/C6H14N2O3/c7-2-1-4(9)3-5(8)6(10)11/h4-5,9H,1-3,7-8H2,(H,10,11)/p+1/fC6H15N2O3/h7-8H/q+1

InChI_3D 1S/C6H14N2O3/c7-2-1-4(9)3-5(8)6(10)11/h4-5,9H,1-3,7-8H2,(H,10,11)/p+2/t4-,5+/m1/s1

AuxInfo 1/1/N:2,4,3,6,5,1,7,8,11,9,10/E:(10,11)/F:m/E:m/rA:26cCCCCCCN+N+OO-OHHHHHHHHHHHHHHH/rB:;;s2;s1s3;s2s3;s4;s5;d1;s1;s6;s2;s2;s3;s3;s4;s4;s5;s6;s7;s7;s8;s8;s11;s7;s8;/rC:;2.0981,-2.366,0;.366,-1.366,0;2.9641,-2.866,0;-.5,-.866,0;1.2321,-1.866,0;3.8301,-3.366,0;-1.366,-.366,0;1,0,0;-.5,.866,0;.7321,-2.7321,0;1.8481,-2.799,0;2.3481,-1.933,0;.616,-.933,0;.116,-1.799,0;2.7141,-3.299,0;3.2141,-2.433,0;-.75,-1.299,0;1.4821,-1.433,0;3.5801,-3.799,0;4.0801,-2.933,0;-1.616,-.799,0;-1.116,.067,0;.9821,-3.1651,0;4.2631,-3.616,0;-1.799,-.116,0;

Duplicates ChEBI20391_s0_p7;ChEBI77410;ChEBI77483_p7;ChEBI86273_s0_p7;ChEBI141496_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000020250-0000020499/ChEBI20391_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000020250-0000020499/ChEBI20391_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000020250-0000020499/ChEBI20391_s0_p7.sdf

Formula	C₆H₁₅N₂O₃
MW	163.2
InChIKey	ASYBZHICIMVQII-OGHUHTPKNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	27
Number_Heavy_Atoms	11
Number_Rings	0
Number_Bonds	26
Rotat_Bonds	7
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	5
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-3.95
logP	-2.9355
PSA	112.81
MR	41.8198
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	5.16272
PM7_Total_Energy_ev	-2191.69627
PM7_Electronic_Energy_ev	-12192.62869
PM7_Dipole_Debye	7.37089
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.507
PM7_LUMO_Energy_ev	-2.874
PM7_COSMO_Area_square_ang	186.51
PM7_COSMO_Volue_cubic_ang	196.58
PM7_Electron_Affinity_ev	2.874
PM7_Ionization_Energy_ev	13.507
PM7_Energy_Gap_ev	10.633
PM7_Global_Hardness_ev	5.3165
PM7_Global_Softness_ev	0.18809367064798269
PM7_Chemical_Potential_ev	-8.1905
PM7_Electronigativity_ev	8.1905
PM7_Back_Donation_Energy_ev	-1.329125
PM7_Electrophilicity_ev	6.309065197968589
OPENEYE_Name	(2~{S},4~{R})-2,6-bis(azaniumyl)-4-hydroxy-hexanoate
SMILES	C(=O)(C(CC(CC[NH3+])O)[NH3+])[O-]
Canonical_SMILES	O[C@H](CC[NH3+])C[C@H]([NH3+])C(=O)O
InChI	1/C6H14N2O3/c7-2-1-4(9)3-5(8)6(10)11/h4-5,9H,1-3,7-8H2,(H,10,11)/p+1/fC6H15N2O3/h7-8H/q+1
InChI_3D	1S/C6H14N2O3/c7-2-1-4(9)3-5(8)6(10)11/h4-5,9H,1-3,7-8H2,(H,10,11)/p+2/t4-,5+/m1/s1
AuxInfo	1/1/N:2,4,3,6,5,1,7,8,11,9,10/E:(10,11)/F:m/E:m/rA:26cCCCCCCN+N+OO-OHHHHHHHHHHHHHHH/rB:;;s2;s1s3;s2s3;s4;s5;d1;s1;s6;s2;s2;s3;s3;s4;s4;s5;s6;s7;s7;s8;s8;s11;s7;s8;/rC:;2.0981,-2.366,0;.366,-1.366,0;2.9641,-2.866,0;-.5,-.866,0;1.2321,-1.866,0;3.8301,-3.366,0;-1.366,-.366,0;1,0,0;-.5,.866,0;.7321,-2.7321,0;1.8481,-2.799,0;2.3481,-1.933,0;.616,-.933,0;.116,-1.799,0;2.7141,-3.299,0;3.2141,-2.433,0;-.75,-1.299,0;1.4821,-1.433,0;3.5801,-3.799,0;4.0801,-2.933,0;-1.616,-.799,0;-1.116,.067,0;.9821,-3.1651,0;4.2631,-3.616,0;-1.799,-.116,0;
Duplicates	ChEBI20391_s0_p7;ChEBI77410;ChEBI77483_p7;ChEBI86273_s0_p7;ChEBI141496_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000020250-0000020499/ChEBI20391_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000020250-0000020499/ChEBI20391_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000020250-0000020499/ChEBI20391_s0_p7.sdf