CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI18040_p7 (6784)

Formula C₆H₁₅N₂O₃

MW 163.2

InChIKey YSMODUONRAFBET-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 2

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 2.30328

PM7_Total_Energy_ev -2191.79033

PM7_Electronic_Energy_ev -12278.11641

PM7_Dipole_Debye 6.18598

PM7_Point_Group C1

PM7_HOMO_Energy_ev -14.109

PM7_LUMO_Energy_ev -3.286

PM7_COSMO_Area_square_ang 183.79

PM7_COSMO_Volue_cubic_ang 196.31

PM7_Electron_Affinity_ev 3.286

PM7_Ionization_Energy_ev 14.109

PM7_Energy_Gap_ev 10.823

PM7_Global_Hardness_ev 5.4115

PM7_Global_Softness_ev 0.18479164741753673

PM7_Chemical_Potential_ev -8.6975

PM7_Electronigativity_ev 8.6975

PM7_Back_Donation_Energy_ev -1.352875

PM7_Electrophilicity_ev 6.989421255659244

OPENEYE_Name (2~{S},5~{R})-2,6-bis(azaniumyl)-5-hydroxy-hexanoate

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

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

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

AuxInfo 1/1/N:3,2,4,6,5,1,7,8,11,9,10/E:(10,11)/F:m/E:m/rA:26cCCCCCCN+N+OO-OHHHHHHHHHHHHHHH/rB:;s2;;s1s2;s3s4;s4;s5;d1;s1;s6;s2;s2;s3;s3;s4;s4;s5;s6;s7;s7;s8;s8;s11;s7;s8;/rC:;.366,-1.366,0;1.2321,-1.866,0;2.9641,-2.866,0;-.5,-.866,0;2.0981,-2.366,0;3.8301,-3.366,0;-1.366,-.366,0;1,0,0;-.5,.866,0;2.5981,-1.5,0;.116,-1.799,0;.616,-.933,0;1.4821,-1.433,0;.9821,-2.299,0;3.2141,-2.433,0;2.7141,-3.299,0;-.75,-1.299,0;1.8481,-2.799,0;4.0801,-2.933,0;3.5801,-3.799,0;-1.616,-.799,0;-1.116,.067,0;2.3481,-1.067,0;4.2631,-3.616,0;-1.799,-.116,0;

Duplicates ChEBI18040_p7;ChEBI58357;ChEBI60175_s0_p7;ChEBI62979_s0_p7;ChEBI64035_p7;ChEBI64316_p7;ChEBI133574_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18040_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18040_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18040_p7.sdf

Formula	C₆H₁₅N₂O₃
MW	163.2
InChIKey	YSMODUONRAFBET-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	2
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	2.30328
PM7_Total_Energy_ev	-2191.79033
PM7_Electronic_Energy_ev	-12278.11641
PM7_Dipole_Debye	6.18598
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-14.109
PM7_LUMO_Energy_ev	-3.286
PM7_COSMO_Area_square_ang	183.79
PM7_COSMO_Volue_cubic_ang	196.31
PM7_Electron_Affinity_ev	3.286
PM7_Ionization_Energy_ev	14.109
PM7_Energy_Gap_ev	10.823
PM7_Global_Hardness_ev	5.4115
PM7_Global_Softness_ev	0.18479164741753673
PM7_Chemical_Potential_ev	-8.6975
PM7_Electronigativity_ev	8.6975
PM7_Back_Donation_Energy_ev	-1.352875
PM7_Electrophilicity_ev	6.989421255659244
OPENEYE_Name	(2~{S},5~{R})-2,6-bis(azaniumyl)-5-hydroxy-hexanoate
SMILES	C(=O)(C(CCC(C[NH3+])O)[NH3+])[O-]
Canonical_SMILES	[NH3+]C[C@@H](CC[C@@H](C(=O)O)[NH3+])O
InChI	1/C6H14N2O3/c7-3-4(9)1-2-5(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/c7-3-4(9)1-2-5(8)6(10)11/h4-5,9H,1-3,7-8H2,(H,10,11)/p+2/t4-,5+/m1/s1
AuxInfo	1/1/N:3,2,4,6,5,1,7,8,11,9,10/E:(10,11)/F:m/E:m/rA:26cCCCCCCN+N+OO-OHHHHHHHHHHHHHHH/rB:;s2;;s1s2;s3s4;s4;s5;d1;s1;s6;s2;s2;s3;s3;s4;s4;s5;s6;s7;s7;s8;s8;s11;s7;s8;/rC:;.366,-1.366,0;1.2321,-1.866,0;2.9641,-2.866,0;-.5,-.866,0;2.0981,-2.366,0;3.8301,-3.366,0;-1.366,-.366,0;1,0,0;-.5,.866,0;2.5981,-1.5,0;.116,-1.799,0;.616,-.933,0;1.4821,-1.433,0;.9821,-2.299,0;3.2141,-2.433,0;2.7141,-3.299,0;-.75,-1.299,0;1.8481,-2.799,0;4.0801,-2.933,0;3.5801,-3.799,0;-1.616,-.799,0;-1.116,.067,0;2.3481,-1.067,0;4.2631,-3.616,0;-1.799,-.116,0;
Duplicates	ChEBI18040_p7;ChEBI58357;ChEBI60175_s0_p7;ChEBI62979_s0_p7;ChEBI64035_p7;ChEBI64316_p7;ChEBI133574_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18040_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18040_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18040_p7.sdf