CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI16926_s0_p7 (6003)

Formula C₆H₁₅N₂O₂

MW 147.2

InChIKey CEVCRLBFUJAKOG-UNUWVNTDNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 26

Number_Heavy_Atoms 10

Number_Rings 0

Number_Bonds 25

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 4

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -2.55

logP -1.9079

PSA 92.58

MR 40.658

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 52.86419

PM7_Total_Energy_ev -1896.22319

PM7_Electronic_Energy_ev -10222.86035

PM7_Dipole_Debye 8.02628

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.644

PM7_LUMO_Energy_ev -3.096

PM7_COSMO_Area_square_ang 182.97

PM7_COSMO_Volue_cubic_ang 187.49

PM7_Electron_Affinity_ev 3.096

PM7_Ionization_Energy_ev 13.644

PM7_Energy_Gap_ev 10.548

PM7_Global_Hardness_ev 5.274

PM7_Global_Softness_ev 0.18960940462646947

PM7_Chemical_Potential_ev -8.37

PM7_Electronigativity_ev 8.37

PM7_Back_Donation_Energy_ev -1.3185

PM7_Electrophilicity_ev 6.641723549488055

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

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

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

InChI 1/C6H14N2O2/c1-4(7)2-3-5(8)6(9)10/h4-5H,2-3,7-8H2,1H3,(H,9,10)/p+1/fC6H15N2O2/h7-8H/q+1

InChI_3D 1S/C6H14N2O2/c1-4(7)2-3-5(8)6(9)10/h4-5H,2-3,7-8H2,1H3,(H,9,10)/p+2/t4-,5-/m1/s1

AuxInfo 1/1/N:2,4,3,6,5,1,8,7,9,10/E:(9,10)/F:m/E:m/rA:25cCCCCCCN+N+OO-HHHHHHHHHHHHHHH/rB:;;s3;s1s3;s2s4;s5;s6;d1;s1;s2;s2;s2;s3;s3;s4;s4;s5;s6;s7;s7;s8;s8;s7;s8;/rC:;2.9641,-2.866,0;.366,-1.366,0;1.2321,-1.866,0;-.5,-.866,0;2.0981,-2.366,0;-1.366,-.366,0;2.5981,-1.5,0;1,0,0;-.5,.866,0;2.7141,-3.299,0;3.2141,-2.433,0;3.3971,-3.116,0;.116,-1.799,0;.616,-.933,0;.9821,-2.299,0;1.4821,-1.433,0;-.75,-1.299,0;1.8481,-2.799,0;-1.616,-.799,0;-1.116,.067,0;3.0311,-1.75,0;2.1651,-1.25,0;-1.799,-.116,0;2.8481,-1.067,0;

Duplicates ChEBI16926_s0_p7;ChEBI57950_s0;ChEBI137487;ChEBI138193_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16926_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16926_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16926_s0_p7.sdf

Formula	C₆H₁₅N₂O₂
MW	147.2
InChIKey	CEVCRLBFUJAKOG-UNUWVNTDNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	26
Number_Heavy_Atoms	10
Number_Rings	0
Number_Bonds	25
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	4
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-2.55
logP	-1.9079
PSA	92.58
MR	40.658
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	52.86419
PM7_Total_Energy_ev	-1896.22319
PM7_Electronic_Energy_ev	-10222.86035
PM7_Dipole_Debye	8.02628
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.644
PM7_LUMO_Energy_ev	-3.096
PM7_COSMO_Area_square_ang	182.97
PM7_COSMO_Volue_cubic_ang	187.49
PM7_Electron_Affinity_ev	3.096
PM7_Ionization_Energy_ev	13.644
PM7_Energy_Gap_ev	10.548
PM7_Global_Hardness_ev	5.274
PM7_Global_Softness_ev	0.18960940462646947
PM7_Chemical_Potential_ev	-8.37
PM7_Electronigativity_ev	8.37
PM7_Back_Donation_Energy_ev	-1.3185
PM7_Electrophilicity_ev	6.641723549488055
OPENEYE_Name	(2~{R},5~{R})-2,5-bis(azaniumyl)hexanoate
SMILES	C(=O)(C(CCC(C)[NH3+])[NH3+])[O-]
Canonical_SMILES	C[C@@H]([NH3+])CC[C@@H]([NH3+])C(=O)O
InChI	1/C6H14N2O2/c1-4(7)2-3-5(8)6(9)10/h4-5H,2-3,7-8H2,1H3,(H,9,10)/p+1/fC6H15N2O2/h7-8H/q+1
InChI_3D	1S/C6H14N2O2/c1-4(7)2-3-5(8)6(9)10/h4-5H,2-3,7-8H2,1H3,(H,9,10)/p+2/t4-,5-/m1/s1
AuxInfo	1/1/N:2,4,3,6,5,1,8,7,9,10/E:(9,10)/F:m/E:m/rA:25cCCCCCCN+N+OO-HHHHHHHHHHHHHHH/rB:;;s3;s1s3;s2s4;s5;s6;d1;s1;s2;s2;s2;s3;s3;s4;s4;s5;s6;s7;s7;s8;s8;s7;s8;/rC:;2.9641,-2.866,0;.366,-1.366,0;1.2321,-1.866,0;-.5,-.866,0;2.0981,-2.366,0;-1.366,-.366,0;2.5981,-1.5,0;1,0,0;-.5,.866,0;2.7141,-3.299,0;3.2141,-2.433,0;3.3971,-3.116,0;.116,-1.799,0;.616,-.933,0;.9821,-2.299,0;1.4821,-1.433,0;-.75,-1.299,0;1.8481,-2.799,0;-1.616,-.799,0;-1.116,.067,0;3.0311,-1.75,0;2.1651,-1.25,0;-1.799,-.116,0;2.8481,-1.067,0;
Duplicates	ChEBI16926_s0_p7;ChEBI57950_s0;ChEBI137487;ChEBI138193_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16926_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16926_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16926_s0_p7.sdf