CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI16855_p7 (5955)

Formula C₆H₁₅N₂O₂

MW 147.2

InChIKey KDXKERNSBIXSRK-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 6

Unbranched_Chain 5

Chiral_Centers 1

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 -2.59

logP -1.9063

PSA 92.58

MR 40.658

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 49.84424

PM7_Total_Energy_ev -1896.37008

PM7_Electronic_Energy_ev -10295.52573

PM7_Dipole_Debye 4.37017

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.532

PM7_LUMO_Energy_ev -2.907

PM7_COSMO_Area_square_ang 180.38

PM7_COSMO_Volue_cubic_ang 187.55

PM7_Electron_Affinity_ev 2.907

PM7_Ionization_Energy_ev 13.532

PM7_Energy_Gap_ev 10.625

PM7_Global_Hardness_ev 5.3125

PM7_Global_Softness_ev 0.18823529411764706

PM7_Chemical_Potential_ev -8.2195

PM7_Electronigativity_ev 8.2195

PM7_Back_Donation_Energy_ev -1.328125

PM7_Electrophilicity_ev 6.3586052

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

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

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

InChI 1/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)/p+1/fC6H15N2O2/h7-8H/q+1

InChI_3D 1S/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)/p+2/t5-/m1/s1

AuxInfo 1/1/N:2,3,4,5,6,1,7,8,9,10/E:(9,10)/F:m/E:m/rA:25cCCCCCCN+N+OO-HHHHHHHHHHHHHHH/rB:;s2;s2;s3;s1s4;s5;s6;d1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s7;s7;s8;s8;s7;s8;/rC:;-2.2321,.134,0;-3.0981,.634,0;-1.366,-.366,0;-3.9641,1.134,0;-.5,-.866,0;-4.8301,1.634,0;.366,-1.366,0;1,0,0;-.5,.866,0;-2.4821,-.299,0;-1.9821,.567,0;-2.8481,1.067,0;-3.3481,.201,0;-1.616,-.799,0;-1.116,.067,0;-3.7141,1.567,0;-4.2141,.701,0;-.75,-1.299,0;-4.5801,2.067,0;-5.0801,1.201,0;.116,-1.799,0;.616,-.933,0;-5.2631,1.884,0;.799,-1.616,0;

Duplicates ChEBI16855_p7;ChEBI32550_p7;ChEBI32556_p7;ChEBI32557;ChEBI32563_s0_p7;ChEBI32564_s0;ChEBI53558_m1_p7;ChEBI53633_m1_p7;ChEBI59297_m2_p7;ChEBI76201_m2_p7;ChEBI133538_p7;ChEBI133951_m2_p7;ChEBI183668_m1_p7;ChEBI194466_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16855_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16855_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16855_p7.sdf

Formula	C₆H₁₅N₂O₂
MW	147.2
InChIKey	KDXKERNSBIXSRK-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	6
Unbranched_Chain	5
Chiral_Centers	1
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	-2.59
logP	-1.9063
PSA	92.58
MR	40.658
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	49.84424
PM7_Total_Energy_ev	-1896.37008
PM7_Electronic_Energy_ev	-10295.52573
PM7_Dipole_Debye	4.37017
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.532
PM7_LUMO_Energy_ev	-2.907
PM7_COSMO_Area_square_ang	180.38
PM7_COSMO_Volue_cubic_ang	187.55
PM7_Electron_Affinity_ev	2.907
PM7_Ionization_Energy_ev	13.532
PM7_Energy_Gap_ev	10.625
PM7_Global_Hardness_ev	5.3125
PM7_Global_Softness_ev	0.18823529411764706
PM7_Chemical_Potential_ev	-8.2195
PM7_Electronigativity_ev	8.2195
PM7_Back_Donation_Energy_ev	-1.328125
PM7_Electrophilicity_ev	6.3586052
OPENEYE_Name	(2~{R})-2,6-bis(azaniumyl)hexanoate
SMILES	C(=O)(C(CCCC[NH3+])[NH3+])[O-]
Canonical_SMILES	[NH3+]CCCC[C@H](C(=O)O)[NH3+]
InChI	1/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)/p+1/fC6H15N2O2/h7-8H/q+1
InChI_3D	1S/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)/p+2/t5-/m1/s1
AuxInfo	1/1/N:2,3,4,5,6,1,7,8,9,10/E:(9,10)/F:m/E:m/rA:25cCCCCCCN+N+OO-HHHHHHHHHHHHHHH/rB:;s2;s2;s3;s1s4;s5;s6;d1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s7;s7;s8;s8;s7;s8;/rC:;-2.2321,.134,0;-3.0981,.634,0;-1.366,-.366,0;-3.9641,1.134,0;-.5,-.866,0;-4.8301,1.634,0;.366,-1.366,0;1,0,0;-.5,.866,0;-2.4821,-.299,0;-1.9821,.567,0;-2.8481,1.067,0;-3.3481,.201,0;-1.616,-.799,0;-1.116,.067,0;-3.7141,1.567,0;-4.2141,.701,0;-.75,-1.299,0;-4.5801,2.067,0;-5.0801,1.201,0;.116,-1.799,0;.616,-.933,0;-5.2631,1.884,0;.799,-1.616,0;
Duplicates	ChEBI16855_p7;ChEBI32550_p7;ChEBI32556_p7;ChEBI32557;ChEBI32563_s0_p7;ChEBI32564_s0;ChEBI53558_m1_p7;ChEBI53633_m1_p7;ChEBI59297_m2_p7;ChEBI76201_m2_p7;ChEBI133538_p7;ChEBI133951_m2_p7;ChEBI183668_m1_p7;ChEBI194466_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16855_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16855_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16855_p7.sdf