CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI32550_p0 (10336)

Formula C₆H₁₃N₂O₂

MW 145.18

InChIKey KDXKERNSBIXSRK-QNCFWMLQNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 24

Number_Heavy_Atoms 10

Number_Rings 0

Number_Bonds 23

Rotat_Bonds 6

Unbranched_Chain 5

Chiral_Centers 1

ONatoms 4

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -2.59

logP 0.9279

PSA 89.34

MR 38.1426

ABS 0.56

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -134.84271

PM7_Total_Energy_ev -1877.81121

PM7_Electronic_Energy_ev -9192.85931

PM7_Dipole_Debye 9.73606

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.533

PM7_LUMO_Energy_ev 5.895

PM7_COSMO_Area_square_ang 192.42

PM7_COSMO_Volue_cubic_ang 191.7

PM7_Electron_Affinity_ev -5.895

PM7_Ionization_Energy_ev 4.533

PM7_Energy_Gap_ev 10.428

PM7_Global_Hardness_ev 5.214

PM7_Global_Softness_ev 0.19179133103183735

PM7_Chemical_Potential_ev 0.681

PM7_Electronigativity_ev -0.681

PM7_Back_Donation_Energy_ev -1.3035

PM7_Electrophilicity_ev 0.044472669735327965

OPENEYE_Name (2~{S})-2,6-diaminohexanoate

SMILES C(=O)(C(CCCCN)N)[O-]

Canonical_SMILES NCCCC[C@@H](C(=O)O)N

InChI 1/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)/p-1/fC6H13N2O2/q-1

InChI_3D 1S/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)/t5-/m0/s1

AuxInfo 1/1/N:2,3,4,5,6,1,7,8,9,10/E:(9,10)/F:m/E:m/rA:23cCCCCCCNNO-OHHHHHHHHHHHHH/rB:;s2;s2;s3;s1s4;s5;s6;s1;d1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s7;s7;s8;s8;/rC:;1.2321,-1.866,0;2.0981,-2.366,0;.366,-1.366,0;2.9641,-2.866,0;-.5,-.866,0;3.8301,-3.366,0;-1.366,-.366,0;-.5,.866,0;1,0,0;.9821,-2.299,0;1.4821,-1.433,0;2.3481,-1.933,0;1.8481,-2.799,0;.116,-1.799,0;.616,-.933,0;3.2141,-2.433,0;2.7141,-3.299,0;-.75,-1.299,0;4.2631,-3.116,0;3.8301,-3.866,0;-1.799,-.616,0;-1.366,.134,0;

Duplicates ChEBI32550_p0;ChEBI32556_p0;ChEBI32563_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032500-0000032749/ChEBI32550_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032500-0000032749/ChEBI32550_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032500-0000032749/ChEBI32550_p0.sdf

Formula	C₆H₁₃N₂O₂
MW	145.18
InChIKey	KDXKERNSBIXSRK-QNCFWMLQNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	24
Number_Heavy_Atoms	10
Number_Rings	0
Number_Bonds	23
Rotat_Bonds	6
Unbranched_Chain	5
Chiral_Centers	1
ONatoms	4
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-2.59
logP	0.9279
PSA	89.34
MR	38.1426
ABS	0.56
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-134.84271
PM7_Total_Energy_ev	-1877.81121
PM7_Electronic_Energy_ev	-9192.85931
PM7_Dipole_Debye	9.73606
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.533
PM7_LUMO_Energy_ev	5.895
PM7_COSMO_Area_square_ang	192.42
PM7_COSMO_Volue_cubic_ang	191.7
PM7_Electron_Affinity_ev	-5.895
PM7_Ionization_Energy_ev	4.533
PM7_Energy_Gap_ev	10.428
PM7_Global_Hardness_ev	5.214
PM7_Global_Softness_ev	0.19179133103183735
PM7_Chemical_Potential_ev	0.681
PM7_Electronigativity_ev	-0.681
PM7_Back_Donation_Energy_ev	-1.3035
PM7_Electrophilicity_ev	0.044472669735327965
OPENEYE_Name	(2~{S})-2,6-diaminohexanoate
SMILES	C(=O)(C(CCCCN)N)[O-]
Canonical_SMILES	NCCCC[C@@H](C(=O)O)N
InChI	1/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)/p-1/fC6H13N2O2/q-1
InChI_3D	1S/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)/t5-/m0/s1
AuxInfo	1/1/N:2,3,4,5,6,1,7,8,9,10/E:(9,10)/F:m/E:m/rA:23cCCCCCCNNO-OHHHHHHHHHHHHH/rB:;s2;s2;s3;s1s4;s5;s6;s1;d1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s7;s7;s8;s8;/rC:;1.2321,-1.866,0;2.0981,-2.366,0;.366,-1.366,0;2.9641,-2.866,0;-.5,-.866,0;3.8301,-3.366,0;-1.366,-.366,0;-.5,.866,0;1,0,0;.9821,-2.299,0;1.4821,-1.433,0;2.3481,-1.933,0;1.8481,-2.799,0;.116,-1.799,0;.616,-.933,0;3.2141,-2.433,0;2.7141,-3.299,0;-.75,-1.299,0;4.2631,-3.116,0;3.8301,-3.866,0;-1.799,-.616,0;-1.366,.134,0;
Duplicates	ChEBI32550_p0;ChEBI32556_p0;ChEBI32563_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032500-0000032749/ChEBI32550_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032500-0000032749/ChEBI32550_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032500-0000032749/ChEBI32550_p0.sdf