CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI21282_p0 (7302)

Formula C₆H₁₃N₂O₂

MW 145.18

InChIKey NGDLSXMSQYUVSJ-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 5

Unbranched_Chain 1

Chiral_Centers 2

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 -2.62

logP 0.9263

PSA 89.34

MR 38.1426

ABS 0.56

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -134.06156

PM7_Total_Energy_ev -1877.76602

PM7_Electronic_Energy_ev -9469.02318

PM7_Dipole_Debye 8.69576

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.627

PM7_LUMO_Energy_ev 6.498

PM7_COSMO_Area_square_ang 186.13

PM7_COSMO_Volue_cubic_ang 192.05

PM7_Electron_Affinity_ev -6.498

PM7_Ionization_Energy_ev 4.627

PM7_Energy_Gap_ev 11.125

PM7_Global_Hardness_ev 5.5625

PM7_Global_Softness_ev 0.1797752808988764

PM7_Chemical_Potential_ev 0.9355

PM7_Electronigativity_ev -0.9355

PM7_Back_Donation_Energy_ev -1.390625

PM7_Electrophilicity_ev 0.07866608988764046

OPENEYE_Name (3~{S},5~{S})-3,5-diaminohexanoate

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

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

InChI 1/C6H14N2O2/c1-4(7)2-5(8)3-6(9)10/h4-5H,2-3,7-8H2,1H3,(H,9,10)/p-1/fC6H13N2O2/q-1

InChI_3D 1S/C6H14N2O2/c1-4(7)2-5(8)3-6(9)10/h4-5H,2-3,7-8H2,1H3,(H,9,10)/t4-,5-/m0/s1

AuxInfo 1/1/N:2,4,3,5,6,1,7,8,9,10/E:(9,10)/F:m/E:m/rA:23cCCCCCCNNO-OHHHHHHHHHHHHH/rB:;s1;;s2s4;s3s4;s5;s6;s1;d1;s2;s2;s2;s3;s3;s4;s4;s5;s6;s7;s7;s8;s8;/rC:;-2.5,-4.3301,0;-.5,-.866,0;-1.5,-2.5981,0;-2,-3.4641,0;-1,-1.7321,0;-2.866,-2.9641,0;-.134,-2.2321,0;-.5,.866,0;1,0,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-2.75,-4.7631,0;-.067,-1.116,0;-.933,-.616,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-1.567,-3.7141,0;-1.433,-1.4821,0;-3.299,-3.2141,0;-2.866,-2.4641,0;.299,-1.9821,0;-.134,-2.7321,0;

Duplicates ChEBI21282_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000021250-0000021499/ChEBI21282_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000021250-0000021499/ChEBI21282_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000021250-0000021499/ChEBI21282_p0.sdf

Formula	C₆H₁₃N₂O₂
MW	145.18
InChIKey	NGDLSXMSQYUVSJ-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	5
Unbranched_Chain	1
Chiral_Centers	2
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	-2.62
logP	0.9263
PSA	89.34
MR	38.1426
ABS	0.56
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-134.06156
PM7_Total_Energy_ev	-1877.76602
PM7_Electronic_Energy_ev	-9469.02318
PM7_Dipole_Debye	8.69576
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.627
PM7_LUMO_Energy_ev	6.498
PM7_COSMO_Area_square_ang	186.13
PM7_COSMO_Volue_cubic_ang	192.05
PM7_Electron_Affinity_ev	-6.498
PM7_Ionization_Energy_ev	4.627
PM7_Energy_Gap_ev	11.125
PM7_Global_Hardness_ev	5.5625
PM7_Global_Softness_ev	0.1797752808988764
PM7_Chemical_Potential_ev	0.9355
PM7_Electronigativity_ev	-0.9355
PM7_Back_Donation_Energy_ev	-1.390625
PM7_Electrophilicity_ev	0.07866608988764046
OPENEYE_Name	(3~{S},5~{S})-3,5-diaminohexanoate
SMILES	C(=O)(CC(CC(C)N)N)[O-]
Canonical_SMILES	C[C@@H](C[C@@H](CC(=O)O)N)N
InChI	1/C6H14N2O2/c1-4(7)2-5(8)3-6(9)10/h4-5H,2-3,7-8H2,1H3,(H,9,10)/p-1/fC6H13N2O2/q-1
InChI_3D	1S/C6H14N2O2/c1-4(7)2-5(8)3-6(9)10/h4-5H,2-3,7-8H2,1H3,(H,9,10)/t4-,5-/m0/s1
AuxInfo	1/1/N:2,4,3,5,6,1,7,8,9,10/E:(9,10)/F:m/E:m/rA:23cCCCCCCNNO-OHHHHHHHHHHHHH/rB:;s1;;s2s4;s3s4;s5;s6;s1;d1;s2;s2;s2;s3;s3;s4;s4;s5;s6;s7;s7;s8;s8;/rC:;-2.5,-4.3301,0;-.5,-.866,0;-1.5,-2.5981,0;-2,-3.4641,0;-1,-1.7321,0;-2.866,-2.9641,0;-.134,-2.2321,0;-.5,.866,0;1,0,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-2.75,-4.7631,0;-.067,-1.116,0;-.933,-.616,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-1.567,-3.7141,0;-1.433,-1.4821,0;-3.299,-3.2141,0;-2.866,-2.4641,0;.299,-1.9821,0;-.134,-2.7321,0;
Duplicates	ChEBI21282_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000021250-0000021499/ChEBI21282_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000021250-0000021499/ChEBI21282_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000021250-0000021499/ChEBI21282_p0.sdf