CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI32573_p0 (10346)

Formula C₆H₁₄N₂O₂

MW 146.19

InChIKey XKZCTFCTOCLUJR-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 24

Number_Heavy_Atoms 10

Number_Rings 0

Number_Bonds 23

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 4

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -1.57

logP 0.013

PSA 89.34

MR 37.7326

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -80.5455

PM7_Total_Energy_ev -1888.7616

PM7_Electronic_Energy_ev -9589.52792

PM7_Dipole_Debye 3.47592

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.783

PM7_LUMO_Energy_ev 0.091

PM7_COSMO_Area_square_ang 192.32

PM7_COSMO_Volue_cubic_ang 194.14

PM7_Electron_Affinity_ev -0.091

PM7_Ionization_Energy_ev 9.783

PM7_Energy_Gap_ev 9.874

PM7_Global_Hardness_ev 4.937

PM7_Global_Softness_ev 0.20255215718047398

PM7_Chemical_Potential_ev -4.846

PM7_Electronigativity_ev 4.846

PM7_Back_Donation_Energy_ev -1.23425

PM7_Electrophilicity_ev 2.3783386672068056

OPENEYE_Name (2~{R},5~{S})-2,6-diamino-5-hydroxy-hexanal

SMILES C(=O)C(CCC(CN)O)N

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

InChI 1/C6H14N2O2/c7-3-6(10)2-1-5(8)4-9/h4-6,10H,1-3,7-8H2

InChI_3D 1S/C6H14N2O2/c7-3-6(10)2-1-5(8)4-9/h4-6,10H,1-3,7-8H2/t5-,6+/m1/s1

AuxInfo 1/0/N:2,3,4,1,5,6,7,8,9,10/rA:24cCCCCCCNNOOHHHHHHHHHHHHHH/rB:;s2;;s1s2;s3s4;s4;s5;d1;s6;s1;s2;s2;s3;s3;s4;s4;s5;s6;s7;s7;s8;s8;s10;/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;1.5981,-3.2321,0;-.25,.433,0;.616,-.933,0;.116,-1.799,0;.9821,-2.299,0;1.4821,-1.433,0;2.7141,-3.299,0;3.2141,-2.433,0;-.75,-1.299,0;2.3481,-1.933,0;3.8301,-3.866,0;4.2631,-3.116,0;-1.366,.134,0;-1.799,-.616,0;1.0981,-3.2321,0;

Duplicates ChEBI32573_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032500-0000032749/ChEBI32573_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032500-0000032749/ChEBI32573_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032500-0000032749/ChEBI32573_p0.sdf

Formula	C₆H₁₄N₂O₂
MW	146.19
InChIKey	XKZCTFCTOCLUJR-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	24
Number_Heavy_Atoms	10
Number_Rings	0
Number_Bonds	23
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	4
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-1.57
logP	0.013
PSA	89.34
MR	37.7326
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-80.5455
PM7_Total_Energy_ev	-1888.7616
PM7_Electronic_Energy_ev	-9589.52792
PM7_Dipole_Debye	3.47592
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.783
PM7_LUMO_Energy_ev	0.091
PM7_COSMO_Area_square_ang	192.32
PM7_COSMO_Volue_cubic_ang	194.14
PM7_Electron_Affinity_ev	-0.091
PM7_Ionization_Energy_ev	9.783
PM7_Energy_Gap_ev	9.874
PM7_Global_Hardness_ev	4.937
PM7_Global_Softness_ev	0.20255215718047398
PM7_Chemical_Potential_ev	-4.846
PM7_Electronigativity_ev	4.846
PM7_Back_Donation_Energy_ev	-1.23425
PM7_Electrophilicity_ev	2.3783386672068056
OPENEYE_Name	(2~{R},5~{S})-2,6-diamino-5-hydroxy-hexanal
SMILES	C(=O)C(CCC(CN)O)N
Canonical_SMILES	NC[C@H](CC[C@H](C=O)N)O
InChI	1/C6H14N2O2/c7-3-6(10)2-1-5(8)4-9/h4-6,10H,1-3,7-8H2
InChI_3D	1S/C6H14N2O2/c7-3-6(10)2-1-5(8)4-9/h4-6,10H,1-3,7-8H2/t5-,6+/m1/s1
AuxInfo	1/0/N:2,3,4,1,5,6,7,8,9,10/rA:24cCCCCCCNNOOHHHHHHHHHHHHHH/rB:;s2;;s1s2;s3s4;s4;s5;d1;s6;s1;s2;s2;s3;s3;s4;s4;s5;s6;s7;s7;s8;s8;s10;/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;1.5981,-3.2321,0;-.25,.433,0;.616,-.933,0;.116,-1.799,0;.9821,-2.299,0;1.4821,-1.433,0;2.7141,-3.299,0;3.2141,-2.433,0;-.75,-1.299,0;2.3481,-1.933,0;3.8301,-3.866,0;4.2631,-3.116,0;-1.366,.134,0;-1.799,-.616,0;1.0981,-3.2321,0;
Duplicates	ChEBI32573_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032500-0000032749/ChEBI32573_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032500-0000032749/ChEBI32573_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032500-0000032749/ChEBI32573_p0.sdf