CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189186_p0 (103435)

Formula C₆H₁₆N₂O

MW 132.21

InChIKey LTGPFZWZZNUIIK-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 9

Number_Rings 0

Number_Bonds 24

Rotat_Bonds 6

Unbranched_Chain 5

Chiral_Centers 1

ONatoms 3

HB_Donor 3

HB_Acceptor 1

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -0.71

logP 0.8356

PSA 72.27

MR 37.5326

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -55.26269

PM7_Total_Energy_ev -1620.84893

PM7_Electronic_Energy_ev -8218.27745

PM7_Dipole_Debye 4.17099

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.457

PM7_LUMO_Energy_ev 2.438

PM7_COSMO_Area_square_ang 193.93

PM7_COSMO_Volue_cubic_ang 189.26

PM7_Electron_Affinity_ev -2.438

PM7_Ionization_Energy_ev 9.457

PM7_Energy_Gap_ev 11.895

PM7_Global_Hardness_ev 5.9475

PM7_Global_Softness_ev 0.16813787305590586

PM7_Chemical_Potential_ev -3.5095

PM7_Electronigativity_ev 3.5095

PM7_Back_Donation_Energy_ev -1.486875

PM7_Electrophilicity_ev 1.0354426439680537

OPENEYE_Name (2~{S})-2,6-diaminohexan-1-ol

SMILES C(CCN)CC(CO)N

Canonical_SMILES NCCCC[C@@H](CO)N

InChI 1/C6H16N2O/c7-4-2-1-3-6(8)5-9/h6,9H,1-5,7-8H2

InChI_3D 1S/C6H16N2O/c7-4-2-1-3-6(8)5-9/h6,9H,1-5,7-8H2/t6-/m0/s1

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9/rA:25cCCCCCCNNOHHHHHHHHHHHHHHHH/rB:s1;s1;s2;;s3s5;s4;s6;s5;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s7;s7;s8;s8;s9;/rC:;1,0,0;-1,0,0;2,0,0;-3,0,0;-2,0,0;3,0,0;-2,1,0;-4,0,0;0,-.5,0;0,.5,0;1,.5,0;1,-.5,0;-1,.5,0;-1,-.5,0;2,.5,0;2,-.5,0;-3,.5,0;-3,-.5,0;-2,-.5,0;3.25,.433,0;3.25,-.433,0;-1.567,1.25,0;-2.433,1.25,0;-4.25,.433,0;

Duplicates ChEBI189186_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189186_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189186_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189186_p0.sdf

Formula	C₆H₁₆N₂O
MW	132.21
InChIKey	LTGPFZWZZNUIIK-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	9
Number_Rings	0
Number_Bonds	24
Rotat_Bonds	6
Unbranched_Chain	5
Chiral_Centers	1
ONatoms	3
HB_Donor	3
HB_Acceptor	1
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-0.71
logP	0.8356
PSA	72.27
MR	37.5326
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-55.26269
PM7_Total_Energy_ev	-1620.84893
PM7_Electronic_Energy_ev	-8218.27745
PM7_Dipole_Debye	4.17099
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.457
PM7_LUMO_Energy_ev	2.438
PM7_COSMO_Area_square_ang	193.93
PM7_COSMO_Volue_cubic_ang	189.26
PM7_Electron_Affinity_ev	-2.438
PM7_Ionization_Energy_ev	9.457
PM7_Energy_Gap_ev	11.895
PM7_Global_Hardness_ev	5.9475
PM7_Global_Softness_ev	0.16813787305590586
PM7_Chemical_Potential_ev	-3.5095
PM7_Electronigativity_ev	3.5095
PM7_Back_Donation_Energy_ev	-1.486875
PM7_Electrophilicity_ev	1.0354426439680537
OPENEYE_Name	(2~{S})-2,6-diaminohexan-1-ol
SMILES	C(CCN)CC(CO)N
Canonical_SMILES	NCCCC[C@@H](CO)N
InChI	1/C6H16N2O/c7-4-2-1-3-6(8)5-9/h6,9H,1-5,7-8H2
InChI_3D	1S/C6H16N2O/c7-4-2-1-3-6(8)5-9/h6,9H,1-5,7-8H2/t6-/m0/s1
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9/rA:25cCCCCCCNNOHHHHHHHHHHHHHHHH/rB:s1;s1;s2;;s3s5;s4;s6;s5;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s7;s7;s8;s8;s9;/rC:;1,0,0;-1,0,0;2,0,0;-3,0,0;-2,0,0;3,0,0;-2,1,0;-4,0,0;0,-.5,0;0,.5,0;1,.5,0;1,-.5,0;-1,.5,0;-1,-.5,0;2,.5,0;2,-.5,0;-3,.5,0;-3,-.5,0;-2,-.5,0;3.25,.433,0;3.25,-.433,0;-1.567,1.25,0;-2.433,1.25,0;-4.25,.433,0;
Duplicates	ChEBI189186_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189186_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189186_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189186_p0.sdf