CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI50440_p0 (14410)

Formula C₅H₁₄N₂O

MW 118.18

InChIKey LXKZVBUBAAGCLE-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 22

Number_Heavy_Atoms 8

Number_Rings 0

Number_Bonds 21

Rotat_Bonds 6

Unbranched_Chain 8

Chiral_Centers 0

ONatoms 3

HB_Donor 3

HB_Acceptor 1

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -0.25

logP 1.1854

PSA 58.28

MR 32.3876

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -30.26133

PM7_Total_Energy_ev -1470.0307

PM7_Electronic_Energy_ev -6844.11003

PM7_Dipole_Debye 2.82163

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.574

PM7_LUMO_Energy_ev 1.817

PM7_COSMO_Area_square_ang 177.82

PM7_COSMO_Volue_cubic_ang 167.79

PM7_Electron_Affinity_ev -1.817

PM7_Ionization_Energy_ev 9.574

PM7_Energy_Gap_ev 11.391

PM7_Global_Hardness_ev 5.6955

PM7_Global_Softness_ev 0.17557721007813185

PM7_Chemical_Potential_ev -3.8785

PM7_Electronigativity_ev 3.8785

PM7_Back_Donation_Energy_ev -1.423875

PM7_Electrophilicity_ev 1.3205831138618207

OPENEYE_Name ~{N}-(5-aminopentyl)hydroxylamine

SMILES C(CCN)CCNO

Canonical_SMILES NCCCCCNO

InChI 1/C5H14N2O/c6-4-2-1-3-5-7-8/h7-8H,1-6H2

InChI_3D 1S/C5H14N2O/c6-4-2-1-3-5-7-8/h7-8H,1-6H2

AuxInfo 1/0/N:1,2,3,4,5,6,7,8/rA:22nCCCCCNNOHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4;s5;s7;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;/rC:;1,0,0;-1,0,0;2,0,0;-2,0,0;3,0,0;-3,0,0;-3.5,-.866,0;0,-.5,0;0,.5,0;1,.5,0;1,-.5,0;-1,-.5,0;-1,.5,0;2,.5,0;2,-.5,0;-2,-.5,0;-2,.5,0;3.25,.433,0;3.25,-.433,0;-3.25,.433,0;-4,-.866,0;

Duplicates ChEBI50440_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050250-0000050499/ChEBI50440_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050250-0000050499/ChEBI50440_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050250-0000050499/ChEBI50440_p0.sdf

Formula	C₅H₁₄N₂O
MW	118.18
InChIKey	LXKZVBUBAAGCLE-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	22
Number_Heavy_Atoms	8
Number_Rings	0
Number_Bonds	21
Rotat_Bonds	6
Unbranched_Chain	8
Chiral_Centers	0
ONatoms	3
HB_Donor	3
HB_Acceptor	1
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-0.25
logP	1.1854
PSA	58.28
MR	32.3876
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-30.26133
PM7_Total_Energy_ev	-1470.0307
PM7_Electronic_Energy_ev	-6844.11003
PM7_Dipole_Debye	2.82163
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.574
PM7_LUMO_Energy_ev	1.817
PM7_COSMO_Area_square_ang	177.82
PM7_COSMO_Volue_cubic_ang	167.79
PM7_Electron_Affinity_ev	-1.817
PM7_Ionization_Energy_ev	9.574
PM7_Energy_Gap_ev	11.391
PM7_Global_Hardness_ev	5.6955
PM7_Global_Softness_ev	0.17557721007813185
PM7_Chemical_Potential_ev	-3.8785
PM7_Electronigativity_ev	3.8785
PM7_Back_Donation_Energy_ev	-1.423875
PM7_Electrophilicity_ev	1.3205831138618207
OPENEYE_Name	~{N}-(5-aminopentyl)hydroxylamine
SMILES	C(CCN)CCNO
Canonical_SMILES	NCCCCCNO
InChI	1/C5H14N2O/c6-4-2-1-3-5-7-8/h7-8H,1-6H2
InChI_3D	1S/C5H14N2O/c6-4-2-1-3-5-7-8/h7-8H,1-6H2
AuxInfo	1/0/N:1,2,3,4,5,6,7,8/rA:22nCCCCCNNOHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4;s5;s7;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;/rC:;1,0,0;-1,0,0;2,0,0;-2,0,0;3,0,0;-3,0,0;-3.5,-.866,0;0,-.5,0;0,.5,0;1,.5,0;1,-.5,0;-1,-.5,0;-1,.5,0;2,.5,0;2,-.5,0;-2,-.5,0;-2,.5,0;3.25,.433,0;3.25,-.433,0;-3.25,.433,0;-4,-.866,0;
Duplicates	ChEBI50440_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050250-0000050499/ChEBI50440_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050250-0000050499/ChEBI50440_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050250-0000050499/ChEBI50440_p0.sdf