CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184422_p7 (99144)

Formula C₅H₁₆N₂O

MW 120.19

InChIKey DCPSTLZVUJTDTC-SFTNAORKNA-P

Entry_Date 2023-11-01

Net_Charge 2

Number_Atoms 24

Number_Heavy_Atoms 8

Number_Rings 0

Number_Bonds 23

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 3

HB_Donor 3

HB_Acceptor 1

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -1.2

logP -2.3887

PSA 75.51

MR 35.241

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 301.40399

PM7_Total_Energy_ev -1482.28829

PM7_Electronic_Energy_ev -7483.31641

PM7_Dipole_Debye 7.80872

PM7_Point_Group C1

PM7_HOMO_Energy_ev -17.607

PM7_LUMO_Energy_ev -6.78

PM7_COSMO_Area_square_ang 178.97

PM7_COSMO_Volue_cubic_ang 171.52

PM7_Electron_Affinity_ev 6.78

PM7_Ionization_Energy_ev 17.607

PM7_Energy_Gap_ev 10.827

PM7_Global_Hardness_ev 5.4135

PM7_Global_Softness_ev 0.18472337674332687

PM7_Chemical_Potential_ev -12.1935

PM7_Electronigativity_ev 12.1935

PM7_Back_Donation_Energy_ev -1.353375

PM7_Electrophilicity_ev 13.732469035743973

OPENEYE_Name (5-azaniumyl-3-hydroxy-pentyl)ammonium

SMILES C(C[NH3+])C(CC[NH3+])O

Canonical_SMILES [NH3+]CCC(CC[NH3+])O

InChI 1/C5H14N2O/c6-3-1-5(8)2-4-7/h5,8H,1-4,6-7H2/p+2/fC5H16N2O/h6-7H/q+2

InChI_3D 1S/C5H14N2O/c6-3-1-5(8)2-4-7/h5,8H,1-4,6-7H2/p+2

AuxInfo 1/1/N:1,2,3,4,5,6,7,8/E:(1,2)(3,4)(6,7)/F:m/E:m/rA:24nCCCCCN+N+OHHHHHHHHHHHHHHHH/rB:;s1;s2;s1s2;s3;s4;s5;s1;s1;s2;s2;s3;s3;s4;s4;s5;s6;s6;s7;s7;s8;s6;s7;/rC:;-2,0,0;1,0,0;-3,0,0;-1,0,0;1,-1,0;-4,0,0;-1,-1,0;0,-.5,0;0,.5,0;-2,-.5,0;-2,.5,0;1.5,0,0;1,.5,0;-3,-.5,0;-3,.5,0;-1,.5,0;1.5,-1,0;.5,-1,0;-4,-.5,0;-4,.5,0;-.567,-1.25,0;1,-1.5,0;-4.5,0,0;

Duplicates ChEBI184422_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184422_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184422_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184422_p7.sdf

Formula	C₅H₁₆N₂O
MW	120.19
InChIKey	DCPSTLZVUJTDTC-SFTNAORKNA-P
Entry_Date	2023-11-01
Net_Charge	2
Number_Atoms	24
Number_Heavy_Atoms	8
Number_Rings	0
Number_Bonds	23
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	3
HB_Donor	3
HB_Acceptor	1
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-1.2
logP	-2.3887
PSA	75.51
MR	35.241
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	301.40399
PM7_Total_Energy_ev	-1482.28829
PM7_Electronic_Energy_ev	-7483.31641
PM7_Dipole_Debye	7.80872
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-17.607
PM7_LUMO_Energy_ev	-6.78
PM7_COSMO_Area_square_ang	178.97
PM7_COSMO_Volue_cubic_ang	171.52
PM7_Electron_Affinity_ev	6.78
PM7_Ionization_Energy_ev	17.607
PM7_Energy_Gap_ev	10.827
PM7_Global_Hardness_ev	5.4135
PM7_Global_Softness_ev	0.18472337674332687
PM7_Chemical_Potential_ev	-12.1935
PM7_Electronigativity_ev	12.1935
PM7_Back_Donation_Energy_ev	-1.353375
PM7_Electrophilicity_ev	13.732469035743973
OPENEYE_Name	(5-azaniumyl-3-hydroxy-pentyl)ammonium
SMILES	C(C[NH3+])C(CC[NH3+])O
Canonical_SMILES	[NH3+]CCC(CC[NH3+])O
InChI	1/C5H14N2O/c6-3-1-5(8)2-4-7/h5,8H,1-4,6-7H2/p+2/fC5H16N2O/h6-7H/q+2
InChI_3D	1S/C5H14N2O/c6-3-1-5(8)2-4-7/h5,8H,1-4,6-7H2/p+2
AuxInfo	1/1/N:1,2,3,4,5,6,7,8/E:(1,2)(3,4)(6,7)/F:m/E:m/rA:24nCCCCCN+N+OHHHHHHHHHHHHHHHH/rB:;s1;s2;s1s2;s3;s4;s5;s1;s1;s2;s2;s3;s3;s4;s4;s5;s6;s6;s7;s7;s8;s6;s7;/rC:;-2,0,0;1,0,0;-3,0,0;-1,0,0;1,-1,0;-4,0,0;-1,-1,0;0,-.5,0;0,.5,0;-2,-.5,0;-2,.5,0;1.5,0,0;1,.5,0;-3,-.5,0;-3,.5,0;-1,.5,0;1.5,-1,0;.5,-1,0;-4,-.5,0;-4,.5,0;-.567,-1.25,0;1,-1.5,0;-4.5,0,0;
Duplicates	ChEBI184422_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184422_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184422_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184422_p7.sdf