CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI31130_p7 (9138)

Formula C₅H₁₂NO

MW 102.16

InChIKey SZBGXBOFCGNPEU-SEBUQUFSNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 19

Number_Heavy_Atoms 7

Number_Rings 0

Number_Bonds 18

Rotat_Bonds 4

Unbranched_Chain 7

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 0.13

logP -0.4025

PSA 44.71

MR 30.3141

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 107.03709

PM7_Total_Energy_ev -1250.85482

PM7_Electronic_Energy_ev -5472.14172

PM7_Dipole_Debye 15.74004

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -12.834

PM7_LUMO_Energy_ev -4.155

PM7_COSMO_Area_square_ang 157.65

PM7_COSMO_Volue_cubic_ang 146.32

PM7_Electron_Affinity_ev 4.155

PM7_Ionization_Energy_ev 12.834

PM7_Energy_Gap_ev 8.679

PM7_Global_Hardness_ev 4.3395

PM7_Global_Softness_ev 0.23044129508007835

PM7_Chemical_Potential_ev -8.4945

PM7_Electronigativity_ev 8.4945

PM7_Back_Donation_Energy_ev -1.084875

PM7_Electrophilicity_ev 8.313922139647424

OPENEYE_Name 5-oxopentylammonium

SMILES C(=O)CCCC[NH3+]

Canonical_SMILES O=CCCCC[NH3+]

InChI 1/C5H11NO/c6-4-2-1-3-5-7/h5H,1-4,6H2/p+1/fC5H12NO/h6H/q+1

InChI_3D 1S/C5H11NO/c6-4-2-1-3-5-7/h5H,1-4,6H2/p+1

AuxInfo 1/1/N:3,4,2,5,1,6,7/F:m/rA:19nCCCCCN+OHHHHHHHHHHHH/rB:s1;s2;s3;s4;s5;d1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s6;/rC:;-.5,-.866,0;-1,-1.7321,0;-1.5,-2.5981,0;-2,-3.4641,0;-2.5,-4.3301,0;1,0,0;-.25,.433,0;-.933,-.616,0;-.067,-1.116,0;-1.433,-1.4821,0;-.567,-1.9821,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-2.067,-4.5801,0;-2.933,-4.0801,0;-2.75,-4.7631,0;

Duplicates ChEBI31130_p7;ChEBI144896

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31130_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31130_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31130_p7.sdf

Formula	C₅H₁₂NO
MW	102.16
InChIKey	SZBGXBOFCGNPEU-SEBUQUFSNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	19
Number_Heavy_Atoms	7
Number_Rings	0
Number_Bonds	18
Rotat_Bonds	4
Unbranched_Chain	7
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	0.13
logP	-0.4025
PSA	44.71
MR	30.3141
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	107.03709
PM7_Total_Energy_ev	-1250.85482
PM7_Electronic_Energy_ev	-5472.14172
PM7_Dipole_Debye	15.74004
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-12.834
PM7_LUMO_Energy_ev	-4.155
PM7_COSMO_Area_square_ang	157.65
PM7_COSMO_Volue_cubic_ang	146.32
PM7_Electron_Affinity_ev	4.155
PM7_Ionization_Energy_ev	12.834
PM7_Energy_Gap_ev	8.679
PM7_Global_Hardness_ev	4.3395
PM7_Global_Softness_ev	0.23044129508007835
PM7_Chemical_Potential_ev	-8.4945
PM7_Electronigativity_ev	8.4945
PM7_Back_Donation_Energy_ev	-1.084875
PM7_Electrophilicity_ev	8.313922139647424
OPENEYE_Name	5-oxopentylammonium
SMILES	C(=O)CCCC[NH3+]
Canonical_SMILES	O=CCCCC[NH3+]
InChI	1/C5H11NO/c6-4-2-1-3-5-7/h5H,1-4,6H2/p+1/fC5H12NO/h6H/q+1
InChI_3D	1S/C5H11NO/c6-4-2-1-3-5-7/h5H,1-4,6H2/p+1
AuxInfo	1/1/N:3,4,2,5,1,6,7/F:m/rA:19nCCCCCN+OHHHHHHHHHHHH/rB:s1;s2;s3;s4;s5;d1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s6;/rC:;-.5,-.866,0;-1,-1.7321,0;-1.5,-2.5981,0;-2,-3.4641,0;-2.5,-4.3301,0;1,0,0;-.25,.433,0;-.933,-.616,0;-.067,-1.116,0;-1.433,-1.4821,0;-.567,-1.9821,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-2.067,-4.5801,0;-2.933,-4.0801,0;-2.75,-4.7631,0;
Duplicates	ChEBI31130_p7;ChEBI144896
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31130_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31130_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000031000-0000031249/ChEBI31130_p7.sdf