CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI32552 (10337)

Formula C₆H₁₆N₂O₂

MW 148.2

InChIKey KDXKERNSBIXSRK-YXJPZPKANA-P

Entry_Date 2023-11-01

Net_Charge 2

Number_Atoms 26

Number_Heavy_Atoms 10

Number_Rings 0

Number_Bonds 25

Rotat_Bonds 6

Unbranched_Chain 5

Chiral_Centers 1

ONatoms 4

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -3.31

logP -1.9063

PSA 92.58

MR 40.658

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 261.34523

PM7_Total_Energy_ev -1900.61125

PM7_Electronic_Energy_ev -9960.87712

PM7_Dipole_Debye 13.07777

PM7_Point_Group C1

PM7_HOMO_Energy_ev -18.052

PM7_LUMO_Energy_ev -6.875

PM7_COSMO_Area_square_ang 199.78

PM7_COSMO_Volue_cubic_ang 199.05

PM7_Electron_Affinity_ev 6.875

PM7_Ionization_Energy_ev 18.052

PM7_Energy_Gap_ev 11.177

PM7_Global_Hardness_ev 5.5885

PM7_Global_Softness_ev 0.17893889236825625

PM7_Chemical_Potential_ev -12.4635

PM7_Electronigativity_ev 12.4635

PM7_Back_Donation_Energy_ev -1.397125

PM7_Electrophilicity_ev 13.89807929229668

OPENEYE_Name [(1~{S})-5-azaniumyl-1-carboxy-pentyl]ammonium

SMILES C(=O)(C(CCCC[NH3+])[NH3+])O

Canonical_SMILES [NH3+]CCCC[C@@H](C(=O)O)[NH3+]

InChI 1/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)/p+2/fC6H16N2O2/h7-9H/q+2

InChI_3D 1S/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)/p+2/t5-/m0/s1

AuxInfo 1/1/N:2,3,4,5,6,1,7,8,9,10/E:(9,10)/F:2,3,4,5,6,1,7,8,10,9/rA:26cCCCCCCN+N+OOHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s1s4;s5;s6;d1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s7;s7;s7;s8;s8;s8;s10;/rC:;-2.2321,.134,0;-3.0981,.634,0;-1.366,-.366,0;-3.9641,1.134,0;-.5,-.866,0;-4.8301,1.634,0;.366,-1.366,0;1,0,0;-.5,.866,0;-2.4821,-.299,0;-1.9821,.567,0;-2.8481,1.067,0;-3.3481,.201,0;-1.616,-.799,0;-1.116,.067,0;-3.7141,1.567,0;-4.2141,.701,0;-.75,-1.299,0;-4.5801,2.067,0;-5.0801,1.201,0;-5.2631,1.884,0;.116,-1.799,0;.616,-.933,0;.799,-1.616,0;-.25,1.299,0;

Duplicates ChEBI32552;ChEBI32558;ChEBI32565_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032500-0000032749/ChEBI32552.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032500-0000032749/ChEBI32552.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032500-0000032749/ChEBI32552.sdf

Formula	C₆H₁₆N₂O₂
MW	148.2
InChIKey	KDXKERNSBIXSRK-YXJPZPKANA-P
Entry_Date	2023-11-01
Net_Charge	2
Number_Atoms	26
Number_Heavy_Atoms	10
Number_Rings	0
Number_Bonds	25
Rotat_Bonds	6
Unbranched_Chain	5
Chiral_Centers	1
ONatoms	4
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-3.31
logP	-1.9063
PSA	92.58
MR	40.658
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	261.34523
PM7_Total_Energy_ev	-1900.61125
PM7_Electronic_Energy_ev	-9960.87712
PM7_Dipole_Debye	13.07777
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-18.052
PM7_LUMO_Energy_ev	-6.875
PM7_COSMO_Area_square_ang	199.78
PM7_COSMO_Volue_cubic_ang	199.05
PM7_Electron_Affinity_ev	6.875
PM7_Ionization_Energy_ev	18.052
PM7_Energy_Gap_ev	11.177
PM7_Global_Hardness_ev	5.5885
PM7_Global_Softness_ev	0.17893889236825625
PM7_Chemical_Potential_ev	-12.4635
PM7_Electronigativity_ev	12.4635
PM7_Back_Donation_Energy_ev	-1.397125
PM7_Electrophilicity_ev	13.89807929229668
OPENEYE_Name	[(1~{S})-5-azaniumyl-1-carboxy-pentyl]ammonium
SMILES	C(=O)(C(CCCC[NH3+])[NH3+])O
Canonical_SMILES	[NH3+]CCCC[C@@H](C(=O)O)[NH3+]
InChI	1/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)/p+2/fC6H16N2O2/h7-9H/q+2
InChI_3D	1S/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)/p+2/t5-/m0/s1
AuxInfo	1/1/N:2,3,4,5,6,1,7,8,9,10/E:(9,10)/F:2,3,4,5,6,1,7,8,10,9/rA:26cCCCCCCN+N+OOHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s1s4;s5;s6;d1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s7;s7;s7;s8;s8;s8;s10;/rC:;-2.2321,.134,0;-3.0981,.634,0;-1.366,-.366,0;-3.9641,1.134,0;-.5,-.866,0;-4.8301,1.634,0;.366,-1.366,0;1,0,0;-.5,.866,0;-2.4821,-.299,0;-1.9821,.567,0;-2.8481,1.067,0;-3.3481,.201,0;-1.616,-.799,0;-1.116,.067,0;-3.7141,1.567,0;-4.2141,.701,0;-.75,-1.299,0;-4.5801,2.067,0;-5.0801,1.201,0;-5.2631,1.884,0;.116,-1.799,0;.616,-.933,0;.799,-1.616,0;-.25,1.299,0;
Duplicates	ChEBI32552;ChEBI32558;ChEBI32565_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032500-0000032749/ChEBI32552.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032500-0000032749/ChEBI32552.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032500-0000032749/ChEBI32552.sdf