CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI904_s0_p7 (219)

Formula C₅H₁₃N₂O₂

MW 133.17

InChIKey PCEJMSIIDXUDSN-POKREHJSNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 23

Number_Heavy_Atoms 9

Number_Rings 0

Number_Bonds 22

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 4

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -3.05

logP -2.298

PSA 92.58

MR 35.851

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 61.91668

PM7_Total_Energy_ev -1746.1104

PM7_Electronic_Energy_ev -8765.95903

PM7_Dipole_Debye 9.34985

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.908

PM7_LUMO_Energy_ev -3.459

PM7_COSMO_Area_square_ang 167.85

PM7_COSMO_Volue_cubic_ang 167.09

PM7_Electron_Affinity_ev 3.459

PM7_Ionization_Energy_ev 13.908

PM7_Energy_Gap_ev 10.449

PM7_Global_Hardness_ev 5.2245

PM7_Global_Softness_ev 0.19140587616039811

PM7_Chemical_Potential_ev -8.6835

PM7_Electronigativity_ev 8.6835

PM7_Back_Donation_Energy_ev -1.306125

PM7_Electrophilicity_ev 7.216305124892334

OPENEYE_Name (2~{S},4~{R})-2,4-bis(azaniumyl)pentanoate

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

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

InChI 1/C5H12N2O2/c1-3(6)2-4(7)5(8)9/h3-4H,2,6-7H2,1H3,(H,8,9)/p+1/fC5H13N2O2/h6-7H/q+1

InChI_3D 1S/C5H12N2O2/c1-3(6)2-4(7)5(8)9/h3-4H,2,6-7H2,1H3,(H,8,9)/p+2/t3-,4+/m1/s1

AuxInfo 1/1/N:2,3,5,4,1,7,6,8,9/E:(8,9)/F:m/E:m/rA:22cCCCCCN+N+OO-HHHHHHHHHHHHH/rB:;;s1s3;s2s3;s4;s5;d1;s1;s2;s2;s2;s3;s3;s4;s5;s6;s6;s7;s7;s6;s7;/rC:;2.0981,-2.366,0;.366,-1.366,0;-.5,-.866,0;1.2321,-1.866,0;-1.366,-.366,0;.7321,-2.7321,0;1,0,0;-.5,.866,0;2.3481,-1.933,0;1.8481,-2.799,0;2.5311,-2.616,0;.616,-.933,0;.116,-1.799,0;-.75,-1.299,0;1.4821,-1.433,0;-1.616,-.799,0;-1.116,.067,0;.299,-2.4821,0;1.1651,-2.9821,0;-1.799,-.116,0;.4821,-3.1651,0;

Duplicates ChEBI904_s0_p7;ChEBI4280_p7;ChEBI15601_p7;ChEBI16594_s0_p7;ChEBI58697;ChEBI58935_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/ChEBI904_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/ChEBI904_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/ChEBI904_s0_p7.sdf

Formula	C₅H₁₃N₂O₂
MW	133.17
InChIKey	PCEJMSIIDXUDSN-POKREHJSNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	23
Number_Heavy_Atoms	9
Number_Rings	0
Number_Bonds	22
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	4
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-3.05
logP	-2.298
PSA	92.58
MR	35.851
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	61.91668
PM7_Total_Energy_ev	-1746.1104
PM7_Electronic_Energy_ev	-8765.95903
PM7_Dipole_Debye	9.34985
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.908
PM7_LUMO_Energy_ev	-3.459
PM7_COSMO_Area_square_ang	167.85
PM7_COSMO_Volue_cubic_ang	167.09
PM7_Electron_Affinity_ev	3.459
PM7_Ionization_Energy_ev	13.908
PM7_Energy_Gap_ev	10.449
PM7_Global_Hardness_ev	5.2245
PM7_Global_Softness_ev	0.19140587616039811
PM7_Chemical_Potential_ev	-8.6835
PM7_Electronigativity_ev	8.6835
PM7_Back_Donation_Energy_ev	-1.306125
PM7_Electrophilicity_ev	7.216305124892334
OPENEYE_Name	(2~{S},4~{R})-2,4-bis(azaniumyl)pentanoate
SMILES	C(=O)(C(CC(C)[NH3+])[NH3+])[O-]
Canonical_SMILES	C[C@@H]([NH3+])C[C@H]([NH3+])C(=O)O
InChI	1/C5H12N2O2/c1-3(6)2-4(7)5(8)9/h3-4H,2,6-7H2,1H3,(H,8,9)/p+1/fC5H13N2O2/h6-7H/q+1
InChI_3D	1S/C5H12N2O2/c1-3(6)2-4(7)5(8)9/h3-4H,2,6-7H2,1H3,(H,8,9)/p+2/t3-,4+/m1/s1
AuxInfo	1/1/N:2,3,5,4,1,7,6,8,9/E:(8,9)/F:m/E:m/rA:22cCCCCCN+N+OO-HHHHHHHHHHHHH/rB:;;s1s3;s2s3;s4;s5;d1;s1;s2;s2;s2;s3;s3;s4;s5;s6;s6;s7;s7;s6;s7;/rC:;2.0981,-2.366,0;.366,-1.366,0;-.5,-.866,0;1.2321,-1.866,0;-1.366,-.366,0;.7321,-2.7321,0;1,0,0;-.5,.866,0;2.3481,-1.933,0;1.8481,-2.799,0;2.5311,-2.616,0;.616,-.933,0;.116,-1.799,0;-.75,-1.299,0;1.4821,-1.433,0;-1.616,-.799,0;-1.116,.067,0;.299,-2.4821,0;1.1651,-2.9821,0;-1.799,-.116,0;.4821,-3.1651,0;
Duplicates	ChEBI904_s0_p7;ChEBI4280_p7;ChEBI15601_p7;ChEBI16594_s0_p7;ChEBI58697;ChEBI58935_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/ChEBI904_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/ChEBI904_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000750-0000000999/ChEBI904_s0_p7.sdf