CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI46913_s0 (13729)

Formula C₅H₁₄N₂O₂

MW 134.18

InChIKey AHLPHDHHMVZTML-KWJIXWGPNA-P

Entry_Date 2023-11-01

Net_Charge 2

Number_Atoms 23

Number_Heavy_Atoms 9

Number_Rings 0

Number_Bonds 22

Rotat_Bonds 5

Unbranched_Chain 4

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 -3.8

logP -2.2964

PSA 92.58

MR 35.851

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 280.86153

PM7_Total_Energy_ev -1750.02018

PM7_Electronic_Energy_ev -8634.73311

PM7_Dipole_Debye 12.84141

PM7_Point_Group C1

PM7_HOMO_Energy_ev -18.476

PM7_LUMO_Energy_ev -7.456

PM7_COSMO_Area_square_ang 180.24

PM7_COSMO_Volue_cubic_ang 177.37

PM7_Electron_Affinity_ev 7.456

PM7_Ionization_Energy_ev 18.476

PM7_Energy_Gap_ev 11.02

PM7_Global_Hardness_ev 5.51

PM7_Global_Softness_ev 0.18148820326678766

PM7_Chemical_Potential_ev -12.966

PM7_Electronigativity_ev 12.966

PM7_Back_Donation_Energy_ev -1.3775

PM7_Electrophilicity_ev 15.255640290381125

OPENEYE_Name [(1~{S})-4-azaniumyl-1-carboxy-butyl]ammonium

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

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

InChI 1/C5H12N2O2/c6-3-1-2-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)/p+2/fC5H14N2O2/h6-8H/q+2

InChI_3D 1S/C5H12N2O2/c6-3-1-2-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)/p+2/t4-/m0/s1

AuxInfo 1/1/N:2,3,4,5,1,6,7,8,9/E:(8,9)/F:2,3,4,5,1,6,7,9,8/rA:23cCCCCCN+N+OOHHHHHHHHHHHHHH/rB:;s2;s2;s1s3;s4;s5;d1;s1;s2;s2;s3;s3;s4;s4;s5;s6;s6;s6;s7;s7;s7;s9;/rC:;1.2321,-1.866,0;.366,-1.366,0;2.0981,-2.366,0;-.5,-.866,0;2.9641,-2.866,0;-1.366,-.366,0;1,0,0;-.5,.866,0;.9821,-2.299,0;1.4821,-1.433,0;.116,-1.799,0;.616,-.933,0;1.8481,-2.799,0;2.3481,-1.933,0;-.75,-1.299,0;2.7141,-3.299,0;3.2141,-2.433,0;3.3971,-3.116,0;-1.616,-.799,0;-1.116,.067,0;-1.799,-.116,0;-.25,1.299,0;

Duplicates ChEBI46913_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000046750-0000046999/ChEBI46913_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000046750-0000046999/ChEBI46913_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000046750-0000046999/ChEBI46913_s0.sdf

Formula	C₅H₁₄N₂O₂
MW	134.18
InChIKey	AHLPHDHHMVZTML-KWJIXWGPNA-P
Entry_Date	2023-11-01
Net_Charge	2
Number_Atoms	23
Number_Heavy_Atoms	9
Number_Rings	0
Number_Bonds	22
Rotat_Bonds	5
Unbranched_Chain	4
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	-3.8
logP	-2.2964
PSA	92.58
MR	35.851
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	280.86153
PM7_Total_Energy_ev	-1750.02018
PM7_Electronic_Energy_ev	-8634.73311
PM7_Dipole_Debye	12.84141
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-18.476
PM7_LUMO_Energy_ev	-7.456
PM7_COSMO_Area_square_ang	180.24
PM7_COSMO_Volue_cubic_ang	177.37
PM7_Electron_Affinity_ev	7.456
PM7_Ionization_Energy_ev	18.476
PM7_Energy_Gap_ev	11.02
PM7_Global_Hardness_ev	5.51
PM7_Global_Softness_ev	0.18148820326678766
PM7_Chemical_Potential_ev	-12.966
PM7_Electronigativity_ev	12.966
PM7_Back_Donation_Energy_ev	-1.3775
PM7_Electrophilicity_ev	15.255640290381125
OPENEYE_Name	[(1~{S})-4-azaniumyl-1-carboxy-butyl]ammonium
SMILES	C(=O)(C(CCC[NH3+])[NH3+])O
Canonical_SMILES	OC(=O)[C@@H]([NH3+])CCC[NH3+]
InChI	1/C5H12N2O2/c6-3-1-2-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)/p+2/fC5H14N2O2/h6-8H/q+2
InChI_3D	1S/C5H12N2O2/c6-3-1-2-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)/p+2/t4-/m0/s1
AuxInfo	1/1/N:2,3,4,5,1,6,7,8,9/E:(8,9)/F:2,3,4,5,1,6,7,9,8/rA:23cCCCCCN+N+OOHHHHHHHHHHHHHH/rB:;s2;s2;s1s3;s4;s5;d1;s1;s2;s2;s3;s3;s4;s4;s5;s6;s6;s6;s7;s7;s7;s9;/rC:;1.2321,-1.866,0;.366,-1.366,0;2.0981,-2.366,0;-.5,-.866,0;2.9641,-2.866,0;-1.366,-.366,0;1,0,0;-.5,.866,0;.9821,-2.299,0;1.4821,-1.433,0;.116,-1.799,0;.616,-.933,0;1.8481,-2.799,0;2.3481,-1.933,0;-.75,-1.299,0;2.7141,-3.299,0;3.2141,-2.433,0;3.3971,-3.116,0;-1.616,-.799,0;-1.116,.067,0;-1.799,-.116,0;-.25,1.299,0;
Duplicates	ChEBI46913_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000046750-0000046999/ChEBI46913_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000046750-0000046999/ChEBI46913_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000046750-0000046999/ChEBI46913_s0.sdf