CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00129_p0 (27)

Formula C₅H₁₂N₂O₂

MW 132.16

InChIKey AHLPHDHHMVZTML-FZOZFQFYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 21

Number_Heavy_Atoms 9

Number_Rings 0

Number_Bonds 20

Rotat_Bonds 5

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 4

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -3.8

logP 0.5378

PSA 89.34

MR 33.3356

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -92.22255

PM7_Total_Energy_ev -1739.54704

PM7_Electronic_Energy_ev -8239.92306

PM7_Dipole_Debye 4.3027

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.767

PM7_LUMO_Energy_ev 0.6

PM7_COSMO_Area_square_ang 174.09

PM7_COSMO_Volue_cubic_ang 171.4

PM7_Electron_Affinity_ev -0.6

PM7_Ionization_Energy_ev 9.767

PM7_Energy_Gap_ev 10.367

PM7_Global_Hardness_ev 5.1835

PM7_Global_Softness_ev 0.1929198418057297

PM7_Chemical_Potential_ev -4.5835

PM7_Electronigativity_ev 4.5835

PM7_Back_Donation_Energy_ev -1.295875

PM7_Electrophilicity_ev 2.0264755715250313

OPENEYE_Name (2~{S})-2,5-diaminopentanoic acid

SMILES C(=O)(C(CCCN)N)O

Canonical_SMILES N[C@H](C(=O)O)CCCN

InChI 1/C5H12N2O2/c6-3-1-2-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)/f/h8H

InChI_3D 1S/C5H12N2O2/c6-3-1-2-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)/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:21cCCCCCNNOOHHHHHHHHHHHH/rB:;s2;s2;s1s3;s4;s5;d1;s1;s2;s2;s3;s3;s4;s4;s5;s6;s6;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;1.4821,-1.433,0;.9821,-2.299,0;.116,-1.799,0;.616,-.933,0;2.3481,-1.933,0;1.8481,-2.799,0;-.75,-1.299,0;2.9641,-3.366,0;3.3971,-2.616,0;-1.799,-.616,0;-1.366,.134,0;-.25,1.299,0;

Duplicates DB00129_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00129_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00129_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00129_p0.sdf

Formula	C₅H₁₂N₂O₂
MW	132.16
InChIKey	AHLPHDHHMVZTML-FZOZFQFYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	21
Number_Heavy_Atoms	9
Number_Rings	0
Number_Bonds	20
Rotat_Bonds	5
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	4
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-3.8
logP	0.5378
PSA	89.34
MR	33.3356
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-92.22255
PM7_Total_Energy_ev	-1739.54704
PM7_Electronic_Energy_ev	-8239.92306
PM7_Dipole_Debye	4.3027
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.767
PM7_LUMO_Energy_ev	0.6
PM7_COSMO_Area_square_ang	174.09
PM7_COSMO_Volue_cubic_ang	171.4
PM7_Electron_Affinity_ev	-0.6
PM7_Ionization_Energy_ev	9.767
PM7_Energy_Gap_ev	10.367
PM7_Global_Hardness_ev	5.1835
PM7_Global_Softness_ev	0.1929198418057297
PM7_Chemical_Potential_ev	-4.5835
PM7_Electronigativity_ev	4.5835
PM7_Back_Donation_Energy_ev	-1.295875
PM7_Electrophilicity_ev	2.0264755715250313
OPENEYE_Name	(2~{S})-2,5-diaminopentanoic acid
SMILES	C(=O)(C(CCCN)N)O
Canonical_SMILES	N[C@H](C(=O)O)CCCN
InChI	1/C5H12N2O2/c6-3-1-2-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)/f/h8H
InChI_3D	1S/C5H12N2O2/c6-3-1-2-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)/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:21cCCCCCNNOOHHHHHHHHHHHH/rB:;s2;s2;s1s3;s4;s5;d1;s1;s2;s2;s3;s3;s4;s4;s5;s6;s6;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;1.4821,-1.433,0;.9821,-2.299,0;.116,-1.799,0;.616,-.933,0;2.3481,-1.933,0;1.8481,-2.799,0;-.75,-1.299,0;2.9641,-3.366,0;3.3971,-2.616,0;-1.799,-.616,0;-1.366,.134,0;-.25,1.299,0;
Duplicates	DB00129_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00129_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00129_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00129_p0.sdf