CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI32964_s0_p0 (10440)

Formula C₅H₁₁N₂O₂

MW 131.15

InChIKey AHLPHDHHMVZTML-UOLXBBKINA-M

Entry_Date 2023-11-01

Net_Charge -1

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 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -3.09

logP 0.5378

PSA 89.34

MR 33.3356

ABS 0.56

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -130.10073

PM7_Total_Energy_ev -1727.86029

PM7_Electronic_Energy_ev -7969.25877

PM7_Dipole_Debye 6.71975

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.563

PM7_LUMO_Energy_ev 6.303

PM7_COSMO_Area_square_ang 171.99

PM7_COSMO_Volue_cubic_ang 169.57

PM7_Electron_Affinity_ev -6.303

PM7_Ionization_Energy_ev 4.563

PM7_Energy_Gap_ev 10.866

PM7_Global_Hardness_ev 5.433

PM7_Global_Softness_ev 0.18406037180195103

PM7_Chemical_Potential_ev 0.87

PM7_Electronigativity_ev -0.87

PM7_Back_Donation_Energy_ev -1.35825

PM7_Electrophilicity_ev 0.06965764770844837

OPENEYE_Name (2~{S})-2,5-diaminopentanoate

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)/p-1/fC5H11N2O2/q-1

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:m/E:m/rA:20cCCCCCNNO-OHHHHHHHHHHH/rB:;s2;s2;s1s3;s4;s5;s1;d1;s2;s2;s3;s3;s4;s4;s5;s6;s6;s7;s7;/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;-.5,.866,0;1,0,0;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;

Duplicates ChEBI32964_s0_p0;ChEBI46914_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032750-0000032999/ChEBI32964_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032750-0000032999/ChEBI32964_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032750-0000032999/ChEBI32964_s0_p0.sdf

Formula	C₅H₁₁N₂O₂
MW	131.15
InChIKey	AHLPHDHHMVZTML-UOLXBBKINA-M
Entry_Date	2023-11-01
Net_Charge	-1
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	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-3.09
logP	0.5378
PSA	89.34
MR	33.3356
ABS	0.56
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-130.10073
PM7_Total_Energy_ev	-1727.86029
PM7_Electronic_Energy_ev	-7969.25877
PM7_Dipole_Debye	6.71975
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.563
PM7_LUMO_Energy_ev	6.303
PM7_COSMO_Area_square_ang	171.99
PM7_COSMO_Volue_cubic_ang	169.57
PM7_Electron_Affinity_ev	-6.303
PM7_Ionization_Energy_ev	4.563
PM7_Energy_Gap_ev	10.866
PM7_Global_Hardness_ev	5.433
PM7_Global_Softness_ev	0.18406037180195103
PM7_Chemical_Potential_ev	0.87
PM7_Electronigativity_ev	-0.87
PM7_Back_Donation_Energy_ev	-1.35825
PM7_Electrophilicity_ev	0.06965764770844837
OPENEYE_Name	(2~{S})-2,5-diaminopentanoate
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)/p-1/fC5H11N2O2/q-1
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:m/E:m/rA:20cCCCCCNNO-OHHHHHHHHHHH/rB:;s2;s2;s1s3;s4;s5;s1;d1;s2;s2;s3;s3;s4;s4;s5;s6;s6;s7;s7;/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;-.5,.866,0;1,0,0;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;
Duplicates	ChEBI32964_s0_p0;ChEBI46914_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032750-0000032999/ChEBI32964_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032750-0000032999/ChEBI32964_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000032750-0000032999/ChEBI32964_s0_p0.sdf