CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI15601_p0 (5003)

Formula C₅H₁₁N₂O₂

MW 131.15

InChIKey PCEJMSIIDXUDSN-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 4

Unbranched_Chain 1

Chiral_Centers 2

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 -3.05

logP 0.5362

PSA 89.34

MR 33.3356

ABS 0.56

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -130.7207

PM7_Total_Energy_ev -1727.87764

PM7_Electronic_Energy_ev -8170.15217

PM7_Dipole_Debye 7.07356

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.581

PM7_LUMO_Energy_ev 6.651

PM7_COSMO_Area_square_ang 166.83

PM7_COSMO_Volue_cubic_ang 168.99

PM7_Electron_Affinity_ev -6.651

PM7_Ionization_Energy_ev 4.581

PM7_Energy_Gap_ev 11.232

PM7_Global_Hardness_ev 5.616

PM7_Global_Softness_ev 0.17806267806267806

PM7_Chemical_Potential_ev 1.035

PM7_Electronigativity_ev -1.035

PM7_Back_Donation_Energy_ev -1.404

PM7_Electrophilicity_ev 0.09537259615384615

OPENEYE_Name (2~{R},4~{S})-2,4-diaminopentanoate

SMILES C(=O)(C(CC(C)N)N)[O-]

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

InChI 1/C5H12N2O2/c1-3(6)2-4(7)5(8)9/h3-4H,2,6-7H2,1H3,(H,8,9)/p-1/fC5H11N2O2/q-1

InChI_3D 1S/C5H12N2O2/c1-3(6)2-4(7)5(8)9/h3-4H,2,6-7H2,1H3,(H,8,9)/t3-,4+/m0/s1

AuxInfo 1/1/N:2,3,5,4,1,7,6,8,9/E:(8,9)/F:m/E:m/rA:20cCCCCCNNO-OHHHHHHHHHHH/rB:;;s1s3;s2s3;s4;s5;s1;d1;s2;s2;s2;s3;s3;s4;s5;s6;s6;s7;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;-.5,.866,0;1,0,0;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;-1.799,-.616,0;-1.366,.134,0;.9821,-3.1651,0;.2321,-2.7321,0;

Duplicates ChEBI15601_p0;ChEBI16594_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15601_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15601_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15601_p0.sdf

Formula	C₅H₁₁N₂O₂
MW	131.15
InChIKey	PCEJMSIIDXUDSN-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	4
Unbranched_Chain	1
Chiral_Centers	2
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	-3.05
logP	0.5362
PSA	89.34
MR	33.3356
ABS	0.56
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-130.7207
PM7_Total_Energy_ev	-1727.87764
PM7_Electronic_Energy_ev	-8170.15217
PM7_Dipole_Debye	7.07356
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.581
PM7_LUMO_Energy_ev	6.651
PM7_COSMO_Area_square_ang	166.83
PM7_COSMO_Volue_cubic_ang	168.99
PM7_Electron_Affinity_ev	-6.651
PM7_Ionization_Energy_ev	4.581
PM7_Energy_Gap_ev	11.232
PM7_Global_Hardness_ev	5.616
PM7_Global_Softness_ev	0.17806267806267806
PM7_Chemical_Potential_ev	1.035
PM7_Electronigativity_ev	-1.035
PM7_Back_Donation_Energy_ev	-1.404
PM7_Electrophilicity_ev	0.09537259615384615
OPENEYE_Name	(2~{R},4~{S})-2,4-diaminopentanoate
SMILES	C(=O)(C(CC(C)N)N)[O-]
Canonical_SMILES	C[C@@H](C[C@H](C(=O)O)N)N
InChI	1/C5H12N2O2/c1-3(6)2-4(7)5(8)9/h3-4H,2,6-7H2,1H3,(H,8,9)/p-1/fC5H11N2O2/q-1
InChI_3D	1S/C5H12N2O2/c1-3(6)2-4(7)5(8)9/h3-4H,2,6-7H2,1H3,(H,8,9)/t3-,4+/m0/s1
AuxInfo	1/1/N:2,3,5,4,1,7,6,8,9/E:(8,9)/F:m/E:m/rA:20cCCCCCNNO-OHHHHHHHHHHH/rB:;;s1s3;s2s3;s4;s5;s1;d1;s2;s2;s2;s3;s3;s4;s5;s6;s6;s7;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;-.5,.866,0;1,0,0;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;-1.799,-.616,0;-1.366,.134,0;.9821,-3.1651,0;.2321,-2.7321,0;
Duplicates	ChEBI15601_p0;ChEBI16594_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15601_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15601_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15601_p0.sdf