CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03105_p0 (3386)

Formula C₅H₁₁NO₃

MW 133.15

InChIKey CZWARROQQFCFJB-FZOZFQFYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 20

Number_Heavy_Atoms 9

Number_Rings 0

Number_Bonds 19

Rotat_Bonds 6

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 4

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -3.91

logP -0.1289

PSA 83.55

MR 31.79

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -140.3448

PM7_Total_Energy_ev -1835.25054

PM7_Electronic_Energy_ev -8332.69359

PM7_Dipole_Debye 2.86021

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.376

PM7_LUMO_Energy_ev 0.403

PM7_COSMO_Area_square_ang 170.03

PM7_COSMO_Volue_cubic_ang 166.11

PM7_Electron_Affinity_ev -0.403

PM7_Ionization_Energy_ev 10.376

PM7_Energy_Gap_ev 10.779

PM7_Global_Hardness_ev 5.3895

PM7_Global_Softness_ev 0.18554596901382317

PM7_Chemical_Potential_ev -4.9865

PM7_Electronigativity_ev 4.9865

PM7_Back_Donation_Energy_ev -1.347375

PM7_Electrophilicity_ev 2.306817167640783

OPENEYE_Name (2~{S})-2-amino-5-hydroxy-pentanoic acid

SMILES C(=O)(C(CCCO)N)O

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

InChI 1/C5H11NO3/c6-4(5(8)9)2-1-3-7/h4,7H,1-3,6H2,(H,8,9)/f/h8H

InChI_3D 1S/C5H11NO3/c6-4(5(8)9)2-1-3-7/h4,7H,1-3,6H2,(H,8,9)/t4-/m0/s1

AuxInfo 1/1/N:2,3,4,5,1,6,9,7,8/E:(8,9)/F:2,3,4,5,1,6,9,8,7/rA:20cCCCCCNOOOHHHHHHHHHHH/rB:;s2;s2;s1s3;s5;d1;s1;s4;s2;s2;s3;s3;s4;s4;s5;s6;s6;s8;s9;/rC:;1.2321,-1.866,0;.366,-1.366,0;2.0981,-2.366,0;-.5,-.866,0;-1.366,-.366,0;1,0,0;-.5,.866,0;2.9641,-2.866,0;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;-1.799,-.616,0;-1.366,.134,0;-.25,1.299,0;3.3971,-2.616,0;

Duplicates DB03105_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03105_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03105_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03105_p0.sdf

Formula	C₅H₁₁NO₃
MW	133.15
InChIKey	CZWARROQQFCFJB-FZOZFQFYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	20
Number_Heavy_Atoms	9
Number_Rings	0
Number_Bonds	19
Rotat_Bonds	6
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	4
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-3.91
logP	-0.1289
PSA	83.55
MR	31.79
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-140.3448
PM7_Total_Energy_ev	-1835.25054
PM7_Electronic_Energy_ev	-8332.69359
PM7_Dipole_Debye	2.86021
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.376
PM7_LUMO_Energy_ev	0.403
PM7_COSMO_Area_square_ang	170.03
PM7_COSMO_Volue_cubic_ang	166.11
PM7_Electron_Affinity_ev	-0.403
PM7_Ionization_Energy_ev	10.376
PM7_Energy_Gap_ev	10.779
PM7_Global_Hardness_ev	5.3895
PM7_Global_Softness_ev	0.18554596901382317
PM7_Chemical_Potential_ev	-4.9865
PM7_Electronigativity_ev	4.9865
PM7_Back_Donation_Energy_ev	-1.347375
PM7_Electrophilicity_ev	2.306817167640783
OPENEYE_Name	(2~{S})-2-amino-5-hydroxy-pentanoic acid
SMILES	C(=O)(C(CCCO)N)O
Canonical_SMILES	OCCC[C@@H](C(=O)O)N
InChI	1/C5H11NO3/c6-4(5(8)9)2-1-3-7/h4,7H,1-3,6H2,(H,8,9)/f/h8H
InChI_3D	1S/C5H11NO3/c6-4(5(8)9)2-1-3-7/h4,7H,1-3,6H2,(H,8,9)/t4-/m0/s1
AuxInfo	1/1/N:2,3,4,5,1,6,9,7,8/E:(8,9)/F:2,3,4,5,1,6,9,8,7/rA:20cCCCCCNOOOHHHHHHHHHHH/rB:;s2;s2;s1s3;s5;d1;s1;s4;s2;s2;s3;s3;s4;s4;s5;s6;s6;s8;s9;/rC:;1.2321,-1.866,0;.366,-1.366,0;2.0981,-2.366,0;-.5,-.866,0;-1.366,-.366,0;1,0,0;-.5,.866,0;2.9641,-2.866,0;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;-1.799,-.616,0;-1.366,.134,0;-.25,1.299,0;3.3971,-2.616,0;
Duplicates	DB03105_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03105_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03105_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03105_p0.sdf