CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03105_p7 (3387)

Formula C₅H₁₁NO₃

MW 133.15

InChIKey CZWARROQQFCFJB-BRMMOCHJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 21

Number_Heavy_Atoms 9

Number_Rings 0

Number_Bonds 20

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 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -3.2

logP -1.546

PSA 85.17

MR 33.0477

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -116.63938

PM7_Total_Energy_ev -1834.17524

PM7_Electronic_Energy_ev -8349.00998

PM7_Dipole_Debye 10.62823

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.421

PM7_LUMO_Energy_ev 0.51

PM7_COSMO_Area_square_ang 168.49

PM7_COSMO_Volue_cubic_ang 163.86

PM7_Electron_Affinity_ev -0.51

PM7_Ionization_Energy_ev 9.421

PM7_Energy_Gap_ev 9.931

PM7_Global_Hardness_ev 4.9655

PM7_Global_Softness_ev 0.20138958815829222

PM7_Chemical_Potential_ev -4.4555

PM7_Electronigativity_ev 4.4555

PM7_Back_Donation_Energy_ev -1.241375

PM7_Electrophilicity_ev 1.998940715939986

OPENEYE_Name (2~{S})-2-azaniumyl-5-hydroxy-pentanoate

SMILES C(=O)(C(CCCO)[NH3+])[O-]

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

InChI 1/C5H11NO3/c6-4(5(8)9)2-1-3-7/h4,7H,1-3,6H2,(H,8,9)/f/h6H

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

AuxInfo 1/1/N:2,3,4,5,1,6,9,7,8/E:(8,9)/F:m/E:m/rA:20cCCCCCN+OO-OHHHHHHHHHHH/rB:;s2;s2;s1s3;s5;d1;s1;s4;s2;s2;s3;s3;s4;s4;s5;s6;s6;s9;s6;/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;-1.616,-.799,0;-1.116,.067,0;3.3971,-2.616,0;-1.799,-.116,0;

Duplicates DB03105_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03105_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03105_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03105_p7.sdf

Formula	C₅H₁₁NO₃
MW	133.15
InChIKey	CZWARROQQFCFJB-BRMMOCHJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	21
Number_Heavy_Atoms	9
Number_Rings	0
Number_Bonds	20
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	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-3.2
logP	-1.546
PSA	85.17
MR	33.0477
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-116.63938
PM7_Total_Energy_ev	-1834.17524
PM7_Electronic_Energy_ev	-8349.00998
PM7_Dipole_Debye	10.62823
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.421
PM7_LUMO_Energy_ev	0.51
PM7_COSMO_Area_square_ang	168.49
PM7_COSMO_Volue_cubic_ang	163.86
PM7_Electron_Affinity_ev	-0.51
PM7_Ionization_Energy_ev	9.421
PM7_Energy_Gap_ev	9.931
PM7_Global_Hardness_ev	4.9655
PM7_Global_Softness_ev	0.20138958815829222
PM7_Chemical_Potential_ev	-4.4555
PM7_Electronigativity_ev	4.4555
PM7_Back_Donation_Energy_ev	-1.241375
PM7_Electrophilicity_ev	1.998940715939986
OPENEYE_Name	(2~{S})-2-azaniumyl-5-hydroxy-pentanoate
SMILES	C(=O)(C(CCCO)[NH3+])[O-]
Canonical_SMILES	OCCC[C@@H](C(=O)O)[NH3+]
InChI	1/C5H11NO3/c6-4(5(8)9)2-1-3-7/h4,7H,1-3,6H2,(H,8,9)/f/h6H
InChI_3D	1S/C5H11NO3/c6-4(5(8)9)2-1-3-7/h4,7H,1-3,6H2,(H,8,9)/p+1/t4-/m0/s1
AuxInfo	1/1/N:2,3,4,5,1,6,9,7,8/E:(8,9)/F:m/E:m/rA:20cCCCCCN+OO-OHHHHHHHHHHH/rB:;s2;s2;s1s3;s5;d1;s1;s4;s2;s2;s3;s3;s4;s4;s5;s6;s6;s9;s6;/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;-1.616,-.799,0;-1.116,.067,0;3.3971,-2.616,0;-1.799,-.116,0;
Duplicates	DB03105_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03105_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03105_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03105_p7.sdf