CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02167_p7 (2430)

Formula C₅H₁₁NO₂

MW 117.15

InChIKey QCYOIFVBYZNUNW-BRMMOCHJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 20

Number_Heavy_Atoms 8

Number_Rings 0

Number_Bonds 19

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 3

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -1.91

logP -1.396

PSA 41.74

MR 32.0745

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -69.21427

PM7_Total_Energy_ev -1538.62311

PM7_Electronic_Energy_ev -7112.87067

PM7_Dipole_Debye 11.96289

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.089

PM7_LUMO_Energy_ev -0.119

PM7_COSMO_Area_square_ang 156.41

PM7_COSMO_Volue_cubic_ang 156.27

PM7_Electron_Affinity_ev 0.119

PM7_Ionization_Energy_ev 9.089

PM7_Energy_Gap_ev 8.97

PM7_Global_Hardness_ev 4.485

PM7_Global_Softness_ev 0.2229654403567447

PM7_Chemical_Potential_ev -4.604

PM7_Electronigativity_ev 4.604

PM7_Back_Donation_Energy_ev -1.12125

PM7_Electrophilicity_ev 2.363078706800446

OPENEYE_Name (2~{S})-2-(dimethylammonio)propanoate

SMILES C(=O)(C(C)[NH+](C)C)[O-]

Canonical_SMILES C[C@@H](C(=O)O)[NH+](C)C

InChI 1/C5H11NO2/c1-4(5(7)8)6(2)3/h4H,1-3H3,(H,7,8)/f/h6H

InChI_3D 1S/C5H11NO2/c1-4(5(7)8)6(2)3/h4H,1-3H3,(H,7,8)/p+1/t4-/m0/s1

AuxInfo 1/1/N:2,3,4,5,1,6,7,8/E:(2,3)(7,8)/F:m/E:m/rA:19cCCCCCN+OO-HHHHHHHHHHH/rB:;;;s1s2;s3s4s5;d1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s6;/rC:;.366,-1.366,0;-1.866,-1.2321,0;-2.2321,.134,0;-.5,-.866,0;-1.366,-.366,0;1,0,0;-.5,.866,0;.116,-1.799,0;.616,-.933,0;.799,-1.616,0;-1.433,-1.4821,0;-2.299,-.9821,0;-2.116,-1.6651,0;-2.4821,-.299,0;-1.9821,.567,0;-2.6651,.384,0;-.75,-1.299,0;-1.116,.067,0;

Duplicates DB02167_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02167_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02167_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02167_p7.sdf

Formula	C₅H₁₁NO₂
MW	117.15
InChIKey	QCYOIFVBYZNUNW-BRMMOCHJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	20
Number_Heavy_Atoms	8
Number_Rings	0
Number_Bonds	19
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	3
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-1.91
logP	-1.396
PSA	41.74
MR	32.0745
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-69.21427
PM7_Total_Energy_ev	-1538.62311
PM7_Electronic_Energy_ev	-7112.87067
PM7_Dipole_Debye	11.96289
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.089
PM7_LUMO_Energy_ev	-0.119
PM7_COSMO_Area_square_ang	156.41
PM7_COSMO_Volue_cubic_ang	156.27
PM7_Electron_Affinity_ev	0.119
PM7_Ionization_Energy_ev	9.089
PM7_Energy_Gap_ev	8.97
PM7_Global_Hardness_ev	4.485
PM7_Global_Softness_ev	0.2229654403567447
PM7_Chemical_Potential_ev	-4.604
PM7_Electronigativity_ev	4.604
PM7_Back_Donation_Energy_ev	-1.12125
PM7_Electrophilicity_ev	2.363078706800446
OPENEYE_Name	(2~{S})-2-(dimethylammonio)propanoate
SMILES	C(=O)(C(C)[NH+](C)C)[O-]
Canonical_SMILES	C[C@@H](C(=O)O)[NH+](C)C
InChI	1/C5H11NO2/c1-4(5(7)8)6(2)3/h4H,1-3H3,(H,7,8)/f/h6H
InChI_3D	1S/C5H11NO2/c1-4(5(7)8)6(2)3/h4H,1-3H3,(H,7,8)/p+1/t4-/m0/s1
AuxInfo	1/1/N:2,3,4,5,1,6,7,8/E:(2,3)(7,8)/F:m/E:m/rA:19cCCCCCN+OO-HHHHHHHHHHH/rB:;;;s1s2;s3s4s5;d1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s6;/rC:;.366,-1.366,0;-1.866,-1.2321,0;-2.2321,.134,0;-.5,-.866,0;-1.366,-.366,0;1,0,0;-.5,.866,0;.116,-1.799,0;.616,-.933,0;.799,-1.616,0;-1.433,-1.4821,0;-2.299,-.9821,0;-2.116,-1.6651,0;-2.4821,-.299,0;-1.9821,.567,0;-2.6651,.384,0;-.75,-1.299,0;-1.116,.067,0;
Duplicates	DB02167_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02167_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02167_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/DB02167_p7.sdf