CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04171_p7 (4476)

Formula C₅H₁₁NO₂

MW 117.15

InChIKey GCHPUFAZSONQIV-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 2

Chiral_Centers 1

ONatoms 3

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -1.91

logP -0.5184

PSA 64.94

MR 31.9239

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -84.57591

PM7_Total_Energy_ev -1539.27835

PM7_Electronic_Energy_ev -7185.48544

PM7_Dipole_Debye 10.72437

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.241

PM7_LUMO_Energy_ev 0.815

PM7_COSMO_Area_square_ang 151.89

PM7_COSMO_Volue_cubic_ang 153.58

PM7_Electron_Affinity_ev -0.815

PM7_Ionization_Energy_ev 9.241

PM7_Energy_Gap_ev 10.056

PM7_Global_Hardness_ev 5.028

PM7_Global_Softness_ev 0.19888623707239458

PM7_Chemical_Potential_ev -4.213

PM7_Electronigativity_ev 4.213

PM7_Back_Donation_Energy_ev -1.257

PM7_Electrophilicity_ev 1.7650526054097055

OPENEYE_Name (2~{R})-2-azaniumyl-2-methyl-butanoate

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

Canonical_SMILES C[C@]([NH3+])(C(=O)O)CC

InChI 1/C5H11NO2/c1-3-5(2,6)4(7)8/h3,6H2,1-2H3,(H,7,8)/f/h6H

InChI_3D 1S/C5H11NO2/c1-3-5(2,6)4(7)8/h3,6H2,1-2H3,(H,7,8)/p+1/t5-/m1/s1

AuxInfo 1/1/N:2,3,4,1,5,6,7,8/E:(7,8)/F:m/E:m/rA:19cCCCCCN+OO-HHHHHHHHHHH/rB:;;s2;s1s3s4;s5;d1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s6;s6;s6;/rC:;-2.2321,.134,0;.366,-1.366,0;-1.366,-.366,0;-.5,-.866,0;-1,-1.7321,0;1,0,0;-.5,.866,0;-2.4821,-.299,0;-1.9821,.567,0;-2.6651,.384,0;.116,-1.799,0;.616,-.933,0;.799,-1.616,0;-1.116,.067,0;-1.616,-.799,0;-.567,-1.9821,0;-1.25,-2.1651,0;-1.433,-1.4821,0;

Duplicates DB04171_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04171_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04171_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04171_p7.sdf

Formula	C₅H₁₁NO₂
MW	117.15
InChIKey	GCHPUFAZSONQIV-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	2
Chiral_Centers	1
ONatoms	3
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-1.91
logP	-0.5184
PSA	64.94
MR	31.9239
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-84.57591
PM7_Total_Energy_ev	-1539.27835
PM7_Electronic_Energy_ev	-7185.48544
PM7_Dipole_Debye	10.72437
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.241
PM7_LUMO_Energy_ev	0.815
PM7_COSMO_Area_square_ang	151.89
PM7_COSMO_Volue_cubic_ang	153.58
PM7_Electron_Affinity_ev	-0.815
PM7_Ionization_Energy_ev	9.241
PM7_Energy_Gap_ev	10.056
PM7_Global_Hardness_ev	5.028
PM7_Global_Softness_ev	0.19888623707239458
PM7_Chemical_Potential_ev	-4.213
PM7_Electronigativity_ev	4.213
PM7_Back_Donation_Energy_ev	-1.257
PM7_Electrophilicity_ev	1.7650526054097055
OPENEYE_Name	(2~{R})-2-azaniumyl-2-methyl-butanoate
SMILES	C(=O)(C(C)(CC)[NH3+])[O-]
Canonical_SMILES	C[C@]([NH3+])(C(=O)O)CC
InChI	1/C5H11NO2/c1-3-5(2,6)4(7)8/h3,6H2,1-2H3,(H,7,8)/f/h6H
InChI_3D	1S/C5H11NO2/c1-3-5(2,6)4(7)8/h3,6H2,1-2H3,(H,7,8)/p+1/t5-/m1/s1
AuxInfo	1/1/N:2,3,4,1,5,6,7,8/E:(7,8)/F:m/E:m/rA:19cCCCCCN+OO-HHHHHHHHHHH/rB:;;s2;s1s3s4;s5;d1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s6;s6;s6;/rC:;-2.2321,.134,0;.366,-1.366,0;-1.366,-.366,0;-.5,-.866,0;-1,-1.7321,0;1,0,0;-.5,.866,0;-2.4821,-.299,0;-1.9821,.567,0;-2.6651,.384,0;.116,-1.799,0;.616,-.933,0;.799,-1.616,0;-1.116,.067,0;-1.616,-.799,0;-.567,-1.9821,0;-1.25,-2.1651,0;-1.433,-1.4821,0;
Duplicates	DB04171_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04171_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04171_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04171_p7.sdf