CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00161_p7 (78)

Formula C₅H₁₁NO₂

MW 117.15

InChIKey KZSNJWFQEVHDMF-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 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -2.05

logP -0.6625

PSA 64.94

MR 31.8859

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -80.11228

PM7_Total_Energy_ev -1539.08175

PM7_Electronic_Energy_ev -7106.27668

PM7_Dipole_Debye 10.6531

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.328

PM7_LUMO_Energy_ev 0.632

PM7_COSMO_Area_square_ang 152.59

PM7_COSMO_Volue_cubic_ang 151.63

PM7_Electron_Affinity_ev -0.632

PM7_Ionization_Energy_ev 9.328

PM7_Energy_Gap_ev 9.96

PM7_Global_Hardness_ev 4.98

PM7_Global_Softness_ev 0.20080321285140562

PM7_Chemical_Potential_ev -4.348

PM7_Electronigativity_ev 4.348

PM7_Back_Donation_Energy_ev -1.245

PM7_Electrophilicity_ev 1.8981028112449798

OPENEYE_Name (2~{S})-2-azaniumyl-3-methyl-butanoate

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

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

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

InChI_3D 1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/p+1/t4-/m0/s1

AuxInfo 1/1/N:2,3,5,4,1,6,7,8/E:(1,2)(7,8)/F:m/E:m/rA:19cCCCCCN+OO-HHHHHHHHHHH/rB:;;s1;s2s3s4;s4;d1;s1;s2;s2;s2;s3;s3;s3;s4;s5;s6;s6;s6;/rC:;-.134,-2.2321,0;1.2321,-1.866,0;-.5,-.866,0;.366,-1.366,0;-1.366,-.366,0;1,0,0;-.5,.866,0;-.567,-1.9821,0;.299,-2.4821,0;-.384,-2.6651,0;.9821,-2.299,0;1.4821,-1.433,0;1.6651,-2.116,0;-.75,-1.299,0;.616,-.933,0;-1.616,-.799,0;-1.116,.067,0;-1.799,-.116,0;

Duplicates DB00161_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00161_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00161_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00161_p7.sdf

Formula	C₅H₁₁NO₂
MW	117.15
InChIKey	KZSNJWFQEVHDMF-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	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-2.05
logP	-0.6625
PSA	64.94
MR	31.8859
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-80.11228
PM7_Total_Energy_ev	-1539.08175
PM7_Electronic_Energy_ev	-7106.27668
PM7_Dipole_Debye	10.6531
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.328
PM7_LUMO_Energy_ev	0.632
PM7_COSMO_Area_square_ang	152.59
PM7_COSMO_Volue_cubic_ang	151.63
PM7_Electron_Affinity_ev	-0.632
PM7_Ionization_Energy_ev	9.328
PM7_Energy_Gap_ev	9.96
PM7_Global_Hardness_ev	4.98
PM7_Global_Softness_ev	0.20080321285140562
PM7_Chemical_Potential_ev	-4.348
PM7_Electronigativity_ev	4.348
PM7_Back_Donation_Energy_ev	-1.245
PM7_Electrophilicity_ev	1.8981028112449798
OPENEYE_Name	(2~{S})-2-azaniumyl-3-methyl-butanoate
SMILES	C(=O)(C(C(C)C)[NH3+])[O-]
Canonical_SMILES	[NH3+][C@H](C(=O)O)C(C)C
InChI	1/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/f/h6H
InChI_3D	1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/p+1/t4-/m0/s1
AuxInfo	1/1/N:2,3,5,4,1,6,7,8/E:(1,2)(7,8)/F:m/E:m/rA:19cCCCCCN+OO-HHHHHHHHHHH/rB:;;s1;s2s3s4;s4;d1;s1;s2;s2;s2;s3;s3;s3;s4;s5;s6;s6;s6;/rC:;-.134,-2.2321,0;1.2321,-1.866,0;-.5,-.866,0;.366,-1.366,0;-1.366,-.366,0;1,0,0;-.5,.866,0;-.567,-1.9821,0;.299,-2.4821,0;-.384,-2.6651,0;.9821,-2.299,0;1.4821,-1.433,0;1.6651,-2.116,0;-.75,-1.299,0;.616,-.933,0;-1.616,-.799,0;-1.116,.067,0;-1.799,-.116,0;
Duplicates	DB00161_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00161_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00161_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00161_p7.sdf