CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04454_p0 (4767)

Formula C₄H₉NO₂

MW 103.12

InChIKey QWCKQJZIFLGMSD-BRMMOCHJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 16

Number_Heavy_Atoms 7

Number_Rings 0

Number_Bonds 15

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 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -3.01

logP 0.5086

PSA 63.32

MR 25.8212

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -98.89153

PM7_Total_Energy_ev -1390.21159

PM7_Electronic_Energy_ev -5768.36346

PM7_Dipole_Debye 1.52296

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.294

PM7_LUMO_Energy_ev 0.476

PM7_COSMO_Area_square_ang 138.67

PM7_COSMO_Volue_cubic_ang 133.17

PM7_Electron_Affinity_ev -0.476

PM7_Ionization_Energy_ev 10.294

PM7_Energy_Gap_ev 10.77

PM7_Global_Hardness_ev 5.385

PM7_Global_Softness_ev 0.18570102135561745

PM7_Chemical_Potential_ev -4.909

PM7_Electronigativity_ev 4.909

PM7_Back_Donation_Energy_ev -1.34625

PM7_Electrophilicity_ev 2.237537697307335

OPENEYE_Name (2~{R})-2-aminobutanoic acid

SMILES C(=O)(C(CC)N)O

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

InChI 1/C4H9NO2/c1-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/f/h6H

InChI_3D 1S/C4H9NO2/c1-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-/m1/s1

AuxInfo 1/1/N:2,3,4,1,5,6,7/E:(6,7)/F:2,3,4,1,5,7,6/rA:16cCCCCNOOHHHHHHHHH/rB:;s2;s1s3;s4;d1;s1;s2;s2;s2;s3;s3;s4;s5;s5;s7;/rC:;1.2321,-1.866,0;.366,-1.366,0;-.5,-.866,0;-1.366,-.366,0;1,0,0;-.5,.866,0;1.4821,-1.433,0;.9821,-2.299,0;1.6651,-2.116,0;.116,-1.799,0;.616,-.933,0;-.75,-1.299,0;-1.799,-.616,0;-1.366,.134,0;-.25,1.299,0;

Duplicates DB04454_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04454_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04454_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04454_p0.sdf

Formula	C₄H₉NO₂
MW	103.12
InChIKey	QWCKQJZIFLGMSD-BRMMOCHJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	16
Number_Heavy_Atoms	7
Number_Rings	0
Number_Bonds	15
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	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-3.01
logP	0.5086
PSA	63.32
MR	25.8212
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-98.89153
PM7_Total_Energy_ev	-1390.21159
PM7_Electronic_Energy_ev	-5768.36346
PM7_Dipole_Debye	1.52296
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.294
PM7_LUMO_Energy_ev	0.476
PM7_COSMO_Area_square_ang	138.67
PM7_COSMO_Volue_cubic_ang	133.17
PM7_Electron_Affinity_ev	-0.476
PM7_Ionization_Energy_ev	10.294
PM7_Energy_Gap_ev	10.77
PM7_Global_Hardness_ev	5.385
PM7_Global_Softness_ev	0.18570102135561745
PM7_Chemical_Potential_ev	-4.909
PM7_Electronigativity_ev	4.909
PM7_Back_Donation_Energy_ev	-1.34625
PM7_Electrophilicity_ev	2.237537697307335
OPENEYE_Name	(2~{R})-2-aminobutanoic acid
SMILES	C(=O)(C(CC)N)O
Canonical_SMILES	CC[C@H](C(=O)O)N
InChI	1/C4H9NO2/c1-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/f/h6H
InChI_3D	1S/C4H9NO2/c1-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-/m1/s1
AuxInfo	1/1/N:2,3,4,1,5,6,7/E:(6,7)/F:2,3,4,1,5,7,6/rA:16cCCCCNOOHHHHHHHHH/rB:;s2;s1s3;s4;d1;s1;s2;s2;s2;s3;s3;s4;s5;s5;s7;/rC:;1.2321,-1.866,0;.366,-1.366,0;-.5,-.866,0;-1.366,-.366,0;1,0,0;-.5,.866,0;1.4821,-1.433,0;.9821,-2.299,0;1.6651,-2.116,0;.116,-1.799,0;.616,-.933,0;-.75,-1.299,0;-1.799,-.616,0;-1.366,.134,0;-.25,1.299,0;
Duplicates	DB04454_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04454_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04454_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04454_p0.sdf