CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04454_p7 (4768)

Formula C₄H₉NO₂

MW 103.12

InChIKey QWCKQJZIFLGMSD-JSWHHWTPNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 17

Number_Heavy_Atoms 7

Number_Rings 0

Number_Bonds 16

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 -2.3

logP -0.9085

PSA 64.94

MR 27.0789

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -75.11726

PM7_Total_Energy_ev -1389.13293

PM7_Electronic_Energy_ev -5786.70792

PM7_Dipole_Debye 10.94937

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.358

PM7_LUMO_Energy_ev 0.613

PM7_COSMO_Area_square_ang 137.05

PM7_COSMO_Volue_cubic_ang 130.1

PM7_Electron_Affinity_ev -0.613

PM7_Ionization_Energy_ev 9.358

PM7_Energy_Gap_ev 9.971

PM7_Global_Hardness_ev 4.9855

PM7_Global_Softness_ev 0.20058168689198677

PM7_Chemical_Potential_ev -4.3725

PM7_Electronigativity_ev 4.3725

PM7_Back_Donation_Energy_ev -1.246375

PM7_Electrophilicity_ev 1.9174361899508574

OPENEYE_Name (2~{R})-2-azaniumylbutanoate

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

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

InChI 1/C4H9NO2/c1-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/f/h5H

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

AuxInfo 1/1/N:2,3,4,1,5,6,7/E:(6,7)/F:m/E:m/rA:16cCCCCN+OO-HHHHHHHHH/rB:;s2;s1s3;s4;d1;s1;s2;s2;s2;s3;s3;s4;s5;s5;s5;/rC:;1.2321,-1.866,0;.366,-1.366,0;-.5,-.866,0;-1.366,-.366,0;1,0,0;-.5,.866,0;.9821,-2.299,0;1.4821,-1.433,0;1.6651,-2.116,0;.116,-1.799,0;.616,-.933,0;-.75,-1.299,0;-1.616,-.799,0;-1.116,.067,0;-1.799,-.116,0;

Duplicates DB04454_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04454_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04454_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04454_p7.sdf

Formula	C₄H₉NO₂
MW	103.12
InChIKey	QWCKQJZIFLGMSD-JSWHHWTPNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	17
Number_Heavy_Atoms	7
Number_Rings	0
Number_Bonds	16
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	-2.3
logP	-0.9085
PSA	64.94
MR	27.0789
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-75.11726
PM7_Total_Energy_ev	-1389.13293
PM7_Electronic_Energy_ev	-5786.70792
PM7_Dipole_Debye	10.94937
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.358
PM7_LUMO_Energy_ev	0.613
PM7_COSMO_Area_square_ang	137.05
PM7_COSMO_Volue_cubic_ang	130.1
PM7_Electron_Affinity_ev	-0.613
PM7_Ionization_Energy_ev	9.358
PM7_Energy_Gap_ev	9.971
PM7_Global_Hardness_ev	4.9855
PM7_Global_Softness_ev	0.20058168689198677
PM7_Chemical_Potential_ev	-4.3725
PM7_Electronigativity_ev	4.3725
PM7_Back_Donation_Energy_ev	-1.246375
PM7_Electrophilicity_ev	1.9174361899508574
OPENEYE_Name	(2~{R})-2-azaniumylbutanoate
SMILES	C(=O)(C(CC)[NH3+])[O-]
Canonical_SMILES	CC[C@@H]([NH3+])C(=O)O
InChI	1/C4H9NO2/c1-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/f/h5H
InChI_3D	1S/C4H9NO2/c1-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/p+1/t3-/m1/s1
AuxInfo	1/1/N:2,3,4,1,5,6,7/E:(6,7)/F:m/E:m/rA:16cCCCCN+OO-HHHHHHHHH/rB:;s2;s1s3;s4;d1;s1;s2;s2;s2;s3;s3;s4;s5;s5;s5;/rC:;1.2321,-1.866,0;.366,-1.366,0;-.5,-.866,0;-1.366,-.366,0;1,0,0;-.5,.866,0;.9821,-2.299,0;1.4821,-1.433,0;1.6651,-2.116,0;.116,-1.799,0;.616,-.933,0;-.75,-1.299,0;-1.616,-.799,0;-1.116,.067,0;-1.799,-.116,0;
Duplicates	DB04454_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04454_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04454_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04454_p7.sdf