CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00160_p0 (75)

Formula C₃H₇NO₂

MW 89.09

InChIKey QNAYBMKLOCPYGJ-JSWHHWTPNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 13

Number_Heavy_Atoms 6

Number_Rings 0

Number_Bonds 12

Rotat_Bonds 2

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 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -3.51

logP 0.1185

PSA 63.32

MR 21.0142

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -95.03895

PM7_Total_Energy_ev -1240.30756

PM7_Electronic_Energy_ev -4572.44721

PM7_Dipole_Debye 1.5388

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.35

PM7_LUMO_Energy_ev 0.419

PM7_COSMO_Area_square_ang 123.01

PM7_COSMO_Volue_cubic_ang 111.97

PM7_Electron_Affinity_ev -0.419

PM7_Ionization_Energy_ev 10.35

PM7_Energy_Gap_ev 10.769

PM7_Global_Hardness_ev 5.3845

PM7_Global_Softness_ev 0.18571826539140124

PM7_Chemical_Potential_ev -4.9655

PM7_Electronigativity_ev 4.9655

PM7_Back_Donation_Energy_ev -1.346125

PM7_Electrophilicity_ev 2.28955244219519

OPENEYE_Name (2~{S})-2-aminopropanoic acid

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

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

InChI 1/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/f/h5H

InChI_3D 1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m0/s1

AuxInfo 1/1/N:2,3,1,4,5,6/E:(5,6)/F:2,3,1,4,6,5/rA:13cCCCNOOHHHHHHH/rB:;s1s2;s3;d1;s1;s2;s2;s2;s3;s4;s4;s6;/rC:;.366,-1.366,0;-.5,-.866,0;-1.366,-.366,0;1,0,0;-.5,.866,0;.116,-1.799,0;.616,-.933,0;.799,-1.616,0;-.75,-1.299,0;-1.366,.134,0;-1.799,-.616,0;-.25,1.299,0;

Duplicates DB00160_p0;DB01786_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00160_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00160_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00160_p0.sdf

Formula	C₃H₇NO₂
MW	89.09
InChIKey	QNAYBMKLOCPYGJ-JSWHHWTPNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	13
Number_Heavy_Atoms	6
Number_Rings	0
Number_Bonds	12
Rotat_Bonds	2
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	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-3.51
logP	0.1185
PSA	63.32
MR	21.0142
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-95.03895
PM7_Total_Energy_ev	-1240.30756
PM7_Electronic_Energy_ev	-4572.44721
PM7_Dipole_Debye	1.5388
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.35
PM7_LUMO_Energy_ev	0.419
PM7_COSMO_Area_square_ang	123.01
PM7_COSMO_Volue_cubic_ang	111.97
PM7_Electron_Affinity_ev	-0.419
PM7_Ionization_Energy_ev	10.35
PM7_Energy_Gap_ev	10.769
PM7_Global_Hardness_ev	5.3845
PM7_Global_Softness_ev	0.18571826539140124
PM7_Chemical_Potential_ev	-4.9655
PM7_Electronigativity_ev	4.9655
PM7_Back_Donation_Energy_ev	-1.346125
PM7_Electrophilicity_ev	2.28955244219519
OPENEYE_Name	(2~{S})-2-aminopropanoic acid
SMILES	C(=O)(C(C)N)O
Canonical_SMILES	C[C@@H](C(=O)O)N
InChI	1/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/f/h5H
InChI_3D	1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m0/s1
AuxInfo	1/1/N:2,3,1,4,5,6/E:(5,6)/F:2,3,1,4,6,5/rA:13cCCCNOOHHHHHHH/rB:;s1s2;s3;d1;s1;s2;s2;s2;s3;s4;s4;s6;/rC:;.366,-1.366,0;-.5,-.866,0;-1.366,-.366,0;1,0,0;-.5,.866,0;.116,-1.799,0;.616,-.933,0;.799,-1.616,0;-.75,-1.299,0;-1.366,.134,0;-1.799,-.616,0;-.25,1.299,0;
Duplicates	DB00160_p0;DB01786_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00160_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00160_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00160_p0.sdf