CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03320 (3605)

Formula C₃H₉N₂O₂

MW 105.12

InChIKey PECYZEOJVXMISF-KUBLXYHGNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 16

Number_Heavy_Atoms 7

Number_Rings 0

Number_Bonds 15

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 4

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -7.22

logP -1.6595

PSA 90.96

MR 24.9793

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 68.80734

PM7_Total_Energy_ev -1446.36951

PM7_Electronic_Energy_ev -6038.80848

PM7_Dipole_Debye 9.1197

PM7_Point_Group C1

PM7_HOMO_Energy_ev -14.408

PM7_LUMO_Energy_ev -4.327

PM7_COSMO_Area_square_ang 136.76

PM7_COSMO_Volue_cubic_ang 127.52

PM7_Electron_Affinity_ev 4.327

PM7_Ionization_Energy_ev 14.408

PM7_Energy_Gap_ev 10.081

PM7_Global_Hardness_ev 5.0405

PM7_Global_Softness_ev 0.19839301656581687

PM7_Chemical_Potential_ev -9.3675

PM7_Electronigativity_ev 9.3675

PM7_Back_Donation_Energy_ev -1.260125

PM7_Electrophilicity_ev 8.704499181628806

OPENEYE_Name [(2~{S})-2-amino-2-carboxy-ethyl]ammonium

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

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

InChI 1/C3H8N2O2/c4-1-2(5)3(6)7/h2H,1,4-5H2,(H,6,7)/p+1/fC3H9N2O2/h4,6H/q+1

InChI_3D 1S/C3H8N2O2/c4-1-2(5)3(6)7/h2H,1,4-5H2,(H,6,7)/p+1/t2-/m0/s1

AuxInfo 1/1/N:2,3,1,5,4,6,7/E:(6,7)/F:2,3,1,5,4,7,6/rA:16cCCCNN+OOHHHHHHHHH/rB:;s1s2;s3;s2;d1;s1;s2;s2;s3;s4;s4;s5;s5;s5;s7;/rC:;-1.366,-.366,0;-.5,-.866,0;.366,-1.366,0;-2.2321,.134,0;1,0,0;-.5,.866,0;-1.616,-.799,0;-1.116,.067,0;-.75,-1.299,0;.366,-1.866,0;.799,-1.116,0;-2.4821,-.299,0;-1.9821,.567,0;-2.6651,.384,0;-.25,1.299,0;

Duplicates DB03320

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03320.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03320.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03320.sdf

Formula	C₃H₉N₂O₂
MW	105.12
InChIKey	PECYZEOJVXMISF-KUBLXYHGNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	16
Number_Heavy_Atoms	7
Number_Rings	0
Number_Bonds	15
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	4
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-7.22
logP	-1.6595
PSA	90.96
MR	24.9793
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	68.80734
PM7_Total_Energy_ev	-1446.36951
PM7_Electronic_Energy_ev	-6038.80848
PM7_Dipole_Debye	9.1197
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-14.408
PM7_LUMO_Energy_ev	-4.327
PM7_COSMO_Area_square_ang	136.76
PM7_COSMO_Volue_cubic_ang	127.52
PM7_Electron_Affinity_ev	4.327
PM7_Ionization_Energy_ev	14.408
PM7_Energy_Gap_ev	10.081
PM7_Global_Hardness_ev	5.0405
PM7_Global_Softness_ev	0.19839301656581687
PM7_Chemical_Potential_ev	-9.3675
PM7_Electronigativity_ev	9.3675
PM7_Back_Donation_Energy_ev	-1.260125
PM7_Electrophilicity_ev	8.704499181628806
OPENEYE_Name	[(2~{S})-2-amino-2-carboxy-ethyl]ammonium
SMILES	C(=O)(C(C[NH3+])N)O
Canonical_SMILES	N[C@H](C(=O)O)C[NH3+]
InChI	1/C3H8N2O2/c4-1-2(5)3(6)7/h2H,1,4-5H2,(H,6,7)/p+1/fC3H9N2O2/h4,6H/q+1
InChI_3D	1S/C3H8N2O2/c4-1-2(5)3(6)7/h2H,1,4-5H2,(H,6,7)/p+1/t2-/m0/s1
AuxInfo	1/1/N:2,3,1,5,4,6,7/E:(6,7)/F:2,3,1,5,4,7,6/rA:16cCCCNN+OOHHHHHHHHH/rB:;s1s2;s3;s2;d1;s1;s2;s2;s3;s4;s4;s5;s5;s5;s7;/rC:;-1.366,-.366,0;-.5,-.866,0;.366,-1.366,0;-2.2321,.134,0;1,0,0;-.5,.866,0;-1.616,-.799,0;-1.116,.067,0;-.75,-1.299,0;.366,-1.866,0;.799,-1.116,0;-2.4821,-.299,0;-1.9821,.567,0;-2.6651,.384,0;-.25,1.299,0;
Duplicates	DB03320
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03320.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03320.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03320.sdf