CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13723 (11502)

Formula C₆H₁₄N₂O₂

MW 146.19

InChIKey PVBQYTCFVWZSJK-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 10

Number_Rings 0

Number_Bonds 24

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -2.02

logP 0.0628

PSA 49.33

MR 37.9039

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -19.09493

PM7_Total_Energy_ev -1886.11953

PM7_Electronic_Energy_ev -9679.32411

PM7_Dipole_Debye 23.30345

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.546

PM7_LUMO_Energy_ev -1.785

PM7_COSMO_Area_square_ang 192.36

PM7_COSMO_Volue_cubic_ang 196.52

PM7_Electron_Affinity_ev 1.785

PM7_Ionization_Energy_ev 7.546

PM7_Energy_Gap_ev 5.761

PM7_Global_Hardness_ev 2.8805

PM7_Global_Softness_ev 0.3471619510501649

PM7_Chemical_Potential_ev -4.6655

PM7_Electronigativity_ev 4.6655

PM7_Back_Donation_Energy_ev -0.720125

PM7_Electrophilicity_ev 3.7783180437424058

OPENEYE_Name 3-[(trimethylammonio)amino]propanoate

SMILES C(=O)(CCN[N+](C)(C)C)[O-]

Canonical_SMILES OC(=O)CCN[N+](C)(C)C

InChI 1/C6H14N2O2/c1-8(2,3)7-5-4-6(9)10/h7H,4-5H2,1-3H3

InChI_3D 1S/C6H14N2O2/c1-8(2,3)7-5-4-6(9)10/h7H,4-5H2,1-3H3/p+1

AuxInfo 1/0/N:2,3,4,5,6,1,7,8,9,10/E:(1,2,3)(9,10)/CRV:8+1,9-1/rA:24nCCCCCCNN+O-OHHHHHHHHHHHHHH/rB:;;;s1;s5;s6;s2s3s4s7;s1;d1;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s6;s6;s7;/rC:;1.2321,-3.866,0;2.2321,-2.866,0;.2321,-2.866,0;-.5,-.866,0;.366,-1.366,0;1.2321,-1.866,0;1.2321,-2.866,0;-.5,.866,0;1,0,0;.7321,-3.866,0;1.7321,-3.866,0;1.2321,-4.366,0;2.2321,-3.366,0;2.2321,-2.366,0;2.7321,-2.866,0;.2321,-3.366,0;.2321,-2.366,0;-.2679,-2.866,0;-.933,-.616,0;-.75,-1.299,0;.116,-1.799,0;.616,-.933,0;1.6651,-1.616,0;

Duplicates DB13723

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13723.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13723.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13723.sdf

Formula	C₆H₁₄N₂O₂
MW	146.19
InChIKey	PVBQYTCFVWZSJK-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	10
Number_Rings	0
Number_Bonds	24
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-2.02
logP	0.0628
PSA	49.33
MR	37.9039
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-19.09493
PM7_Total_Energy_ev	-1886.11953
PM7_Electronic_Energy_ev	-9679.32411
PM7_Dipole_Debye	23.30345
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.546
PM7_LUMO_Energy_ev	-1.785
PM7_COSMO_Area_square_ang	192.36
PM7_COSMO_Volue_cubic_ang	196.52
PM7_Electron_Affinity_ev	1.785
PM7_Ionization_Energy_ev	7.546
PM7_Energy_Gap_ev	5.761
PM7_Global_Hardness_ev	2.8805
PM7_Global_Softness_ev	0.3471619510501649
PM7_Chemical_Potential_ev	-4.6655
PM7_Electronigativity_ev	4.6655
PM7_Back_Donation_Energy_ev	-0.720125
PM7_Electrophilicity_ev	3.7783180437424058
OPENEYE_Name	3-[(trimethylammonio)amino]propanoate
SMILES	C(=O)(CCN[N+](C)(C)C)[O-]
Canonical_SMILES	OC(=O)CCN[N+](C)(C)C
InChI	1/C6H14N2O2/c1-8(2,3)7-5-4-6(9)10/h7H,4-5H2,1-3H3
InChI_3D	1S/C6H14N2O2/c1-8(2,3)7-5-4-6(9)10/h7H,4-5H2,1-3H3/p+1
AuxInfo	1/0/N:2,3,4,5,6,1,7,8,9,10/E:(1,2,3)(9,10)/CRV:8+1,9-1/rA:24nCCCCCCNN+O-OHHHHHHHHHHHHHH/rB:;;;s1;s5;s6;s2s3s4s7;s1;d1;s2;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s6;s6;s7;/rC:;1.2321,-3.866,0;2.2321,-2.866,0;.2321,-2.866,0;-.5,-.866,0;.366,-1.366,0;1.2321,-1.866,0;1.2321,-2.866,0;-.5,.866,0;1,0,0;.7321,-3.866,0;1.7321,-3.866,0;1.2321,-4.366,0;2.2321,-3.366,0;2.2321,-2.366,0;2.7321,-2.866,0;.2321,-3.366,0;.2321,-2.366,0;-.2679,-2.866,0;-.933,-.616,0;-.75,-1.299,0;.116,-1.799,0;.616,-.933,0;1.6651,-1.616,0;
Duplicates	DB13723
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13723.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13723.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013500-0000013749/DB13723.sdf