CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04292_p7 (4606)

Formula C₁₃H₂₁N₂O₂

MW 237.32

InChIKey RXWNCPQKMXQDHN-OFJZQECJNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 39

Number_Heavy_Atoms 17

Number_Rings 1

Number_Bonds 39

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 4

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -0.7

logP -0.604

PSA 81.55

MR 70.2053

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 72.41297

PM7_Total_Energy_ev -2836.76728

PM7_Electronic_Energy_ev -20446.3094

PM7_Dipole_Debye 4.86665

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.617

PM7_LUMO_Energy_ev -3.503

PM7_COSMO_Area_square_ang 261.93

PM7_COSMO_Volue_cubic_ang 311.14

PM7_Electron_Affinity_ev 3.503

PM7_Ionization_Energy_ev 12.617

PM7_Energy_Gap_ev 9.114

PM7_Global_Hardness_ev 4.557

PM7_Global_Softness_ev 0.21944261575597981

PM7_Chemical_Potential_ev -8.06

PM7_Electronigativity_ev 8.06

PM7_Back_Donation_Energy_ev -1.13925

PM7_Electrophilicity_ev 7.127891156462585

OPENEYE_Name (2~{S})-2-azaniumyl-3-[4-[(isopropylammonio)methyl]phenyl]propanoate

SMILES c1cc(ccc1CC(C(=O)[O-])[NH3+])C[NH2+]C(C)C

Canonical_SMILES CC([NH2+]Cc1ccc(cc1)C[C@@H](C(=O)O)[NH3+])C

InChI 1/C13H20N2O2/c1-9(2)15-8-11-5-3-10(4-6-11)7-12(14)13(16)17/h3-6,9,12,15H,7-8,14H2,1-2H3,(H,16,17)/p+1/fC13H21N2O2/h14-15H/q+1

InChI_3D 1S/C13H20N2O2/c1-9(2)15-8-11-5-3-10(4-6-11)7-12(14)13(16)17/h3-6,9,12,15H,7-8,14H2,1-2H3,(H,16,17)/p+2/t12-/m0/s1

AuxInfo 1/1/N:8,9,1,2,3,4,10,11,13,5,6,12,7,14,15,16,17/E:(1,2)(3,4)(5,6)(16,17)/F:m/E:m/rA:38cCCCCCCCCCCCCCN+N+OO-HHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;s5;s6;s7s10;s8s9;s12;s11s13;d7;s7;s1;s2;s3;s4;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s13;s14;s14;s15;s14;s15;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;1,-2,0;1,5.0104,0;-1,5.0104,0;0,-1,0;0,3.0104,0;0,-2,0;0,5.0104,0;-1,-2,0;0,4.0104,0;1.5,-2.866,0;1.5,-1.134,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1,5.5104,0;1,4.5104,0;1.5,5.0104,0;-1,4.5104,0;-1,5.5104,0;-1.5,5.0104,0;.5,-1,0;-.5,-1,0;-.5,3.0104,0;.5,3.0104,0;0,-2.5,0;0,5.5104,0;-1,-2.5,0;-1,-1.5,0;-.5,4.0104,0;-1.5,-2,0;.5,4.0104,0;

Duplicates DB04292_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04292_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04292_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04292_p7.sdf

Formula	C₁₃H₂₁N₂O₂
MW	237.32
InChIKey	RXWNCPQKMXQDHN-OFJZQECJNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	39
Number_Heavy_Atoms	17
Number_Rings	1
Number_Bonds	39
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	4
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-0.7
logP	-0.604
PSA	81.55
MR	70.2053
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	72.41297
PM7_Total_Energy_ev	-2836.76728
PM7_Electronic_Energy_ev	-20446.3094
PM7_Dipole_Debye	4.86665
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.617
PM7_LUMO_Energy_ev	-3.503
PM7_COSMO_Area_square_ang	261.93
PM7_COSMO_Volue_cubic_ang	311.14
PM7_Electron_Affinity_ev	3.503
PM7_Ionization_Energy_ev	12.617
PM7_Energy_Gap_ev	9.114
PM7_Global_Hardness_ev	4.557
PM7_Global_Softness_ev	0.21944261575597981
PM7_Chemical_Potential_ev	-8.06
PM7_Electronigativity_ev	8.06
PM7_Back_Donation_Energy_ev	-1.13925
PM7_Electrophilicity_ev	7.127891156462585
OPENEYE_Name	(2~{S})-2-azaniumyl-3-[4-[(isopropylammonio)methyl]phenyl]propanoate
SMILES	c1cc(ccc1CC(C(=O)[O-])[NH3+])C[NH2+]C(C)C
Canonical_SMILES	CC([NH2+]Cc1ccc(cc1)C[C@@H](C(=O)O)[NH3+])C
InChI	1/C13H20N2O2/c1-9(2)15-8-11-5-3-10(4-6-11)7-12(14)13(16)17/h3-6,9,12,15H,7-8,14H2,1-2H3,(H,16,17)/p+1/fC13H21N2O2/h14-15H/q+1
InChI_3D	1S/C13H20N2O2/c1-9(2)15-8-11-5-3-10(4-6-11)7-12(14)13(16)17/h3-6,9,12,15H,7-8,14H2,1-2H3,(H,16,17)/p+2/t12-/m0/s1
AuxInfo	1/1/N:8,9,1,2,3,4,10,11,13,5,6,12,7,14,15,16,17/E:(1,2)(3,4)(5,6)(16,17)/F:m/E:m/rA:38cCCCCCCCCCCCCCN+N+OO-HHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;s5;s6;s7s10;s8s9;s12;s11s13;d7;s7;s1;s2;s3;s4;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s13;s14;s14;s15;s14;s15;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;1,-2,0;1,5.0104,0;-1,5.0104,0;0,-1,0;0,3.0104,0;0,-2,0;0,5.0104,0;-1,-2,0;0,4.0104,0;1.5,-2.866,0;1.5,-1.134,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1,5.5104,0;1,4.5104,0;1.5,5.0104,0;-1,4.5104,0;-1,5.5104,0;-1.5,5.0104,0;.5,-1,0;-.5,-1,0;-.5,3.0104,0;.5,3.0104,0;0,-2.5,0;0,5.5104,0;-1,-2.5,0;-1,-1.5,0;-.5,4.0104,0;-1.5,-2,0;.5,4.0104,0;
Duplicates	DB04292_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04292_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04292_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04292_p7.sdf