CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00211_s0_p7 (144)

Formula C₁₂H₁₉N₂O₄

MW 255.29

InChIKey PTKSEFOSCHHMPD-ZIPMNNIGNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 37

Number_Heavy_Atoms 18

Number_Rings 1

Number_Bonds 37

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 6

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -0.78

logP -0.5138

PSA 95.43

MR 66.9416

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 7.5098

PM7_Total_Energy_ev -3277.06864

PM7_Electronic_Energy_ev -21520.66104

PM7_Dipole_Debye 22.50732

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.588

PM7_LUMO_Energy_ev -4.05

PM7_COSMO_Area_square_ang 291.66

PM7_COSMO_Volue_cubic_ang 313.22

PM7_Electron_Affinity_ev 4.05

PM7_Ionization_Energy_ev 10.588

PM7_Energy_Gap_ev 6.538

PM7_Global_Hardness_ev 3.269

PM7_Global_Softness_ev 0.3059039461609055

PM7_Chemical_Potential_ev -7.319

PM7_Electronigativity_ev 7.319

PM7_Back_Donation_Energy_ev -0.81725

PM7_Electrophilicity_ev 8.193294738452126

OPENEYE_Name [2-[[(2~{S})-2-(2,5-dimethoxyphenyl)-2-hydroxy-ethyl]amino]-2-oxo-ethyl]ammonium

SMILES c1cc(c(cc1OC)C(CNC(=O)C[NH3+])O)OC

Canonical_SMILES COc1ccc(cc1[C@@H](CNC(=O)C[NH3+])O)OC

InChI 1/C12H18N2O4/c1-17-8-3-4-11(18-2)9(5-8)10(15)7-14-12(16)6-13/h3-5,10,15H,6-7,13H2,1-2H3,(H,14,16)/p+1/fC12H19N2O4/h13-14H/q+1

InChI_3D 1S/C12H18N2O4/c1-17-8-3-4-11(18-2)9(5-8)10(15)7-14-12(16)6-13/h3-5,10,15H,6-7,13H2,1-2H3,(H,14,16)/p+1/t10-/m1/s1

AuxInfo 1/1/N:8,9,1,2,3,10,11,5,4,12,6,7,13,14,16,15,17,18/F:m/rA:37cCCCCCCCCCCCCN+NOOOOHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d3;s2d4;;;;s7;;s4s11;s10;s7s11;d7;s12;s5s8;s6s9;s1;s2;s3;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s13;s13;s14;s16;s13;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;;0,2.0104,0;3.4729,3.995,0;.866,-1.5,0;-.866,3.5104,0;4.3404,4.4925,0;2.6025,2.4976,0;1.735,2.0001,0;5.2079,4.9899,0;3.47,2.995,0;2.6084,4.4976,0;1.2376,2.8676,0;0,-1,0;0,3.0104,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3001,.2469,0;1.116,-1.067,0;.616,-1.933,0;1.299,-1.75,0;-1.116,3.0774,0;-.616,3.9434,0;-1.299,3.7604,0;4.0917,4.9262,0;4.5892,4.0587,0;2.3538,2.9313,0;2.8512,2.0638,0;1.9837,1.5664,0;4.9592,5.4237,0;5.4567,4.5562,0;3.9023,2.7438,0;1.4888,3.2999,0;5.6417,5.2386,0;

Duplicates DB00211_s0_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00211_s0_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00211_s0_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00211_s0_p7.sdf

Formula	C₁₂H₁₉N₂O₄
MW	255.29
InChIKey	PTKSEFOSCHHMPD-ZIPMNNIGNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	37
Number_Heavy_Atoms	18
Number_Rings	1
Number_Bonds	37
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	6
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-0.78
logP	-0.5138
PSA	95.43
MR	66.9416
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	7.5098
PM7_Total_Energy_ev	-3277.06864
PM7_Electronic_Energy_ev	-21520.66104
PM7_Dipole_Debye	22.50732
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.588
PM7_LUMO_Energy_ev	-4.05
PM7_COSMO_Area_square_ang	291.66
PM7_COSMO_Volue_cubic_ang	313.22
PM7_Electron_Affinity_ev	4.05
PM7_Ionization_Energy_ev	10.588
PM7_Energy_Gap_ev	6.538
PM7_Global_Hardness_ev	3.269
PM7_Global_Softness_ev	0.3059039461609055
PM7_Chemical_Potential_ev	-7.319
PM7_Electronigativity_ev	7.319
PM7_Back_Donation_Energy_ev	-0.81725
PM7_Electrophilicity_ev	8.193294738452126
OPENEYE_Name	[2-[[(2~{S})-2-(2,5-dimethoxyphenyl)-2-hydroxy-ethyl]amino]-2-oxo-ethyl]ammonium
SMILES	c1cc(c(cc1OC)C(CNC(=O)C[NH3+])O)OC
Canonical_SMILES	COc1ccc(cc1[C@@H](CNC(=O)C[NH3+])O)OC
InChI	1/C12H18N2O4/c1-17-8-3-4-11(18-2)9(5-8)10(15)7-14-12(16)6-13/h3-5,10,15H,6-7,13H2,1-2H3,(H,14,16)/p+1/fC12H19N2O4/h13-14H/q+1
InChI_3D	1S/C12H18N2O4/c1-17-8-3-4-11(18-2)9(5-8)10(15)7-14-12(16)6-13/h3-5,10,15H,6-7,13H2,1-2H3,(H,14,16)/p+1/t10-/m1/s1
AuxInfo	1/1/N:8,9,1,2,3,10,11,5,4,12,6,7,13,14,16,15,17,18/F:m/rA:37cCCCCCCCCCCCCN+NOOOOHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d3;s2d4;;;;s7;;s4s11;s10;s7s11;d7;s12;s5s8;s6s9;s1;s2;s3;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s13;s13;s14;s16;s13;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;;0,2.0104,0;3.4729,3.995,0;.866,-1.5,0;-.866,3.5104,0;4.3404,4.4925,0;2.6025,2.4976,0;1.735,2.0001,0;5.2079,4.9899,0;3.47,2.995,0;2.6084,4.4976,0;1.2376,2.8676,0;0,-1,0;0,3.0104,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3001,.2469,0;1.116,-1.067,0;.616,-1.933,0;1.299,-1.75,0;-1.116,3.0774,0;-.616,3.9434,0;-1.299,3.7604,0;4.0917,4.9262,0;4.5892,4.0587,0;2.3538,2.9313,0;2.8512,2.0638,0;1.9837,1.5664,0;4.9592,5.4237,0;5.4567,4.5562,0;3.9023,2.7438,0;1.4888,3.2999,0;5.6417,5.2386,0;
Duplicates	DB00211_s0_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00211_s0_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00211_s0_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00211_s0_p7.sdf