CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00211_s0_p0 (143)

Formula C₁₂H₁₈N₂O₄

MW 254.29

InChIKey PTKSEFOSCHHMPD-YHMJCDSINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 18

Number_Rings 1

Number_Bonds 36

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 6

HB_Donor 3

HB_Acceptor 2

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -0.78

logP 0.9033

PSA 93.81

MR 65.6839

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -138.66302

PM7_Total_Energy_ev -3270.05747

PM7_Electronic_Energy_ev -21308.86014

PM7_Dipole_Debye 2.58822

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.437

PM7_LUMO_Energy_ev -0.013

PM7_COSMO_Area_square_ang 287.25

PM7_COSMO_Volue_cubic_ang 310.27

PM7_Electron_Affinity_ev 0.013

PM7_Ionization_Energy_ev 8.437

PM7_Energy_Gap_ev 8.424

PM7_Global_Hardness_ev 4.212

PM7_Global_Softness_ev 0.23741690408357075

PM7_Chemical_Potential_ev -4.225

PM7_Electronigativity_ev 4.225

PM7_Back_Donation_Energy_ev -1.053

PM7_Electrophilicity_ev 2.119020061728395

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

SMILES c1cc(c(cc1OC)C(CNC(=O)CN)O)OC

Canonical_SMILES COc1ccc(cc1[C@@H](CNC(=O)CN)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)/f/h14H

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)/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:36cCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHHHH/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;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;;0,2.0104,0;4.3345,2.4925,0;.866,-1.5,0;-.866,3.5104,0;5.202,2.9899,0;2.6025,2.4976,0;1.735,2.0001,0;6.0695,3.4874,0;3.47,2.995,0;4.3316,1.4925,0;2.2324,1.1326,0;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;5.4508,2.5562,0;4.9533,3.4237,0;2.8512,2.0638,0;2.3538,2.9313,0;1.4863,2.4339,0;6.5018,3.2361,0;6.071,3.9874,0;3.4715,3.495,0;2.7324,1.1312,0;

Duplicates DB00211_s0_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00211_s0_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00211_s0_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00211_s0_p0.sdf

Formula	C₁₂H₁₈N₂O₄
MW	254.29
InChIKey	PTKSEFOSCHHMPD-YHMJCDSINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	18
Number_Rings	1
Number_Bonds	36
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	6
HB_Donor	3
HB_Acceptor	2
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-0.78
logP	0.9033
PSA	93.81
MR	65.6839
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-138.66302
PM7_Total_Energy_ev	-3270.05747
PM7_Electronic_Energy_ev	-21308.86014
PM7_Dipole_Debye	2.58822
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.437
PM7_LUMO_Energy_ev	-0.013
PM7_COSMO_Area_square_ang	287.25
PM7_COSMO_Volue_cubic_ang	310.27
PM7_Electron_Affinity_ev	0.013
PM7_Ionization_Energy_ev	8.437
PM7_Energy_Gap_ev	8.424
PM7_Global_Hardness_ev	4.212
PM7_Global_Softness_ev	0.23741690408357075
PM7_Chemical_Potential_ev	-4.225
PM7_Electronigativity_ev	4.225
PM7_Back_Donation_Energy_ev	-1.053
PM7_Electrophilicity_ev	2.119020061728395
OPENEYE_Name	2-amino-~{N}-[(2~{S})-2-(2,5-dimethoxyphenyl)-2-hydroxy-ethyl]acetamide
SMILES	c1cc(c(cc1OC)C(CNC(=O)CN)O)OC
Canonical_SMILES	COc1ccc(cc1[C@@H](CNC(=O)CN)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)/f/h14H
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)/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:36cCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHHHH/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;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;;0,2.0104,0;4.3345,2.4925,0;.866,-1.5,0;-.866,3.5104,0;5.202,2.9899,0;2.6025,2.4976,0;1.735,2.0001,0;6.0695,3.4874,0;3.47,2.995,0;4.3316,1.4925,0;2.2324,1.1326,0;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;5.4508,2.5562,0;4.9533,3.4237,0;2.8512,2.0638,0;2.3538,2.9313,0;1.4863,2.4339,0;6.5018,3.2361,0;6.071,3.9874,0;3.4715,3.495,0;2.7324,1.1312,0;
Duplicates	DB00211_s0_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00211_s0_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00211_s0_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/DB00211_s0_p0.sdf