CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00662_p0 (724)

Formula C₂₁H₂₈N₂O₅

MW 388.46

InChIKey FEZBIKUBAYAZIU-QWOVJGMINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 28

Number_Rings 2

Number_Bonds 57

Rotat_Bonds 11

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.81

logP 2.9737

PSA 69.26

MR 107.21

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -136.38491

PM7_Total_Energy_ev -4804.50995

PM7_Electronic_Energy_ev -37634.66467

PM7_Dipole_Debye 7.18562

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.099

PM7_LUMO_Energy_ev -0.445

PM7_COSMO_Area_square_ang 442.23

PM7_COSMO_Volue_cubic_ang 475.12

PM7_Electron_Affinity_ev 0.445

PM7_Ionization_Energy_ev 9.099

PM7_Energy_Gap_ev 8.654

PM7_Global_Hardness_ev 4.327

PM7_Global_Softness_ev 0.23110700254217703

PM7_Chemical_Potential_ev -4.772

PM7_Electronigativity_ev 4.772

PM7_Back_Donation_Energy_ev -1.08175

PM7_Electrophilicity_ev 2.631382482089207

OPENEYE_Name ~{N}-[[4-[2-(dimethylamino)ethoxy]phenyl]methyl]-3,4,5-trimethoxy-benzamide

SMILES c1cc(ccc1CNC(=O)c2cc(c(c(c2)OC)OC)OC)OCCN(C)C

Canonical_SMILES COc1cc(cc(c1OC)OC)C(=O)NCc1ccc(cc1)OCCN(C)C

InChI 1/C21H28N2O5/c1-23(2)10-11-28-17-8-6-15(7-9-17)14-22-21(24)16-12-18(25-3)20(27-5)19(13-16)26-4/h6-9,12-13H,10-11,14H2,1-5H3,(H,22,24)/f/h22H

InChI_3D 1S/C21H28N2O5/c1-23(2)10-11-28-17-8-6-15(7-9-17)14-22-21(24)16-12-18(25-3)20(27-5)19(13-16)26-4/h6-9,12-13H,10-11,14H2,1-5H3,(H,22,24)

AuxInfo 1/1/N:14,15,16,17,18,1,2,3,4,20,21,5,6,19,8,7,9,10,11,12,13,22,23,24,25,26,27,28/E:(1,2)(3,4)(6,7)(8,9)(12,13)(18,19)(25,26)/F:m/E:m/rA:56nCCCCCCCCCCCCCCCCCCCCCNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5s6;s1d2;s3d4;s5;d6;d10s11;s7;;;;;;s8;;s20;s13s19;s14s15s20;d13;s10s16;s11s17;s12s18;s9s21;s1;s2;s3;s4;s5;s6;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;1.7335,-3.9975,0;-.0015,-3.9975,0;.866,-3.5,0;;0,2.0104,0;1.7335,-5.0027,0;-.0015,-5.0027,0;.866,-5.5104,0;.866,-2.5,0;-3.4641,4.0104,0;-2.5981,5.5104,0;4.1162,-5.3707,0;-1.7335,-4.9976,0;1.7321,-7.0104,0;0,-1,0;-1.7321,4.0104,0;-.866,3.5104,0;0,-2,0;-2.5981,4.5104,0;1.7321,-2,0;3.2516,-5.8732,0;-.869,-5.5001,0;.866,-6.5104,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.1662,-3.7469,0;-.4341,-3.7469,0;-3.2141,3.5774,0;-3.7141,4.4434,0;-3.8971,3.7604,0;-3.0981,5.5104,0;-2.0981,5.5104,0;-2.5981,6.0104,0;3.8649,-4.9384,0;4.3675,-5.8029,0;4.5485,-5.1194,0;-1.4822,-4.5653,0;-1.9848,-5.4299,0;-2.1658,-4.7463,0;1.4821,-7.4434,0;1.9821,-6.5774,0;2.1651,-7.2604,0;.5,-1,0;-.5,-1,0;-1.9821,3.5774,0;-1.4821,4.4434,0;-.616,3.9434,0;-1.116,3.0774,0;-.433,-2.25,0;

Duplicates DB00662_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00662_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00662_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00662_p0.sdf

Formula	C₂₁H₂₈N₂O₅
MW	388.46
InChIKey	FEZBIKUBAYAZIU-QWOVJGMINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	28
Number_Rings	2
Number_Bonds	57
Rotat_Bonds	11
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.81
logP	2.9737
PSA	69.26
MR	107.21
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-136.38491
PM7_Total_Energy_ev	-4804.50995
PM7_Electronic_Energy_ev	-37634.66467
PM7_Dipole_Debye	7.18562
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.099
PM7_LUMO_Energy_ev	-0.445
PM7_COSMO_Area_square_ang	442.23
PM7_COSMO_Volue_cubic_ang	475.12
PM7_Electron_Affinity_ev	0.445
PM7_Ionization_Energy_ev	9.099
PM7_Energy_Gap_ev	8.654
PM7_Global_Hardness_ev	4.327
PM7_Global_Softness_ev	0.23110700254217703
PM7_Chemical_Potential_ev	-4.772
PM7_Electronigativity_ev	4.772
PM7_Back_Donation_Energy_ev	-1.08175
PM7_Electrophilicity_ev	2.631382482089207
OPENEYE_Name	~{N}-[[4-[2-(dimethylamino)ethoxy]phenyl]methyl]-3,4,5-trimethoxy-benzamide
SMILES	c1cc(ccc1CNC(=O)c2cc(c(c(c2)OC)OC)OC)OCCN(C)C
Canonical_SMILES	COc1cc(cc(c1OC)OC)C(=O)NCc1ccc(cc1)OCCN(C)C
InChI	1/C21H28N2O5/c1-23(2)10-11-28-17-8-6-15(7-9-17)14-22-21(24)16-12-18(25-3)20(27-5)19(13-16)26-4/h6-9,12-13H,10-11,14H2,1-5H3,(H,22,24)/f/h22H
InChI_3D	1S/C21H28N2O5/c1-23(2)10-11-28-17-8-6-15(7-9-17)14-22-21(24)16-12-18(25-3)20(27-5)19(13-16)26-4/h6-9,12-13H,10-11,14H2,1-5H3,(H,22,24)
AuxInfo	1/1/N:14,15,16,17,18,1,2,3,4,20,21,5,6,19,8,7,9,10,11,12,13,22,23,24,25,26,27,28/E:(1,2)(3,4)(6,7)(8,9)(12,13)(18,19)(25,26)/F:m/E:m/rA:56nCCCCCCCCCCCCCCCCCCCCCNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5s6;s1d2;s3d4;s5;d6;d10s11;s7;;;;;;s8;;s20;s13s19;s14s15s20;d13;s10s16;s11s17;s12s18;s9s21;s1;s2;s3;s4;s5;s6;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;1.7335,-3.9975,0;-.0015,-3.9975,0;.866,-3.5,0;;0,2.0104,0;1.7335,-5.0027,0;-.0015,-5.0027,0;.866,-5.5104,0;.866,-2.5,0;-3.4641,4.0104,0;-2.5981,5.5104,0;4.1162,-5.3707,0;-1.7335,-4.9976,0;1.7321,-7.0104,0;0,-1,0;-1.7321,4.0104,0;-.866,3.5104,0;0,-2,0;-2.5981,4.5104,0;1.7321,-2,0;3.2516,-5.8732,0;-.869,-5.5001,0;.866,-6.5104,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.1662,-3.7469,0;-.4341,-3.7469,0;-3.2141,3.5774,0;-3.7141,4.4434,0;-3.8971,3.7604,0;-3.0981,5.5104,0;-2.0981,5.5104,0;-2.5981,6.0104,0;3.8649,-4.9384,0;4.3675,-5.8029,0;4.5485,-5.1194,0;-1.4822,-4.5653,0;-1.9848,-5.4299,0;-2.1658,-4.7463,0;1.4821,-7.4434,0;1.9821,-6.5774,0;2.1651,-7.2604,0;.5,-1,0;-.5,-1,0;-1.9821,3.5774,0;-1.4821,4.4434,0;-.616,3.9434,0;-1.116,3.0774,0;-.433,-2.25,0;
Duplicates	DB00662_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00662_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00662_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00662_p0.sdf