CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00662_p7 (725)

Formula C₂₁H₂₉N₂O₅

MW 389.47

InChIKey FEZBIKUBAYAZIU-GOIYDZJONA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 57

Number_Heavy_Atoms 28

Number_Rings 2

Number_Bonds 58

Rotat_Bonds 11

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.81

logP 1.5566

PSA 70.46

MR 108.468

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 12.7008

PM7_Total_Energy_ev -4811.35874

PM7_Electronic_Energy_ev -38231.78575

PM7_Dipole_Debye 39.81544

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.43

PM7_LUMO_Energy_ev -4.395

PM7_COSMO_Area_square_ang 438.69

PM7_COSMO_Volue_cubic_ang 482.77

PM7_Electron_Affinity_ev 4.395

PM7_Ionization_Energy_ev 10.43

PM7_Energy_Gap_ev 6.035

PM7_Global_Hardness_ev 3.0175

PM7_Global_Softness_ev 0.33140016570008285

PM7_Chemical_Potential_ev -7.4125

PM7_Electronigativity_ev 7.4125

PM7_Back_Donation_Energy_ev -0.754375

PM7_Electrophilicity_ev 9.104416942833472

OPENEYE_Name dimethyl-[2-[4-[[(3,4,5-trimethoxybenzoyl)amino]methyl]phenoxy]ethyl]ammonium

SMILES c1cc(ccc1CNC(=O)c2cc(c(c(c2)OC)OC)OC)OCC[NH+](C)C

Canonical_SMILES COc1cc(cc(c1OC)OC)C(=O)NCc1ccc(cc1)OCC[NH+](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)/p+1/fC21H29N2O5/h22-23H/q+1

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)/p+1

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:57nCCCCCCCCCCCCCCCCCCCCCNN+OOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s23;/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;-3.0981,3.6444,0;-3.4641,5.0104,0;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;-2.6651,3.3944,0;-3.5311,3.8944,0;-3.3481,3.2114,0;-3.7141,4.5774,0;-3.2141,5.4434,0;-3.8971,5.2604,0;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;-2.3481,4.9434,0;

Duplicates DB00662_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00662_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00662_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00662_p7.sdf

Formula	C₂₁H₂₉N₂O₅
MW	389.47
InChIKey	FEZBIKUBAYAZIU-GOIYDZJONA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	57
Number_Heavy_Atoms	28
Number_Rings	2
Number_Bonds	58
Rotat_Bonds	11
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.81
logP	1.5566
PSA	70.46
MR	108.468
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	12.7008
PM7_Total_Energy_ev	-4811.35874
PM7_Electronic_Energy_ev	-38231.78575
PM7_Dipole_Debye	39.81544
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.43
PM7_LUMO_Energy_ev	-4.395
PM7_COSMO_Area_square_ang	438.69
PM7_COSMO_Volue_cubic_ang	482.77
PM7_Electron_Affinity_ev	4.395
PM7_Ionization_Energy_ev	10.43
PM7_Energy_Gap_ev	6.035
PM7_Global_Hardness_ev	3.0175
PM7_Global_Softness_ev	0.33140016570008285
PM7_Chemical_Potential_ev	-7.4125
PM7_Electronigativity_ev	7.4125
PM7_Back_Donation_Energy_ev	-0.754375
PM7_Electrophilicity_ev	9.104416942833472
OPENEYE_Name	dimethyl-[2-[4-[[(3,4,5-trimethoxybenzoyl)amino]methyl]phenoxy]ethyl]ammonium
SMILES	c1cc(ccc1CNC(=O)c2cc(c(c(c2)OC)OC)OC)OCC[NH+](C)C
Canonical_SMILES	COc1cc(cc(c1OC)OC)C(=O)NCc1ccc(cc1)OCC[NH+](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)/p+1/fC21H29N2O5/h22-23H/q+1
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)/p+1
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:57nCCCCCCCCCCCCCCCCCCCCCNN+OOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s23;/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;-3.0981,3.6444,0;-3.4641,5.0104,0;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;-2.6651,3.3944,0;-3.5311,3.8944,0;-3.3481,3.2114,0;-3.7141,4.5774,0;-3.2141,5.4434,0;-3.8971,5.2604,0;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;-2.3481,4.9434,0;
Duplicates	DB00662_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00662_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00662_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00662_p7.sdf