CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04924_p7 (5272)

Formula C₂₀H₂₇N₂O₄

MW 359.44

InChIKey QQQIECGTIMUVDS-FVFAFRGUNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 53

Number_Heavy_Atoms 26

Number_Rings 2

Number_Bonds 54

Rotat_Bonds 10

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.73

logP 1.548

PSA 61.23

MR 101.976

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 44.76152

PM7_Total_Energy_ev -4366.75563

PM7_Electronic_Energy_ev -33340.21884

PM7_Dipole_Debye 32.69999

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.071

PM7_LUMO_Energy_ev -4.317

PM7_COSMO_Area_square_ang 412.24

PM7_COSMO_Volue_cubic_ang 451.5

PM7_Electron_Affinity_ev 4.317

PM7_Ionization_Energy_ev 10.071

PM7_Energy_Gap_ev 5.754

PM7_Global_Hardness_ev 2.877

PM7_Global_Softness_ev 0.3475842891901286

PM7_Chemical_Potential_ev -7.194

PM7_Electronigativity_ev 7.194

PM7_Back_Donation_Energy_ev -0.71925

PM7_Electrophilicity_ev 8.994375391032325

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

SMILES c1cc(c(cc1C(=O)NCc2ccc(cc2)OCC[NH+](C)C)OC)OC

Canonical_SMILES COc1cc(ccc1OC)C(=O)NCc1ccc(cc1)OCC[NH+](C)C

InChI 1/C20H26N2O4/c1-22(2)11-12-26-17-8-5-15(6-9-17)14-21-20(23)16-7-10-18(24-3)19(13-16)25-4/h5-10,13H,11-12,14H2,1-4H3,(H,21,23)/p+1/fC20H27N2O4/h21-22H/q+1

InChI_3D 1S/C20H26N2O4/c1-22(2)11-12-26-17-8-5-15(6-9-17)14-21-20(23)16-7-10-18(24-3)19(13-16)25-4/h5-10,13H,11-12,14H2,1-4H3,(H,21,23)/p+1

AuxInfo 1/1/N:14,15,16,17,2,3,1,5,6,4,19,20,7,18,9,8,10,11,12,13,21,22,23,24,25,26/E:(1,2)(5,6)(8,9)/F:m/E:m/rA:53nCCCCCCCCCCCCCCCCCCCCNN+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;;s1d7;s2d3;s5d6;s4;s7d11;s8;;;;;s9;;s19;s13s18;s14s15s19;d13;s11s16;s12s17;s10s20;s1;s2;s3;s4;s5;s6;s7;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;/rC:;3.4576,-3.0063,0;4.3273,-1.505,0;-.8675,.4975,0;4.3274,-3.5101,0;5.1971,-2.0089,0;.8675,1.5027,0;.8675,.4975,0;3.4619,-2.0063,0;5.2015,-3.014,0;-.8675,1.5027,0;0,2.0104,0;1.7328,-.0038,0;5.0625,-6.5138,0;6.061,-7.5152,0;-2.3886,3.3732,0;.866,3.5104,0;2.5966,-1.505,0;6.0639,-5.5152,0;6.0654,-4.5152,0;1.7313,-1.0038,0;6.0625,-6.5152,0;2.5995,.495,0;-2.3856,2.3732,0;0,3.0104,0;6.0668,-3.5152,0;0,-.5,0;3.0239,-3.255,0;4.3273,-1.005,0;-1.3001,.2469,0;4.3252,-4.0101,0;5.6297,-1.7582,0;1.3012,1.7514,0;5.0632,-6.0138,0;5.0618,-7.0138,0;4.5625,-6.5131,0;5.561,-7.5145,0;6.561,-7.516,0;6.0603,-8.0152,0;-1.8886,3.3747,0;-2.8886,3.3717,0;-2.39,3.8732,0;1.116,3.0774,0;1.299,3.7604,0;.616,3.9434,0;2.8473,-1.0724,0;2.346,-1.9377,0;5.5639,-5.5145,0;6.5639,-5.516,0;6.5654,-4.516,0;5.5654,-4.5145,0;1.298,-1.2531,0;6.5625,-6.516,0;

Duplicates DB04924_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04924_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04924_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04924_p7.sdf

Formula	C₂₀H₂₇N₂O₄
MW	359.44
InChIKey	QQQIECGTIMUVDS-FVFAFRGUNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	53
Number_Heavy_Atoms	26
Number_Rings	2
Number_Bonds	54
Rotat_Bonds	10
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.73
logP	1.548
PSA	61.23
MR	101.976
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	44.76152
PM7_Total_Energy_ev	-4366.75563
PM7_Electronic_Energy_ev	-33340.21884
PM7_Dipole_Debye	32.69999
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.071
PM7_LUMO_Energy_ev	-4.317
PM7_COSMO_Area_square_ang	412.24
PM7_COSMO_Volue_cubic_ang	451.5
PM7_Electron_Affinity_ev	4.317
PM7_Ionization_Energy_ev	10.071
PM7_Energy_Gap_ev	5.754
PM7_Global_Hardness_ev	2.877
PM7_Global_Softness_ev	0.3475842891901286
PM7_Chemical_Potential_ev	-7.194
PM7_Electronigativity_ev	7.194
PM7_Back_Donation_Energy_ev	-0.71925
PM7_Electrophilicity_ev	8.994375391032325
OPENEYE_Name	2-[4-[[(3,4-dimethoxybenzoyl)amino]methyl]phenoxy]ethyl-dimethyl-ammonium
SMILES	c1cc(c(cc1C(=O)NCc2ccc(cc2)OCC[NH+](C)C)OC)OC
Canonical_SMILES	COc1cc(ccc1OC)C(=O)NCc1ccc(cc1)OCC[NH+](C)C
InChI	1/C20H26N2O4/c1-22(2)11-12-26-17-8-5-15(6-9-17)14-21-20(23)16-7-10-18(24-3)19(13-16)25-4/h5-10,13H,11-12,14H2,1-4H3,(H,21,23)/p+1/fC20H27N2O4/h21-22H/q+1
InChI_3D	1S/C20H26N2O4/c1-22(2)11-12-26-17-8-5-15(6-9-17)14-21-20(23)16-7-10-18(24-3)19(13-16)25-4/h5-10,13H,11-12,14H2,1-4H3,(H,21,23)/p+1
AuxInfo	1/1/N:14,15,16,17,2,3,1,5,6,4,19,20,7,18,9,8,10,11,12,13,21,22,23,24,25,26/E:(1,2)(5,6)(8,9)/F:m/E:m/rA:53nCCCCCCCCCCCCCCCCCCCCNN+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;;s1d7;s2d3;s5d6;s4;s7d11;s8;;;;;s9;;s19;s13s18;s14s15s19;d13;s11s16;s12s17;s10s20;s1;s2;s3;s4;s5;s6;s7;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;/rC:;3.4576,-3.0063,0;4.3273,-1.505,0;-.8675,.4975,0;4.3274,-3.5101,0;5.1971,-2.0089,0;.8675,1.5027,0;.8675,.4975,0;3.4619,-2.0063,0;5.2015,-3.014,0;-.8675,1.5027,0;0,2.0104,0;1.7328,-.0038,0;5.0625,-6.5138,0;6.061,-7.5152,0;-2.3886,3.3732,0;.866,3.5104,0;2.5966,-1.505,0;6.0639,-5.5152,0;6.0654,-4.5152,0;1.7313,-1.0038,0;6.0625,-6.5152,0;2.5995,.495,0;-2.3856,2.3732,0;0,3.0104,0;6.0668,-3.5152,0;0,-.5,0;3.0239,-3.255,0;4.3273,-1.005,0;-1.3001,.2469,0;4.3252,-4.0101,0;5.6297,-1.7582,0;1.3012,1.7514,0;5.0632,-6.0138,0;5.0618,-7.0138,0;4.5625,-6.5131,0;5.561,-7.5145,0;6.561,-7.516,0;6.0603,-8.0152,0;-1.8886,3.3747,0;-2.8886,3.3717,0;-2.39,3.8732,0;1.116,3.0774,0;1.299,3.7604,0;.616,3.9434,0;2.8473,-1.0724,0;2.346,-1.9377,0;5.5639,-5.5145,0;6.5639,-5.516,0;6.5654,-4.516,0;5.5654,-4.5145,0;1.298,-1.2531,0;6.5625,-6.516,0;
Duplicates	DB04924_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04924_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04924_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004750-0000004999/DB04924_p7.sdf