CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01295_s0_p7 (1506)

Formula C₂₀H₂₈NO₄

MW 346.45

InChIKey HXLAFSUPPDYFEO-UPNVCANNNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 53

Number_Heavy_Atoms 25

Number_Rings 2

Number_Bonds 54

Rotat_Bonds 11

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 5

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.8

logP 1.558

PSA 64.53

MR 99.8202

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 8.9404

PM7_Total_Energy_ev -4194.70843

PM7_Electronic_Energy_ev -36369.0822

PM7_Dipole_Debye 7.46252

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.439

PM7_LUMO_Energy_ev -3.394

PM7_COSMO_Area_square_ang 346.42

PM7_COSMO_Volue_cubic_ang 459.27

PM7_Electron_Affinity_ev 3.394

PM7_Ionization_Energy_ev 11.439

PM7_Energy_Gap_ev 8.045

PM7_Global_Hardness_ev 4.0225

PM7_Global_Softness_ev 0.24860161591050342

PM7_Chemical_Potential_ev -7.4165

PM7_Electronigativity_ev 7.4165

PM7_Back_Donation_Energy_ev -1.005625

PM7_Electrophilicity_ev 6.837100341827222

OPENEYE_Name 2-(3,4-dimethoxyphenyl)ethyl-[(2~{S})-2-hydroxy-3-(3-methylphenoxy)propyl]ammonium

SMILES c1cc(cc(c1)OCC(C[NH2+]CCc2ccc(c(c2)OC)OC)O)C

Canonical_SMILES COc1cc(ccc1OC)CC[NH2+]C[C@@H](COc1cccc(c1)C)O

InChI 1/C20H27NO4/c1-15-5-4-6-18(11-15)25-14-17(22)13-21-10-9-16-7-8-19(23-2)20(12-16)24-3/h4-8,11-12,17,21-22H,9-10,13-14H2,1-3H3/p+1/fC20H28NO4/h21H/q+1

InChI_3D 1S/C20H27NO4/c1-15-5-4-6-18(11-15)25-14-17(22)13-21-10-9-16-7-8-19(23-2)20(12-16)24-3/h4-8,11-12,17,21-22H,9-10,13-14H2,1-3H3/p+1/t17-/m0/s1

AuxInfo 1/1/N:13,14,15,1,2,4,3,5,16,17,6,7,18,19,8,9,20,10,11,12,21,22,23,24,25/F:m/rA:53cCCCCCCCCCCCCCCCCCCCCN+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;;;s2d6;s3d7;d4s6;s5;s7d11;s8;;;s9;s16;;;s18s19;s17s18;s20;s11s14;s12s15;s10s19;s1;s2;s3;s4;s5;s6;s7;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s22;s21;/rC:-.8675,.4975,0;;6.929,6.0116,0;-.8675,1.5027,0;7.7972,6.5079,0;.8675,1.5027,0;6.0636,7.5156,0;.8675,.4975,0;6.0622,6.5104,0;0,2.0104,0;7.7986,7.5131,0;6.9319,8.022,0;1.7328,-.0038,0;9.5307,7.5055,0;7.8001,9.5208,0;5.1962,6.0104,0;4.3301,5.5104,0;2.5981,4.5104,0;.866,3.5104,0;1.7321,4.0104,0;3.4641,5.0104,0;1.2321,4.8764,0;8.6669,8.0093,0;6.9333,9.022,0;0,3.0104,0;-1.3001,.2469,0;0,-.5,0;6.9282,5.5116,0;-1.3012,1.7514,0;8.2295,6.2566,0;1.3012,1.7514,0;5.6302,7.765,0;1.9834,.4289,0;1.4822,-.4364,0;2.1654,-.2544,0;9.2788,7.0735,0;9.7826,7.9374,0;9.9626,7.2536,0;8.0494,9.0874,0;7.5507,9.9542,0;8.2334,9.7702,0;4.9462,6.4434,0;5.4462,5.5774,0;4.0801,5.9434,0;4.5801,5.0774,0;2.8481,4.0774,0;2.3481,4.9434,0;.616,3.9434,0;1.116,3.0774,0;1.9821,3.5774,0;3.2141,5.4434,0;1.482,5.3094,0;3.7141,4.5774,0;

Duplicates DB01295_s0_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01295_s0_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01295_s0_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01295_s0_p7.sdf

Formula	C₂₀H₂₈NO₄
MW	346.45
InChIKey	HXLAFSUPPDYFEO-UPNVCANNNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	53
Number_Heavy_Atoms	25
Number_Rings	2
Number_Bonds	54
Rotat_Bonds	11
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	5
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.8
logP	1.558
PSA	64.53
MR	99.8202
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	8.9404
PM7_Total_Energy_ev	-4194.70843
PM7_Electronic_Energy_ev	-36369.0822
PM7_Dipole_Debye	7.46252
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.439
PM7_LUMO_Energy_ev	-3.394
PM7_COSMO_Area_square_ang	346.42
PM7_COSMO_Volue_cubic_ang	459.27
PM7_Electron_Affinity_ev	3.394
PM7_Ionization_Energy_ev	11.439
PM7_Energy_Gap_ev	8.045
PM7_Global_Hardness_ev	4.0225
PM7_Global_Softness_ev	0.24860161591050342
PM7_Chemical_Potential_ev	-7.4165
PM7_Electronigativity_ev	7.4165
PM7_Back_Donation_Energy_ev	-1.005625
PM7_Electrophilicity_ev	6.837100341827222
OPENEYE_Name	2-(3,4-dimethoxyphenyl)ethyl-[(2~{S})-2-hydroxy-3-(3-methylphenoxy)propyl]ammonium
SMILES	c1cc(cc(c1)OCC(C[NH2+]CCc2ccc(c(c2)OC)OC)O)C
Canonical_SMILES	COc1cc(ccc1OC)CC[NH2+]C[C@@H](COc1cccc(c1)C)O
InChI	1/C20H27NO4/c1-15-5-4-6-18(11-15)25-14-17(22)13-21-10-9-16-7-8-19(23-2)20(12-16)24-3/h4-8,11-12,17,21-22H,9-10,13-14H2,1-3H3/p+1/fC20H28NO4/h21H/q+1
InChI_3D	1S/C20H27NO4/c1-15-5-4-6-18(11-15)25-14-17(22)13-21-10-9-16-7-8-19(23-2)20(12-16)24-3/h4-8,11-12,17,21-22H,9-10,13-14H2,1-3H3/p+1/t17-/m0/s1
AuxInfo	1/1/N:13,14,15,1,2,4,3,5,16,17,6,7,18,19,8,9,20,10,11,12,21,22,23,24,25/F:m/rA:53cCCCCCCCCCCCCCCCCCCCCN+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;;;s2d6;s3d7;d4s6;s5;s7d11;s8;;;s9;s16;;;s18s19;s17s18;s20;s11s14;s12s15;s10s19;s1;s2;s3;s4;s5;s6;s7;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s22;s21;/rC:-.8675,.4975,0;;6.929,6.0116,0;-.8675,1.5027,0;7.7972,6.5079,0;.8675,1.5027,0;6.0636,7.5156,0;.8675,.4975,0;6.0622,6.5104,0;0,2.0104,0;7.7986,7.5131,0;6.9319,8.022,0;1.7328,-.0038,0;9.5307,7.5055,0;7.8001,9.5208,0;5.1962,6.0104,0;4.3301,5.5104,0;2.5981,4.5104,0;.866,3.5104,0;1.7321,4.0104,0;3.4641,5.0104,0;1.2321,4.8764,0;8.6669,8.0093,0;6.9333,9.022,0;0,3.0104,0;-1.3001,.2469,0;0,-.5,0;6.9282,5.5116,0;-1.3012,1.7514,0;8.2295,6.2566,0;1.3012,1.7514,0;5.6302,7.765,0;1.9834,.4289,0;1.4822,-.4364,0;2.1654,-.2544,0;9.2788,7.0735,0;9.7826,7.9374,0;9.9626,7.2536,0;8.0494,9.0874,0;7.5507,9.9542,0;8.2334,9.7702,0;4.9462,6.4434,0;5.4462,5.5774,0;4.0801,5.9434,0;4.5801,5.0774,0;2.8481,4.0774,0;2.3481,4.9434,0;.616,3.9434,0;1.116,3.0774,0;1.9821,3.5774,0;3.2141,5.4434,0;1.482,5.3094,0;3.7141,4.5774,0;
Duplicates	DB01295_s0_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01295_s0_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01295_s0_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01295_s0_p7.sdf