CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100064_s0_p7 (68)

Formula C₂₁H₂₆N₃O

MW 336.46

InChIKey HKLZAQJPWYRGFZ-DKKYRSDCNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 51

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 54

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 4

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.22

logP 2.9207

PSA 36.78

MR 109.406

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 158.8262

PM7_Total_Energy_ev -3777.62764

PM7_Electronic_Energy_ev -30126.45159

PM7_Dipole_Debye 5.28832

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.293

PM7_LUMO_Energy_ev -3.804

PM7_COSMO_Area_square_ang 378.61

PM7_COSMO_Volue_cubic_ang 424.86

PM7_Electron_Affinity_ev 3.804

PM7_Ionization_Energy_ev 11.293

PM7_Energy_Gap_ev 7.489

PM7_Global_Hardness_ev 3.7445

PM7_Global_Softness_ev 0.2670583522499666

PM7_Chemical_Potential_ev -7.5485

PM7_Electronigativity_ev 7.5485

PM7_Back_Donation_Energy_ev -0.936125

PM7_Electrophilicity_ev 7.608472726665776

OPENEYE_Name 3-[(2~{S},5~{S},11~{a}~{S})-2,3,4,6,11,11~{a}-hexahydro-1~{H}-pyrazino[1,2-b]isoquinolin-2-ium-2-yl]-~{N}-phenyl-propanamide

SMILES c1ccc(cc1)NC(=O)CC[NH+]2CCN3Cc4ccccc4CC3C2

Canonical_SMILES O=C(Nc1ccccc1)CC[N@H+]1CCN2[C@H](C1)Cc1c(C2)cccc1

InChI 1/C21H25N3O/c25-21(22-19-8-2-1-3-9-19)10-11-23-12-13-24-15-18-7-5-4-6-17(18)14-20(24)16-23/h1-9,20H,10-16H2,(H,22,25)/p+1/fC21H26N3O/h22-23H/q+1

InChI_3D 1S/C21H25N3O/c25-21(22-19-8-2-1-3-9-19)10-11-23-12-13-24-15-18-7-5-4-6-17(18)14-20(24)16-23/h1-9,20H,10-16H2,(H,22,25)/p+1/t20-/m0/s1

AuxInfo 1/1/N:1,4,5,2,3,6,7,8,9,20,21,17,16,14,15,18,10,11,12,19,13,24,23,22,25/E:(2,3)(8,9)/F:m/E:m/rA:51cCCCCCCCCCCCCCCCCCCCCCNN+NOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;s3;s4;d5;d6;d7s10;d8s9;;s10;s11;;s16;;s14s18;s13;s20;s15s16s19;s17s18s21;s12s13;d13;s1;s2;s3;s4;s5;s6;s7;s8;s9;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s20;s21;s21;s24;s23;/rC:6.8918,8.1255,0;0,1.0056,0;;7.5361,7.3607,0;5.9063,7.9557,0;.8679,1.5134,0;.8679,-.4978,0;7.1914,6.4164,0;5.5616,7.0114,0;1.7358,1.0056,0;1.7371,0,0;6.2024,6.237,0;6.5014,4.531,0;2.6012,1.5123,0;2.6038,-.4989,0;4.3422,-.5013,0;5.2158,.0003,0;4.3415,1.5149,0;3.4735,1.0078,0;6.1585,3.5916,0;5.8156,2.6523,0;3.4738,-.0003,0;5.2154,1.0084,0;5.8594,5.2977,0;7.4864,4.7037,0;7.0633,8.5952,0;-.4337,1.2543,0;-.4327,-.2506,0;8.0285,7.4477,0;5.5859,8.3395,0;.8679,2.0134,0;.8677,-.9978,0;7.5135,6.034,0;5.0688,6.9265,0;2.2783,1.8941,0;2.922,1.8958,0;2.9245,-.8825,0;2.2823,-.8819,0;4.663,-.8848,0;4.0206,-.8841,0;5.7082,.0869,0;5.3861,-.4698,0;4.019,1.897,0;4.6627,1.8981,0;3.9072,.759,0;6.6282,3.4202,0;5.6888,3.7631,0;6.2852,2.4808,0;5.3459,2.8237,0;5.3669,5.2113,0;5.7078,.9214,0;

Duplicates CHEMBL100064_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100064_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100064_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100064_s0_p7.sdf

Formula	C₂₁H₂₆N₃O
MW	336.46
InChIKey	HKLZAQJPWYRGFZ-DKKYRSDCNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	51
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	54
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	4
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.22
logP	2.9207
PSA	36.78
MR	109.406
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	158.8262
PM7_Total_Energy_ev	-3777.62764
PM7_Electronic_Energy_ev	-30126.45159
PM7_Dipole_Debye	5.28832
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.293
PM7_LUMO_Energy_ev	-3.804
PM7_COSMO_Area_square_ang	378.61
PM7_COSMO_Volue_cubic_ang	424.86
PM7_Electron_Affinity_ev	3.804
PM7_Ionization_Energy_ev	11.293
PM7_Energy_Gap_ev	7.489
PM7_Global_Hardness_ev	3.7445
PM7_Global_Softness_ev	0.2670583522499666
PM7_Chemical_Potential_ev	-7.5485
PM7_Electronigativity_ev	7.5485
PM7_Back_Donation_Energy_ev	-0.936125
PM7_Electrophilicity_ev	7.608472726665776
OPENEYE_Name	3-[(2~{S},5~{S},11~{a}~{S})-2,3,4,6,11,11~{a}-hexahydro-1~{H}-pyrazino[1,2-b]isoquinolin-2-ium-2-yl]-~{N}-phenyl-propanamide
SMILES	c1ccc(cc1)NC(=O)CC[NH+]2CCN3Cc4ccccc4CC3C2
Canonical_SMILES	O=C(Nc1ccccc1)CC[N@H+]1CCN2[C@H](C1)Cc1c(C2)cccc1
InChI	1/C21H25N3O/c25-21(22-19-8-2-1-3-9-19)10-11-23-12-13-24-15-18-7-5-4-6-17(18)14-20(24)16-23/h1-9,20H,10-16H2,(H,22,25)/p+1/fC21H26N3O/h22-23H/q+1
InChI_3D	1S/C21H25N3O/c25-21(22-19-8-2-1-3-9-19)10-11-23-12-13-24-15-18-7-5-4-6-17(18)14-20(24)16-23/h1-9,20H,10-16H2,(H,22,25)/p+1/t20-/m0/s1
AuxInfo	1/1/N:1,4,5,2,3,6,7,8,9,20,21,17,16,14,15,18,10,11,12,19,13,24,23,22,25/E:(2,3)(8,9)/F:m/E:m/rA:51cCCCCCCCCCCCCCCCCCCCCCNN+NOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;s3;s4;d5;d6;d7s10;d8s9;;s10;s11;;s16;;s14s18;s13;s20;s15s16s19;s17s18s21;s12s13;d13;s1;s2;s3;s4;s5;s6;s7;s8;s9;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s20;s21;s21;s24;s23;/rC:6.8918,8.1255,0;0,1.0056,0;;7.5361,7.3607,0;5.9063,7.9557,0;.8679,1.5134,0;.8679,-.4978,0;7.1914,6.4164,0;5.5616,7.0114,0;1.7358,1.0056,0;1.7371,0,0;6.2024,6.237,0;6.5014,4.531,0;2.6012,1.5123,0;2.6038,-.4989,0;4.3422,-.5013,0;5.2158,.0003,0;4.3415,1.5149,0;3.4735,1.0078,0;6.1585,3.5916,0;5.8156,2.6523,0;3.4738,-.0003,0;5.2154,1.0084,0;5.8594,5.2977,0;7.4864,4.7037,0;7.0633,8.5952,0;-.4337,1.2543,0;-.4327,-.2506,0;8.0285,7.4477,0;5.5859,8.3395,0;.8679,2.0134,0;.8677,-.9978,0;7.5135,6.034,0;5.0688,6.9265,0;2.2783,1.8941,0;2.922,1.8958,0;2.9245,-.8825,0;2.2823,-.8819,0;4.663,-.8848,0;4.0206,-.8841,0;5.7082,.0869,0;5.3861,-.4698,0;4.019,1.897,0;4.6627,1.8981,0;3.9072,.759,0;6.6282,3.4202,0;5.6888,3.7631,0;6.2852,2.4808,0;5.3459,2.8237,0;5.3669,5.2113,0;5.7078,.9214,0;
Duplicates	CHEMBL100064_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100064_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100064_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100000-0000100249/CHEMBL100064_s0_p7.sdf