CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106545_p7 (6913)

Formula C₂₁H₂₆N₃O

MW 336.46

InChIKey HWYZEJDWSUNZPS-YZAZPITQNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 51

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 53

Rotat_Bonds 7

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.61

logP 2.19958

PSA 52.87

MR 105.49

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 193.00721

PM7_Total_Energy_ev -3776.17579

PM7_Electronic_Energy_ev -28894.43744

PM7_Dipole_Debye 41.51909

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.583

PM7_LUMO_Energy_ev -4.135

PM7_COSMO_Area_square_ang 401.92

PM7_COSMO_Volue_cubic_ang 440.16

PM7_Electron_Affinity_ev 4.135

PM7_Ionization_Energy_ev 10.583

PM7_Energy_Gap_ev 6.448

PM7_Global_Hardness_ev 3.224

PM7_Global_Softness_ev 0.31017369727047145

PM7_Chemical_Potential_ev -7.359

PM7_Electronigativity_ev 7.359

PM7_Back_Donation_Energy_ev -0.806

PM7_Electrophilicity_ev 8.398709832506203

OPENEYE_Name [(1~{R},3~{R})-1-[3-[4-(4-cyanophenyl)phenoxy]propyl]pyrrolidin-3-yl]-methyl-ammonium

SMILES C(#N)c1ccc(cc1)c2ccc(cc2)OCCCN3CCC(C3)[NH2+]C

Canonical_SMILES C[NH2+][C@@H]1CCN(C1)CCCOc1ccc(cc1)c1ccc(cc1)C#N

InChI 1/C21H25N3O/c1-23-20-11-13-24(16-20)12-2-14-25-21-9-7-19(8-10-21)18-5-3-17(15-22)4-6-18/h3-10,20,23H,2,11-14,16H2,1H3/p+1/fC21H26N3O/h23H/q+1

InChI_3D 1S/C21H25N3O/c1-23-20-11-13-24(16-20)12-2-14-25-21-9-7-19(8-10-21)18-5-3-17(15-22)4-6-18/h3-10,20,23H,2,11-14,16H2,1H3/p+1/t20-/m1/s1

AuxInfo 1/1/N:18,19,2,3,4,5,6,7,8,9,14,20,15,21,1,16,10,11,12,17,13,22,24,23,25/E:(3,4)(5,6)(7,8)(9,10)/F:m/E:m/rA:51cCCCCCCCCCCCCCCCCCCCCCNNN+OHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;;;d6;s7;s1s2d3;s4d5;s6d7s11;s8d9;;s14;;s14s16;;;s19;s19;t1;s15s16s20;s17s18;s13s21;s2;s3;s4;s5;s6;s7;s8;s9;s14;s14;s15;s15;s16;s16;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s24;s24;/rC:6.5695,9.0623,0;5.7087,7.5609,0;4.8389,9.0622,0;4.8389,7.057,0;3.9691,8.5582,0;3.1039,6.0518,0;2.2341,7.553,0;2.2341,5.5478,0;1.3643,7.0491,0;5.7042,8.561,0;3.9647,7.5531,0;3.0995,7.0518,0;1.3599,6.0439,0;;-.3065,.9518,0;1.3133,.9518,0;1.0015,0,0;3.6905,-.5761,0;.4977,3.5426,0;.4993,2.5426,0;.4962,4.5426,0;7.4348,9.5636,0;.5008,1.5426,0;2.7127,-.3666,0;.4947,5.5426,0;6.1424,7.3122,0;4.8388,9.5622,0;4.8412,6.557,0;3.5365,8.8089,0;3.5377,5.803,0;2.2341,8.053,0;2.2364,5.0478,0;.9317,7.2997,0;.0518,-.4973,0;-.4893,-.1031,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;1.7697,.7476,0;.9488,-.4972,0;3.7952,-.0872,0;3.5857,-1.065,0;4.1794,-.6808,0;-.0023,3.5418,0;.9977,3.5434,0;.9993,2.5434,0;-.0007,2.5418,0;-.0038,4.5418,0;.9962,4.5434,0;2.8174,.1223,0;2.6079,-.8555,0;

Duplicates CHEMBL106545_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106545_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106545_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106545_p7.sdf

Formula	C₂₁H₂₆N₃O
MW	336.46
InChIKey	HWYZEJDWSUNZPS-YZAZPITQNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	51
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	53
Rotat_Bonds	7
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.61
logP	2.19958
PSA	52.87
MR	105.49
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	193.00721
PM7_Total_Energy_ev	-3776.17579
PM7_Electronic_Energy_ev	-28894.43744
PM7_Dipole_Debye	41.51909
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.583
PM7_LUMO_Energy_ev	-4.135
PM7_COSMO_Area_square_ang	401.92
PM7_COSMO_Volue_cubic_ang	440.16
PM7_Electron_Affinity_ev	4.135
PM7_Ionization_Energy_ev	10.583
PM7_Energy_Gap_ev	6.448
PM7_Global_Hardness_ev	3.224
PM7_Global_Softness_ev	0.31017369727047145
PM7_Chemical_Potential_ev	-7.359
PM7_Electronigativity_ev	7.359
PM7_Back_Donation_Energy_ev	-0.806
PM7_Electrophilicity_ev	8.398709832506203
OPENEYE_Name	[(1~{R},3~{R})-1-[3-[4-(4-cyanophenyl)phenoxy]propyl]pyrrolidin-3-yl]-methyl-ammonium
SMILES	C(#N)c1ccc(cc1)c2ccc(cc2)OCCCN3CCC(C3)[NH2+]C
Canonical_SMILES	C[NH2+][C@@H]1CCN(C1)CCCOc1ccc(cc1)c1ccc(cc1)C#N
InChI	1/C21H25N3O/c1-23-20-11-13-24(16-20)12-2-14-25-21-9-7-19(8-10-21)18-5-3-17(15-22)4-6-18/h3-10,20,23H,2,11-14,16H2,1H3/p+1/fC21H26N3O/h23H/q+1
InChI_3D	1S/C21H25N3O/c1-23-20-11-13-24(16-20)12-2-14-25-21-9-7-19(8-10-21)18-5-3-17(15-22)4-6-18/h3-10,20,23H,2,11-14,16H2,1H3/p+1/t20-/m1/s1
AuxInfo	1/1/N:18,19,2,3,4,5,6,7,8,9,14,20,15,21,1,16,10,11,12,17,13,22,24,23,25/E:(3,4)(5,6)(7,8)(9,10)/F:m/E:m/rA:51cCCCCCCCCCCCCCCCCCCCCCNNN+OHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;;;d6;s7;s1s2d3;s4d5;s6d7s11;s8d9;;s14;;s14s16;;;s19;s19;t1;s15s16s20;s17s18;s13s21;s2;s3;s4;s5;s6;s7;s8;s9;s14;s14;s15;s15;s16;s16;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s24;s24;/rC:6.5695,9.0623,0;5.7087,7.5609,0;4.8389,9.0622,0;4.8389,7.057,0;3.9691,8.5582,0;3.1039,6.0518,0;2.2341,7.553,0;2.2341,5.5478,0;1.3643,7.0491,0;5.7042,8.561,0;3.9647,7.5531,0;3.0995,7.0518,0;1.3599,6.0439,0;;-.3065,.9518,0;1.3133,.9518,0;1.0015,0,0;3.6905,-.5761,0;.4977,3.5426,0;.4993,2.5426,0;.4962,4.5426,0;7.4348,9.5636,0;.5008,1.5426,0;2.7127,-.3666,0;.4947,5.5426,0;6.1424,7.3122,0;4.8388,9.5622,0;4.8412,6.557,0;3.5365,8.8089,0;3.5377,5.803,0;2.2341,8.053,0;2.2364,5.0478,0;.9317,7.2997,0;.0518,-.4973,0;-.4893,-.1031,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;1.7697,.7476,0;.9488,-.4972,0;3.7952,-.0872,0;3.5857,-1.065,0;4.1794,-.6808,0;-.0023,3.5418,0;.9977,3.5434,0;.9993,2.5434,0;-.0007,2.5418,0;-.0038,4.5418,0;.9962,4.5434,0;2.8174,.1223,0;2.6079,-.8555,0;
Duplicates	CHEMBL106545_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106545_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106545_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106545_p7.sdf