CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106545_p0 (6912)

Formula C₂₁H₂₅N₃O

MW 335.45

InChIKey HWYZEJDWSUNZPS-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 52

Rotat_Bonds 7

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.61

logP 3.61668

PSA 48.29

MR 104.233

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 44.0557

PM7_Total_Energy_ev -3769.31219

PM7_Electronic_Energy_ev -28566.18304

PM7_Dipole_Debye 6.45402

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.009

PM7_LUMO_Energy_ev -0.819

PM7_COSMO_Area_square_ang 398.48

PM7_COSMO_Volue_cubic_ang 435.88

PM7_Electron_Affinity_ev 0.819

PM7_Ionization_Energy_ev 9.009

PM7_Energy_Gap_ev 8.19

PM7_Global_Hardness_ev 4.095

PM7_Global_Softness_ev 0.2442002442002442

PM7_Chemical_Potential_ev -4.914

PM7_Electronigativity_ev 4.914

PM7_Back_Donation_Energy_ev -1.02375

PM7_Electrophilicity_ev 2.9484

OPENEYE_Name 4-[4-[3-[(1~{R},3~{R})-3-(methylamino)pyrrolidin-1-yl]propoxy]phenyl]benzonitrile

SMILES C(#N)c1ccc(cc1)c2ccc(cc2)OCCCN3CCC(C3)NC

Canonical_SMILES CN[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

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/t20-/m1/s1

AuxInfo 1/0/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)/rA:50cCCCCCCCCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;3.0202,-1.3182,0;.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;2.5444,-1.4719,0;3.1739,-1.7939,0;3.4959,-1.1644,0;-.0023,3.5418,0;.9977,3.5434,0;.9993,2.5434,0;-.0007,2.5418,0;-.0038,4.5418,0;.9962,4.5434,0;3.0478,.0044,0;

Duplicates CHEMBL106545_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106545_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106545_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106545_p0.sdf

Formula	C₂₁H₂₅N₃O
MW	335.45
InChIKey	HWYZEJDWSUNZPS-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	52
Rotat_Bonds	7
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.61
logP	3.61668
PSA	48.29
MR	104.233
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	44.0557
PM7_Total_Energy_ev	-3769.31219
PM7_Electronic_Energy_ev	-28566.18304
PM7_Dipole_Debye	6.45402
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.009
PM7_LUMO_Energy_ev	-0.819
PM7_COSMO_Area_square_ang	398.48
PM7_COSMO_Volue_cubic_ang	435.88
PM7_Electron_Affinity_ev	0.819
PM7_Ionization_Energy_ev	9.009
PM7_Energy_Gap_ev	8.19
PM7_Global_Hardness_ev	4.095
PM7_Global_Softness_ev	0.2442002442002442
PM7_Chemical_Potential_ev	-4.914
PM7_Electronigativity_ev	4.914
PM7_Back_Donation_Energy_ev	-1.02375
PM7_Electrophilicity_ev	2.9484
OPENEYE_Name	4-[4-[3-[(1~{R},3~{R})-3-(methylamino)pyrrolidin-1-yl]propoxy]phenyl]benzonitrile
SMILES	C(#N)c1ccc(cc1)c2ccc(cc2)OCCCN3CCC(C3)NC
Canonical_SMILES	CN[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
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/t20-/m1/s1
AuxInfo	1/0/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)/rA:50cCCCCCCCCCCCCCCCCCCCCCNNNOHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;3.0202,-1.3182,0;.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;2.5444,-1.4719,0;3.1739,-1.7939,0;3.4959,-1.1644,0;-.0023,3.5418,0;.9977,3.5434,0;.9993,2.5434,0;-.0007,2.5418,0;-.0038,4.5418,0;.9962,4.5434,0;3.0478,.0044,0;
Duplicates	CHEMBL106545_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106545_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106545_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106545_p0.sdf