CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194680_p7 (2537311)

Formula C₁₉H₂₅N₂OS

MW 329.48

InChIKey BIKNRIYWNXONFY-MRJCNLCSNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 48

Number_Heavy_Atoms 23

Number_Rings 4

Number_Bonds 51

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.9

logP 2.2812

PSA 57.32

MR 100.942

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 189.6534

PM7_Total_Energy_ev -3507.2193

PM7_Electronic_Energy_ev -27552.19361

PM7_Dipole_Debye 6.98503

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.791

PM7_LUMO_Energy_ev -4.079

PM7_COSMO_Area_square_ang 363.05

PM7_COSMO_Volue_cubic_ang 416.44

PM7_Electron_Affinity_ev 4.079

PM7_Ionization_Energy_ev 11.791

PM7_Energy_Gap_ev 7.712

PM7_Global_Hardness_ev 3.856

PM7_Global_Softness_ev 0.25933609958506226

PM7_Chemical_Potential_ev -7.935

PM7_Electronigativity_ev 7.935

PM7_Back_Donation_Energy_ev -0.964

PM7_Electrophilicity_ev 8.164448262448133

OPENEYE_Name (5-phenyl-2-thienyl)methyl-[(3-pyrrolidin-1-yloxetan-3-yl)methyl]ammonium

SMILES c1ccc(cc1)c2ccc(s2)C[NH2+]CC3(COC3)N4CCCC4

Canonical_SMILES [NH2+](Cc1ccc(s1)c1ccccc1)CC1(COC1)N1CCCC1

InChI 1/C19H24N2OS/c1-2-6-16(7-3-1)18-9-8-17(23-18)12-20-13-19(14-22-15-19)21-10-4-5-11-21/h1-3,6-9,20H,4-5,10-15H2/p+1/fC19H25N2OS/h20H/q+1

InChI_3D 1S/C19H24N2OS/c1-2-6-16(7-3-1)18-9-8-17(23-18)12-20-13-19(14-22-15-19)21-10-4-5-11-21/h1-3,6-9,20H,4-5,10-15H2/p+1

AuxInfo 1/1/N:1,2,3,11,12,4,5,7,6,13,14,18,19,15,16,8,10,9,17,21,20,22,23/E:(2,3)(4,5)(6,7)(10,11)(14,15)/F:m/E:m/rA:48nCCCCCCCCCCCCCCCCCCCNN+OSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;s6;d4s5;d6s8;d7;;s11;s11;s12;;;s15s16;s10;s17;s13s14s17;s18s19;s15s16;s9s10;s1;s2;s3;s4;s5;s6;s7;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s18;s18;s19;s19;s21;s21;/rC:9.2315,1.0425,0;8.3204,.6301,0;9.3356,2.0371,0;7.5053,1.2182,0;8.5204,2.6252,0;6.7898,3.8038,0;5.8364,4.1104,0;7.6011,2.2188,0;6.7901,2.8038,0;5.2481,3.2999,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-.5018,3.2911,0;.4966,4.2925,0;.4981,3.2926,0;4.2481,3.2983,0;2.2481,3.2953,0;.5008,1.5426,0;3.2481,3.2968,0;-.5033,4.291,0;5.8407,2.4886,0;9.637,.75,0;8.2706,.1326,0;9.7919,2.2413,0;7.0498,1.0119,0;8.5724,3.1225,0;7.1938,4.0983,0;5.6811,4.5857,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;1.7697,.7476,0;-.501,2.7911,0;-1.0018,3.2903,0;.4958,4.7925,0;.9966,4.2933,0;4.2489,2.7983,0;4.2474,3.7983,0;2.2474,3.7953,0;2.2489,2.7953,0;3.2489,2.7968,0;3.2474,3.7968,0;

Duplicates CHEMBL5194680_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194680_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194680_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194680_p7.sdf

Formula	C₁₉H₂₅N₂OS
MW	329.48
InChIKey	BIKNRIYWNXONFY-MRJCNLCSNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	48
Number_Heavy_Atoms	23
Number_Rings	4
Number_Bonds	51
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.9
logP	2.2812
PSA	57.32
MR	100.942
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	189.6534
PM7_Total_Energy_ev	-3507.2193
PM7_Electronic_Energy_ev	-27552.19361
PM7_Dipole_Debye	6.98503
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.791
PM7_LUMO_Energy_ev	-4.079
PM7_COSMO_Area_square_ang	363.05
PM7_COSMO_Volue_cubic_ang	416.44
PM7_Electron_Affinity_ev	4.079
PM7_Ionization_Energy_ev	11.791
PM7_Energy_Gap_ev	7.712
PM7_Global_Hardness_ev	3.856
PM7_Global_Softness_ev	0.25933609958506226
PM7_Chemical_Potential_ev	-7.935
PM7_Electronigativity_ev	7.935
PM7_Back_Donation_Energy_ev	-0.964
PM7_Electrophilicity_ev	8.164448262448133
OPENEYE_Name	(5-phenyl-2-thienyl)methyl-[(3-pyrrolidin-1-yloxetan-3-yl)methyl]ammonium
SMILES	c1ccc(cc1)c2ccc(s2)C[NH2+]CC3(COC3)N4CCCC4
Canonical_SMILES	[NH2+](Cc1ccc(s1)c1ccccc1)CC1(COC1)N1CCCC1
InChI	1/C19H24N2OS/c1-2-6-16(7-3-1)18-9-8-17(23-18)12-20-13-19(14-22-15-19)21-10-4-5-11-21/h1-3,6-9,20H,4-5,10-15H2/p+1/fC19H25N2OS/h20H/q+1
InChI_3D	1S/C19H24N2OS/c1-2-6-16(7-3-1)18-9-8-17(23-18)12-20-13-19(14-22-15-19)21-10-4-5-11-21/h1-3,6-9,20H,4-5,10-15H2/p+1
AuxInfo	1/1/N:1,2,3,11,12,4,5,7,6,13,14,18,19,15,16,8,10,9,17,21,20,22,23/E:(2,3)(4,5)(6,7)(10,11)(14,15)/F:m/E:m/rA:48nCCCCCCCCCCCCCCCCCCCNN+OSHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;s6;d4s5;d6s8;d7;;s11;s11;s12;;;s15s16;s10;s17;s13s14s17;s18s19;s15s16;s9s10;s1;s2;s3;s4;s5;s6;s7;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s18;s18;s19;s19;s21;s21;/rC:9.2315,1.0425,0;8.3204,.6301,0;9.3356,2.0371,0;7.5053,1.2182,0;8.5204,2.6252,0;6.7898,3.8038,0;5.8364,4.1104,0;7.6011,2.2188,0;6.7901,2.8038,0;5.2481,3.2999,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-.5018,3.2911,0;.4966,4.2925,0;.4981,3.2926,0;4.2481,3.2983,0;2.2481,3.2953,0;.5008,1.5426,0;3.2481,3.2968,0;-.5033,4.291,0;5.8407,2.4886,0;9.637,.75,0;8.2706,.1326,0;9.7919,2.2413,0;7.0498,1.0119,0;8.5724,3.1225,0;7.1938,4.0983,0;5.6811,4.5857,0;.0518,-.4973,0;-.4893,-.1031,0;1.4904,-.1047,0;.9488,-.4972,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;1.7697,.7476,0;-.501,2.7911,0;-1.0018,3.2903,0;.4958,4.7925,0;.9966,4.2933,0;4.2489,2.7983,0;4.2474,3.7983,0;2.2474,3.7953,0;2.2489,2.7953,0;3.2489,2.7968,0;3.2474,3.7968,0;
Duplicates	CHEMBL5194680_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194680_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194680_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194680_p7.sdf