CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194680_p0 (2537310)

Formula C₁₉H₂₄N₂OS

MW 328.47

InChIKey BIKNRIYWNXONFY-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 23

Number_Rings 4

Number_Bonds 50

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.9

logP 3.6983

PSA 52.74

MR 99.6847

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 47.97325

PM7_Total_Energy_ev -3500.06741

PM7_Electronic_Energy_ev -26899.87707

PM7_Dipole_Debye 3.90937

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.928

PM7_LUMO_Energy_ev -0.583

PM7_COSMO_Area_square_ang 364.53

PM7_COSMO_Volue_cubic_ang 409.62

PM7_Electron_Affinity_ev 0.583

PM7_Ionization_Energy_ev 8.928

PM7_Energy_Gap_ev 8.345

PM7_Global_Hardness_ev 4.1725

PM7_Global_Softness_ev 0.2396644697423607

PM7_Chemical_Potential_ev -4.7555

PM7_Electronigativity_ev 4.7555

PM7_Back_Donation_Energy_ev -1.043125

PM7_Electrophilicity_ev 2.709979658478131

OPENEYE_Name 1-(5-phenyl-2-thienyl)-~{N}-[(3-pyrrolidin-1-yloxetan-3-yl)methyl]methanamine

SMILES c1ccc(cc1)c2ccc(s2)CNCC3(COC3)N4CCCC4

Canonical_SMILES N(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

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

AuxInfo 1/0/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)/rA:47nCCCCCCCCCCCCCCCCCCCNNOSHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:4.2875,-3.0121,0;3.4748,-2.4293,0;5.2009,-2.6049,0;3.5766,-1.4293,0;5.3026,-1.6049,0;5.458,.4831,0;5.2469,1.4621,0;4.491,-1.012,0;4.5922,-.0171,0;4.2508,1.5663,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-.5018,3.2911,0;.4966,4.2925,0;.4981,3.2926,0;3.7494,2.4315,0;2.2481,3.2953,0;.5008,1.5426,0;3.2481,3.2968,0;-.5033,4.291,0;3.8445,.6475,0;4.2369,-3.5095,0;3.019,-2.6349,0;5.606,-2.898,0;3.1702,-1.138,0;5.7593,-1.4013,0;5.9151,.2805,0;5.5808,1.8343,0;.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;3.3168,2.1809,0;4.1821,2.6822,0;2.2474,3.7953,0;2.2489,2.7953,0;3.4975,3.7302,0;

Duplicates CHEMBL5194680_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194680_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194680_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194680_p0.sdf

Formula	C₁₉H₂₄N₂OS
MW	328.47
InChIKey	BIKNRIYWNXONFY-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	23
Number_Rings	4
Number_Bonds	50
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.9
logP	3.6983
PSA	52.74
MR	99.6847
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	47.97325
PM7_Total_Energy_ev	-3500.06741
PM7_Electronic_Energy_ev	-26899.87707
PM7_Dipole_Debye	3.90937
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.928
PM7_LUMO_Energy_ev	-0.583
PM7_COSMO_Area_square_ang	364.53
PM7_COSMO_Volue_cubic_ang	409.62
PM7_Electron_Affinity_ev	0.583
PM7_Ionization_Energy_ev	8.928
PM7_Energy_Gap_ev	8.345
PM7_Global_Hardness_ev	4.1725
PM7_Global_Softness_ev	0.2396644697423607
PM7_Chemical_Potential_ev	-4.7555
PM7_Electronigativity_ev	4.7555
PM7_Back_Donation_Energy_ev	-1.043125
PM7_Electrophilicity_ev	2.709979658478131
OPENEYE_Name	1-(5-phenyl-2-thienyl)-~{N}-[(3-pyrrolidin-1-yloxetan-3-yl)methyl]methanamine
SMILES	c1ccc(cc1)c2ccc(s2)CNCC3(COC3)N4CCCC4
Canonical_SMILES	N(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
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
AuxInfo	1/0/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)/rA:47nCCCCCCCCCCCCCCCCCCCNNOSHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:4.2875,-3.0121,0;3.4748,-2.4293,0;5.2009,-2.6049,0;3.5766,-1.4293,0;5.3026,-1.6049,0;5.458,.4831,0;5.2469,1.4621,0;4.491,-1.012,0;4.5922,-.0171,0;4.2508,1.5663,0;;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;-.5018,3.2911,0;.4966,4.2925,0;.4981,3.2926,0;3.7494,2.4315,0;2.2481,3.2953,0;.5008,1.5426,0;3.2481,3.2968,0;-.5033,4.291,0;3.8445,.6475,0;4.2369,-3.5095,0;3.019,-2.6349,0;5.606,-2.898,0;3.1702,-1.138,0;5.7593,-1.4013,0;5.9151,.2805,0;5.5808,1.8343,0;.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;3.3168,2.1809,0;4.1821,2.6822,0;2.2474,3.7953,0;2.2489,2.7953,0;3.4975,3.7302,0;
Duplicates	CHEMBL5194680_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194680_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194680_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194500-0005194749/CHEMBL5194680_p0.sdf