CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110847_s0_p0 (11742)

Formula C₂₁H₂₆N₂O₂S

MW 370.51

InChIKey HIFLACAUPGVDAM-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 55

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 4

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.04

logP 3.717

PSA 61.02

MR 114.06

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -10.38765

PM7_Total_Energy_ev -4068.87386

PM7_Electronic_Energy_ev -33313.31882

PM7_Dipole_Debye 4.52851

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.929

PM7_LUMO_Energy_ev -0.854

PM7_COSMO_Area_square_ang 388.71

PM7_COSMO_Volue_cubic_ang 452.15

PM7_Electron_Affinity_ev 0.854

PM7_Ionization_Energy_ev 7.929

PM7_Energy_Gap_ev 7.075

PM7_Global_Hardness_ev 3.5375

PM7_Global_Softness_ev 0.2826855123674912

PM7_Chemical_Potential_ev -4.3915

PM7_Electronigativity_ev 4.3915

PM7_Back_Donation_Energy_ev -0.884375

PM7_Electrophilicity_ev 2.725833533568905

OPENEYE_Name (5~{R})-5-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-6,7-dihydro-5~{H}-benzothiophen-4-one

SMILES c1ccc(c(c1)N2CCN(CC2)CCC3C(=O)c4ccsc4CC3)OC

Canonical_SMILES COc1ccccc1N1CCN(CC1)CC[C@H]1CCc2c(C1=O)ccs2

InChI 1/C21H26N2O2S/c1-25-19-5-3-2-4-18(19)23-13-11-22(12-14-23)10-8-16-6-7-20-17(21(16)24)9-15-26-20/h2-5,9,15-16H,6-8,10-14H2,1H3

InChI_3D 1S/C21H26N2O2S/c1-25-19-5-3-2-4-18(19)23-13-11-22(12-14-23)10-8-16-6-7-20-17(21(16)24)9-15-26-20/h2-5,9,15-16H,6-8,10-14H2,1H3/t16-/m1/s1

AuxInfo 1/0/N:19,1,2,3,4,13,12,20,5,21,16,17,14,15,6,18,7,8,9,10,11,23,22,24,25,26/E:(11,12)(13,14)/rA:52cCCCCCCCCCCCCCCCCCCCCCNNOOSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;s5;d3;d4s8;d7;s7;s10;s12;;;s14;s15;s11s13;;s18;s20;s8s14s15;s16s17s21;d11;s9s19;s6s10;s1;s2;s3;s4;s5;s6;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s19;s19;s20;s20;s21;s21;/rC:1.7395,-2.9977,0;.8763,-3.5027,0;1.7394,-1.9976,0;.0043,-3.0027,0;3.5068,5.8852,0;3.7863,6.8528,0;2.5003,5.8521,0;.8674,-1.4976,0;-.0046,-1.9976,0;2.1577,6.799,0;1.853,5.0898,0;1.1686,6.9814,0;.5252,6.2084,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;.8674,5.2626,0;-1.7366,-2.0027,0;.8674,3.5126,0;.8674,2.5126,0;.8674,-.4976,0;.8674,1.5126,0;2.1927,4.1493,0;-.8721,-1.5002,0;2.9525,7.4174,0;2.1732,-3.2464,0;.8785,-4.0027,0;2.172,-1.747,0;-.4272,-3.2553,0;3.8139,5.4906,0;4.2565,7.0229,0;.7356,7.2314,0;1.3415,7.4506,0;.0922,5.9584,0;.2031,6.5908,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;.3749,5.1763,0;-1.4853,-2.435,0;-1.9879,-1.5704,0;-2.1689,-2.254,0;1.3674,3.5126,0;.3674,3.5126,0;1.3674,2.5126,0;.3674,2.5126,0;

Duplicates CHEMBL110847_s0_p0;CHEMBL540822_m2_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110847_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110847_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110847_s0_p0.sdf

Formula	C₂₁H₂₆N₂O₂S
MW	370.51
InChIKey	HIFLACAUPGVDAM-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	55
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	4
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.04
logP	3.717
PSA	61.02
MR	114.06
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-10.38765
PM7_Total_Energy_ev	-4068.87386
PM7_Electronic_Energy_ev	-33313.31882
PM7_Dipole_Debye	4.52851
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.929
PM7_LUMO_Energy_ev	-0.854
PM7_COSMO_Area_square_ang	388.71
PM7_COSMO_Volue_cubic_ang	452.15
PM7_Electron_Affinity_ev	0.854
PM7_Ionization_Energy_ev	7.929
PM7_Energy_Gap_ev	7.075
PM7_Global_Hardness_ev	3.5375
PM7_Global_Softness_ev	0.2826855123674912
PM7_Chemical_Potential_ev	-4.3915
PM7_Electronigativity_ev	4.3915
PM7_Back_Donation_Energy_ev	-0.884375
PM7_Electrophilicity_ev	2.725833533568905
OPENEYE_Name	(5~{R})-5-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-6,7-dihydro-5~{H}-benzothiophen-4-one
SMILES	c1ccc(c(c1)N2CCN(CC2)CCC3C(=O)c4ccsc4CC3)OC
Canonical_SMILES	COc1ccccc1N1CCN(CC1)CC[C@H]1CCc2c(C1=O)ccs2
InChI	1/C21H26N2O2S/c1-25-19-5-3-2-4-18(19)23-13-11-22(12-14-23)10-8-16-6-7-20-17(21(16)24)9-15-26-20/h2-5,9,15-16H,6-8,10-14H2,1H3
InChI_3D	1S/C21H26N2O2S/c1-25-19-5-3-2-4-18(19)23-13-11-22(12-14-23)10-8-16-6-7-20-17(21(16)24)9-15-26-20/h2-5,9,15-16H,6-8,10-14H2,1H3/t16-/m1/s1
AuxInfo	1/0/N:19,1,2,3,4,13,12,20,5,21,16,17,14,15,6,18,7,8,9,10,11,23,22,24,25,26/E:(11,12)(13,14)/rA:52cCCCCCCCCCCCCCCCCCCCCCNNOOSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;s5;d3;d4s8;d7;s7;s10;s12;;;s14;s15;s11s13;;s18;s20;s8s14s15;s16s17s21;d11;s9s19;s6s10;s1;s2;s3;s4;s5;s6;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s19;s19;s19;s20;s20;s21;s21;/rC:1.7395,-2.9977,0;.8763,-3.5027,0;1.7394,-1.9976,0;.0043,-3.0027,0;3.5068,5.8852,0;3.7863,6.8528,0;2.5003,5.8521,0;.8674,-1.4976,0;-.0046,-1.9976,0;2.1577,6.799,0;1.853,5.0898,0;1.1686,6.9814,0;.5252,6.2084,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;.8674,5.2626,0;-1.7366,-2.0027,0;.8674,3.5126,0;.8674,2.5126,0;.8674,-.4976,0;.8674,1.5126,0;2.1927,4.1493,0;-.8721,-1.5002,0;2.9525,7.4174,0;2.1732,-3.2464,0;.8785,-4.0027,0;2.172,-1.747,0;-.4272,-3.2553,0;3.8139,5.4906,0;4.2565,7.0229,0;.7356,7.2314,0;1.3415,7.4506,0;.0922,5.9584,0;.2031,6.5908,0;-.1701,-.4702,0;-.4925,.0864,0;2.2273,.0864,0;1.9049,-.4702,0;-.4922,.9173,0;-.1728,1.4743,0;1.9076,1.4743,0;2.227,.9173,0;.3749,5.1763,0;-1.4853,-2.435,0;-1.9879,-1.5704,0;-2.1689,-2.254,0;1.3674,3.5126,0;.3674,3.5126,0;1.3674,2.5126,0;.3674,2.5126,0;
Duplicates	CHEMBL110847_s0_p0;CHEMBL540822_m2_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110847_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110847_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110847_s0_p0.sdf