CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111189_s0_p0 (12160)

Formula C₂₄H₂₉FN₂O₂S

MW 428.57

InChIKey AWPTVVFLXLCOBI-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 62

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 4

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.52

logP 4.1789

PSA 68.86

MR 126.617

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -68.04658

PM7_Total_Energy_ev -4944.13599

PM7_Electronic_Energy_ev -41044.28575

PM7_Dipole_Debye 5.26781

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.58

PM7_LUMO_Energy_ev -0.818

PM7_COSMO_Area_square_ang 444.44

PM7_COSMO_Volue_cubic_ang 523.13

PM7_Electron_Affinity_ev 0.818

PM7_Ionization_Energy_ev 8.58

PM7_Energy_Gap_ev 7.762

PM7_Global_Hardness_ev 3.881

PM7_Global_Softness_ev 0.2576655501159495

PM7_Chemical_Potential_ev -4.699

PM7_Electronigativity_ev 4.699

PM7_Back_Donation_Energy_ev -0.97025

PM7_Electrophilicity_ev 2.844705101777892

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

SMILES c1cc(ccc1C(=O)CCCN2CCN(CC2)CCC3C(=O)c4ccsc4CC3)F

Canonical_SMILES Fc1ccc(cc1)C(=O)CCCN1CCN(CC1)CC[C@H]1CCc2c(C1=O)ccs2

InChI 1/C24H29FN2O2S/c25-20-6-3-18(4-7-20)22(28)2-1-11-26-13-15-27(16-14-26)12-9-19-5-8-23-21(24(19)29)10-17-30-23/h3-4,6-7,10,17,19H,1-2,5,8-9,11-16H2

InChI_3D 1S/C24H29FN2O2S/c25-20-6-3-18(4-7-20)22(28)2-1-11-26-13-15-27(16-14-26)12-9-19-5-8-23-21(24(19)29)10-17-30-23/h3-4,6-7,10,17,19H,1-2,5,8-9,11-16H2/t19-/m1/s1

AuxInfo 1/0/N:22,20,1,2,14,3,4,13,21,5,24,23,17,18,15,16,6,8,19,9,7,12,10,11,29,26,25,28,27,30/E:(3,4)(6,7)(13,14)(15,16)/rA:59cCCCCCCCCCCCCCCCCCCCCCCCCNNOOFSHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;s5;s1d2;s3d4;d7;s7;s8;s10;s13;;;s15;s16;s11s14;s12;s19;s20;s21;s22;s15s16s23;s17s18s24;d11;d12;s9;s6s10;s1;s2;s3;s4;s5;s6;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;/rC:1.7305,7.0126,0;2.598,5.5101,0;2.6011,7.5152,0;3.4686,6.0127,0;-1.772,-4.8702,0;-2.0515,-5.8378,0;-.7655,-4.8371,0;1.7334,6.0126,0;3.4745,7.0178,0;-.4229,-5.784,0;-.1182,-4.0748,0;.8674,5.5126,0;.5662,-5.9664,0;1.2096,-5.1934,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;.8674,-4.2476,0;.8674,4.5126,0;.8674,-2.4976,0;.8674,3.5126,0;.8674,-1.4976,0;.8674,2.5126,0;.8674,-.4976,0;.8674,1.5126,0;-.4579,-3.1343,0;.0014,6.0126,0;4.3405,7.5178,0;-1.2177,-6.4024,0;1.2971,7.262,0;2.5973,5.0101,0;2.5996,8.0152,0;3.9008,5.7614,0;-2.0791,-4.4756,0;-2.5217,-6.0079,0;.9992,-6.2164,0;.3933,-6.4356,0;1.6426,-4.9434,0;1.5317,-5.5758,0;-.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;1.3599,-4.1613,0;1.3674,4.5126,0;.3674,4.5126,0;.3674,-2.4976,0;1.3674,-2.4976,0;1.3674,3.5126,0;.3674,3.5126,0;.3674,-1.4976,0;1.3674,-1.4976,0;1.3674,2.5126,0;.3674,2.5126,0;

Duplicates CHEMBL111189_s0_p0;CHEMBL545488_m2_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111189_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111189_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111189_s0_p0.sdf

Formula	C₂₄H₂₉FN₂O₂S
MW	428.57
InChIKey	AWPTVVFLXLCOBI-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	62
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	4
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.52
logP	4.1789
PSA	68.86
MR	126.617
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-68.04658
PM7_Total_Energy_ev	-4944.13599
PM7_Electronic_Energy_ev	-41044.28575
PM7_Dipole_Debye	5.26781
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.58
PM7_LUMO_Energy_ev	-0.818
PM7_COSMO_Area_square_ang	444.44
PM7_COSMO_Volue_cubic_ang	523.13
PM7_Electron_Affinity_ev	0.818
PM7_Ionization_Energy_ev	8.58
PM7_Energy_Gap_ev	7.762
PM7_Global_Hardness_ev	3.881
PM7_Global_Softness_ev	0.2576655501159495
PM7_Chemical_Potential_ev	-4.699
PM7_Electronigativity_ev	4.699
PM7_Back_Donation_Energy_ev	-0.97025
PM7_Electrophilicity_ev	2.844705101777892
OPENEYE_Name	(5~{R})-5-[2-[4-[4-(4-fluorophenyl)-4-oxo-butyl]piperazin-1-yl]ethyl]-6,7-dihydro-5~{H}-benzothiophen-4-one
SMILES	c1cc(ccc1C(=O)CCCN2CCN(CC2)CCC3C(=O)c4ccsc4CC3)F
Canonical_SMILES	Fc1ccc(cc1)C(=O)CCCN1CCN(CC1)CC[C@H]1CCc2c(C1=O)ccs2
InChI	1/C24H29FN2O2S/c25-20-6-3-18(4-7-20)22(28)2-1-11-26-13-15-27(16-14-26)12-9-19-5-8-23-21(24(19)29)10-17-30-23/h3-4,6-7,10,17,19H,1-2,5,8-9,11-16H2
InChI_3D	1S/C24H29FN2O2S/c25-20-6-3-18(4-7-20)22(28)2-1-11-26-13-15-27(16-14-26)12-9-19-5-8-23-21(24(19)29)10-17-30-23/h3-4,6-7,10,17,19H,1-2,5,8-9,11-16H2/t19-/m1/s1
AuxInfo	1/0/N:22,20,1,2,14,3,4,13,21,5,24,23,17,18,15,16,6,8,19,9,7,12,10,11,29,26,25,28,27,30/E:(3,4)(6,7)(13,14)(15,16)/rA:59cCCCCCCCCCCCCCCCCCCCCCCCCNNOOFSHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;s5;s1d2;s3d4;d7;s7;s8;s10;s13;;;s15;s16;s11s14;s12;s19;s20;s21;s22;s15s16s23;s17s18s24;d11;d12;s9;s6s10;s1;s2;s3;s4;s5;s6;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;/rC:1.7305,7.0126,0;2.598,5.5101,0;2.6011,7.5152,0;3.4686,6.0127,0;-1.772,-4.8702,0;-2.0515,-5.8378,0;-.7655,-4.8371,0;1.7334,6.0126,0;3.4745,7.0178,0;-.4229,-5.784,0;-.1182,-4.0748,0;.8674,5.5126,0;.5662,-5.9664,0;1.2096,-5.1934,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;.8674,-4.2476,0;.8674,4.5126,0;.8674,-2.4976,0;.8674,3.5126,0;.8674,-1.4976,0;.8674,2.5126,0;.8674,-.4976,0;.8674,1.5126,0;-.4579,-3.1343,0;.0014,6.0126,0;4.3405,7.5178,0;-1.2177,-6.4024,0;1.2971,7.262,0;2.5973,5.0101,0;2.5996,8.0152,0;3.9008,5.7614,0;-2.0791,-4.4756,0;-2.5217,-6.0079,0;.9992,-6.2164,0;.3933,-6.4356,0;1.6426,-4.9434,0;1.5317,-5.5758,0;-.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;1.3599,-4.1613,0;1.3674,4.5126,0;.3674,4.5126,0;.3674,-2.4976,0;1.3674,-2.4976,0;1.3674,3.5126,0;.3674,3.5126,0;.3674,-1.4976,0;1.3674,-1.4976,0;1.3674,2.5126,0;.3674,2.5126,0;
Duplicates	CHEMBL111189_s0_p0;CHEMBL545488_m2_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111189_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111189_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111189_s0_p0.sdf