CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106602_p0 (6977)

Formula C₂₀H₂₆N₂O₃S

MW 374.5

InChIKey WFRROHNULMGADM-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 54

Rotat_Bonds 9

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 5

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.29

logP 3.8339

PSA 70.25

MR 112.692

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -71.75514

PM7_Total_Energy_ev -4242.01095

PM7_Electronic_Energy_ev -32889.00587

PM7_Dipole_Debye 4.19934

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.644

PM7_LUMO_Energy_ev -0.486

PM7_COSMO_Area_square_ang 412.49

PM7_COSMO_Volue_cubic_ang 455.54

PM7_Electron_Affinity_ev 0.486

PM7_Ionization_Energy_ev 8.644

PM7_Energy_Gap_ev 8.158

PM7_Global_Hardness_ev 4.079

PM7_Global_Softness_ev 0.24515812699190978

PM7_Chemical_Potential_ev -4.565

PM7_Electronigativity_ev 4.565

PM7_Back_Donation_Energy_ev -1.01975

PM7_Electrophilicity_ev 2.5544526844814905

OPENEYE_Name ethyl 4-[3-[4-(2-thienyl)phenoxy]propyl]piperazine-1-carboxylate

SMILES c1cc(sc1)c2ccc(cc2)OCCCN3CCN(CC3)C(=O)OCC

Canonical_SMILES CCOC(=O)N1CCN(CC1)CCCOc1ccc(cc1)c1cccs1

InChI 1/C20H26N2O3S/c1-2-24-20(23)22-13-11-21(12-14-22)10-4-15-25-18-8-6-17(7-9-18)19-5-3-16-26-19/h3,5-9,16H,2,4,10-15H2,1H3

InChI_3D 1S/C20H26N2O3S/c1-2-24-20(23)22-13-11-21(12-14-22)10-4-15-25-18-8-6-17(7-9-18)19-5-3-16-26-19/h3,5-9,16H,2,4,10-15H2,1H3

AuxInfo 1/0/N:16,19,1,17,6,2,3,4,5,18,14,15,12,13,20,7,8,9,10,11,22,21,23,25,24,26/E:(6,7)(8,9)(11,12)(13,14)/rA:52nCCCCCCCCCCCCCCCCCCCCNNOOOSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;s1;d1;s2d3;s4d5;d6s8;;;;s12;s13;;;s17;s16;s17;s11s12s13;s14s15s18;d11;s9s20;s11s19;s7s10;s1;s2;s3;s4;s5;s6;s7;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;/rC:5.4255,8.7234,0;3.4774,6.0178,0;2.6099,7.5203,0;2.6069,5.5152,0;1.7394,7.0177,0;4.4462,8.5138,0;5.9244,7.8568,0;3.4745,7.0178,0;1.7334,6.0126,0;4.3405,7.5178,0;.8674,-1.4976,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;1.7334,-3.9976,0;.8674,3.5126,0;.8674,2.5126,0;1.7334,-2.9976,0;.8674,4.5126,0;.8674,-.4976,0;.8674,1.5126,0;.0014,-1.9976,0;.8674,5.5126,0;1.7334,-1.9976,0;5.2587,7.1101,0;5.6289,9.1802,0;3.9108,5.7684,0;2.6106,8.0203,0;2.6083,5.0152,0;1.3071,7.269,0;4.0746,8.8483,0;6.4218,7.8054,0;-.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;2.2334,-3.9976,0;1.2334,-3.9976,0;1.7334,-4.4976,0;.3674,3.5126,0;1.3674,3.5126,0;1.3674,2.5126,0;.3674,2.5126,0;1.2334,-2.9976,0;2.2334,-2.9976,0;.3674,4.5126,0;1.3674,4.5126,0;

Duplicates CHEMBL106602_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106602_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106602_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106602_p0.sdf

Formula	C₂₀H₂₆N₂O₃S
MW	374.5
InChIKey	WFRROHNULMGADM-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	54
Rotat_Bonds	9
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	5
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.29
logP	3.8339
PSA	70.25
MR	112.692
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-71.75514
PM7_Total_Energy_ev	-4242.01095
PM7_Electronic_Energy_ev	-32889.00587
PM7_Dipole_Debye	4.19934
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.644
PM7_LUMO_Energy_ev	-0.486
PM7_COSMO_Area_square_ang	412.49
PM7_COSMO_Volue_cubic_ang	455.54
PM7_Electron_Affinity_ev	0.486
PM7_Ionization_Energy_ev	8.644
PM7_Energy_Gap_ev	8.158
PM7_Global_Hardness_ev	4.079
PM7_Global_Softness_ev	0.24515812699190978
PM7_Chemical_Potential_ev	-4.565
PM7_Electronigativity_ev	4.565
PM7_Back_Donation_Energy_ev	-1.01975
PM7_Electrophilicity_ev	2.5544526844814905
OPENEYE_Name	ethyl 4-[3-[4-(2-thienyl)phenoxy]propyl]piperazine-1-carboxylate
SMILES	c1cc(sc1)c2ccc(cc2)OCCCN3CCN(CC3)C(=O)OCC
Canonical_SMILES	CCOC(=O)N1CCN(CC1)CCCOc1ccc(cc1)c1cccs1
InChI	1/C20H26N2O3S/c1-2-24-20(23)22-13-11-21(12-14-22)10-4-15-25-18-8-6-17(7-9-18)19-5-3-16-26-19/h3,5-9,16H,2,4,10-15H2,1H3
InChI_3D	1S/C20H26N2O3S/c1-2-24-20(23)22-13-11-21(12-14-22)10-4-15-25-18-8-6-17(7-9-18)19-5-3-16-26-19/h3,5-9,16H,2,4,10-15H2,1H3
AuxInfo	1/0/N:16,19,1,17,6,2,3,4,5,18,14,15,12,13,20,7,8,9,10,11,22,21,23,25,24,26/E:(6,7)(8,9)(11,12)(13,14)/rA:52nCCCCCCCCCCCCCCCCCCCCNNOOOSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;s1;d1;s2d3;s4d5;d6s8;;;;s12;s13;;;s17;s16;s17;s11s12s13;s14s15s18;d11;s9s20;s11s19;s7s10;s1;s2;s3;s4;s5;s6;s7;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;/rC:5.4255,8.7234,0;3.4774,6.0178,0;2.6099,7.5203,0;2.6069,5.5152,0;1.7394,7.0177,0;4.4462,8.5138,0;5.9244,7.8568,0;3.4745,7.0178,0;1.7334,6.0126,0;4.3405,7.5178,0;.8674,-1.4976,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;1.7334,-3.9976,0;.8674,3.5126,0;.8674,2.5126,0;1.7334,-2.9976,0;.8674,4.5126,0;.8674,-.4976,0;.8674,1.5126,0;.0014,-1.9976,0;.8674,5.5126,0;1.7334,-1.9976,0;5.2587,7.1101,0;5.6289,9.1802,0;3.9108,5.7684,0;2.6106,8.0203,0;2.6083,5.0152,0;1.3071,7.269,0;4.0746,8.8483,0;6.4218,7.8054,0;-.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;2.2334,-3.9976,0;1.2334,-3.9976,0;1.7334,-4.4976,0;.3674,3.5126,0;1.3674,3.5126,0;1.3674,2.5126,0;.3674,2.5126,0;1.2334,-2.9976,0;2.2334,-2.9976,0;.3674,4.5126,0;1.3674,4.5126,0;
Duplicates	CHEMBL106602_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106602_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106602_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106602_p0.sdf