CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105567_p7 (5766)

Formula C₂₀H₂₇N₂O₃S

MW 375.5

InChIKey FUYGZJGUDRONJU-WZDHMZMBNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 53

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 55

Rotat_Bonds 9

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.35

logP 4.0481

PSA 71.45

MR 113.655

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 64.73036

PM7_Total_Energy_ev -4249.30429

PM7_Electronic_Energy_ev -34561.90746

PM7_Dipole_Debye 11.98595

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.623

PM7_LUMO_Energy_ev -3.711

PM7_COSMO_Area_square_ang 403.27

PM7_COSMO_Volue_cubic_ang 467.02

PM7_Electron_Affinity_ev 3.711

PM7_Ionization_Energy_ev 10.623

PM7_Energy_Gap_ev 6.912

PM7_Global_Hardness_ev 3.456

PM7_Global_Softness_ev 0.28935185185185186

PM7_Chemical_Potential_ev -7.167

PM7_Electronigativity_ev 7.167

PM7_Back_Donation_Energy_ev -0.864

PM7_Electrophilicity_ev 7.431407552083333

OPENEYE_Name ethyl 4-[3-[4-(3-thienyl)phenoxy]propyl]piperazin-4-ium-1-carboxylate

SMILES c1cc(ccc1c2ccsc2)OCCC[NH+]3CCN(CC3)C(=O)OCC

Canonical_SMILES CCOC(=O)N1CC[NH+](CC1)CCCOc1ccc(cc1)c1cscc1

InChI 1/C20H26N2O3S/c1-2-24-20(23)22-12-10-21(11-13-22)9-3-14-25-19-6-4-17(5-7-19)18-8-15-26-16-18/h4-8,15-16H,2-3,9-14H2,1H3/p+1/fC20H27N2O3S/h21H/q+1

InChI_3D 1S/C20H26N2O3S/c1-2-24-20(23)22-12-10-21(11-13-22)9-3-14-25-19-6-4-17(5-7-19)18-8-15-26-16-18/h4-8,15-16H,2-3,9-14H2,1H3/p+1

AuxInfo 1/1/N:16,19,17,1,2,3,4,5,18,14,15,12,13,20,6,7,8,9,10,11,22,21,23,25,24,26/E:(4,5)(6,7)(10,11)(12,13)/F:m/E:m/rA:53nCCCCCCCCCCCCCCCCCCCCNN+OOOSHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;;s1d2;s5d7s8;s3d4;;;;s12;s13;;;s17;s16;s17;s11s12s13;s14s15s18;d11;s10s20;s11s19;s6s7;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;s22;/rC:-.5222,7.2133,0;-2.1537,7.8036,0;-.8642,6.2681,0;-2.4957,6.8583,0;-1.3911,9.7451,0;-.7759,10.5334,0;.1341,9.1934,0;-1.1687,7.9763,0;-.8285,8.9166,0;-1.8526,6.0858,0;.8674,-1.4976,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;1.7334,-3.9976,0;-.9043,3.6158,0;-.2601,2.851,0;1.7334,-2.9976,0;-1.5486,4.3806,0;.8674,-.4976,0;.8674,1.5126,0;.0014,-1.9976,0;-2.1928,5.1454,0;1.7334,-1.9976,0;.1664,10.1974,0;-.0301,7.3018,0;-2.4753,8.1864,0;-.5409,5.8866,0;-2.9882,6.772,0;-1.8908,9.7617,0;-.9154,11.0135,0;.5286,8.8862,0;-.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;-1.2867,3.2937,0;-.5219,3.9379,0;.1223,3.1731,0;-.6425,2.5289,0;1.2334,-2.9976,0;2.2334,-2.9976,0;-1.931,4.0585,0;-1.1662,4.7027,0;1.1895,1.895,0;

Duplicates CHEMBL105567_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105567_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105567_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105567_p7.sdf

Formula	C₂₀H₂₇N₂O₃S
MW	375.5
InChIKey	FUYGZJGUDRONJU-WZDHMZMBNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	53
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	55
Rotat_Bonds	9
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.35
logP	4.0481
PSA	71.45
MR	113.655
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	64.73036
PM7_Total_Energy_ev	-4249.30429
PM7_Electronic_Energy_ev	-34561.90746
PM7_Dipole_Debye	11.98595
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.623
PM7_LUMO_Energy_ev	-3.711
PM7_COSMO_Area_square_ang	403.27
PM7_COSMO_Volue_cubic_ang	467.02
PM7_Electron_Affinity_ev	3.711
PM7_Ionization_Energy_ev	10.623
PM7_Energy_Gap_ev	6.912
PM7_Global_Hardness_ev	3.456
PM7_Global_Softness_ev	0.28935185185185186
PM7_Chemical_Potential_ev	-7.167
PM7_Electronigativity_ev	7.167
PM7_Back_Donation_Energy_ev	-0.864
PM7_Electrophilicity_ev	7.431407552083333
OPENEYE_Name	ethyl 4-[3-[4-(3-thienyl)phenoxy]propyl]piperazin-4-ium-1-carboxylate
SMILES	c1cc(ccc1c2ccsc2)OCCC[NH+]3CCN(CC3)C(=O)OCC
Canonical_SMILES	CCOC(=O)N1CC[NH+](CC1)CCCOc1ccc(cc1)c1cscc1
InChI	1/C20H26N2O3S/c1-2-24-20(23)22-12-10-21(11-13-22)9-3-14-25-19-6-4-17(5-7-19)18-8-15-26-16-18/h4-8,15-16H,2-3,9-14H2,1H3/p+1/fC20H27N2O3S/h21H/q+1
InChI_3D	1S/C20H26N2O3S/c1-2-24-20(23)22-12-10-21(11-13-22)9-3-14-25-19-6-4-17(5-7-19)18-8-15-26-16-18/h4-8,15-16H,2-3,9-14H2,1H3/p+1
AuxInfo	1/1/N:16,19,17,1,2,3,4,5,18,14,15,12,13,20,6,7,8,9,10,11,22,21,23,25,24,26/E:(4,5)(6,7)(10,11)(12,13)/F:m/E:m/rA:53nCCCCCCCCCCCCCCCCCCCCNN+OOOSHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;;s1d2;s5d7s8;s3d4;;;;s12;s13;;;s17;s16;s17;s11s12s13;s14s15s18;d11;s10s20;s11s19;s6s7;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;s22;/rC:-.5222,7.2133,0;-2.1537,7.8036,0;-.8642,6.2681,0;-2.4957,6.8583,0;-1.3911,9.7451,0;-.7759,10.5334,0;.1341,9.1934,0;-1.1687,7.9763,0;-.8285,8.9166,0;-1.8526,6.0858,0;.8674,-1.4976,0;;1.7348,0,0;0,1.0051,0;1.7348,1.0051,0;1.7334,-3.9976,0;-.9043,3.6158,0;-.2601,2.851,0;1.7334,-2.9976,0;-1.5486,4.3806,0;.8674,-.4976,0;.8674,1.5126,0;.0014,-1.9976,0;-2.1928,5.1454,0;1.7334,-1.9976,0;.1664,10.1974,0;-.0301,7.3018,0;-2.4753,8.1864,0;-.5409,5.8866,0;-2.9882,6.772,0;-1.8908,9.7617,0;-.9154,11.0135,0;.5286,8.8862,0;-.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;-1.2867,3.2937,0;-.5219,3.9379,0;.1223,3.1731,0;-.6425,2.5289,0;1.2334,-2.9976,0;2.2334,-2.9976,0;-1.931,4.0585,0;-1.1662,4.7027,0;1.1895,1.895,0;
Duplicates	CHEMBL105567_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105567_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105567_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105500-0000105749/CHEMBL105567_p7.sdf