CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106602_p7 (6978)

Formula C₂₀H₂₇N₂O₃S

MW 375.5

InChIKey WFRROHNULMGADM-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 3.29

logP 4.0481

PSA 71.45

MR 113.655

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 63.42703

PM7_Total_Energy_ev -4249.35856

PM7_Electronic_Energy_ev -34675.19715

PM7_Dipole_Debye 11.90881

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.903

PM7_LUMO_Energy_ev -3.753

PM7_COSMO_Area_square_ang 401.65

PM7_COSMO_Volue_cubic_ang 465.49

PM7_Electron_Affinity_ev 3.753

PM7_Ionization_Energy_ev 10.903

PM7_Energy_Gap_ev 7.15

PM7_Global_Hardness_ev 3.575

PM7_Global_Softness_ev 0.27972027972027974

PM7_Chemical_Potential_ev -7.328

PM7_Electronigativity_ev 7.328

PM7_Back_Donation_Energy_ev -0.89375

PM7_Electrophilicity_ev 7.510431328671329

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

SMILES c1cc(sc1)c2ccc(cc2)OCCC[NH+]3CCN(CC3)C(=O)OCC

Canonical_SMILES CCOC(=O)N1CC[NH+](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/p+1/fC20H27N2O3S/h21H/q+1

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/p+1

AuxInfo 1/1/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)/F:m/E:m/rA:53nCCCCCCCCCCCCCCCCCCCCNN+OOOSHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s22;/rC:-.7753,10.5377,0;-.5222,7.2133,0;-2.1537,7.8036,0;-.8642,6.2681,0;-2.4957,6.8583,0;-1.3893,9.7464,0;.1645,10.1963,0;-1.1687,7.9763,0;-1.8526,6.0858,0;-.8285,8.9166,0;.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;.1364,9.1963,0;-.9141,11.018,0;-.0301,7.3018,0;-2.4753,8.1864,0;-.5409,5.8866,0;-2.9882,6.772,0;-1.889,9.7628,0;.578,10.4775,0;-.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 CHEMBL106602_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106602_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106602_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106602_p7.sdf

Formula	C₂₀H₂₇N₂O₃S
MW	375.5
InChIKey	WFRROHNULMGADM-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	3.29
logP	4.0481
PSA	71.45
MR	113.655
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	63.42703
PM7_Total_Energy_ev	-4249.35856
PM7_Electronic_Energy_ev	-34675.19715
PM7_Dipole_Debye	11.90881
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.903
PM7_LUMO_Energy_ev	-3.753
PM7_COSMO_Area_square_ang	401.65
PM7_COSMO_Volue_cubic_ang	465.49
PM7_Electron_Affinity_ev	3.753
PM7_Ionization_Energy_ev	10.903
PM7_Energy_Gap_ev	7.15
PM7_Global_Hardness_ev	3.575
PM7_Global_Softness_ev	0.27972027972027974
PM7_Chemical_Potential_ev	-7.328
PM7_Electronigativity_ev	7.328
PM7_Back_Donation_Energy_ev	-0.89375
PM7_Electrophilicity_ev	7.510431328671329
OPENEYE_Name	ethyl 4-[3-[4-(2-thienyl)phenoxy]propyl]piperazin-4-ium-1-carboxylate
SMILES	c1cc(sc1)c2ccc(cc2)OCCC[NH+]3CCN(CC3)C(=O)OCC
Canonical_SMILES	CCOC(=O)N1CC[NH+](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/p+1/fC20H27N2O3S/h21H/q+1
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/p+1
AuxInfo	1/1/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)/F:m/E:m/rA:53nCCCCCCCCCCCCCCCCCCCCNN+OOOSHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s22;/rC:-.7753,10.5377,0;-.5222,7.2133,0;-2.1537,7.8036,0;-.8642,6.2681,0;-2.4957,6.8583,0;-1.3893,9.7464,0;.1645,10.1963,0;-1.1687,7.9763,0;-1.8526,6.0858,0;-.8285,8.9166,0;.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;.1364,9.1963,0;-.9141,11.018,0;-.0301,7.3018,0;-2.4753,8.1864,0;-.5409,5.8866,0;-2.9882,6.772,0;-1.889,9.7628,0;.578,10.4775,0;-.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	CHEMBL106602_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106602_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106602_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106602_p7.sdf