CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110147_p0_t0 (10945)

Formula C₂₂H₂₉N₃O₅S₃

MW 511.67

InChIKey QPINDZVKBGVULS-LELJVTLKNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 62

Number_Heavy_Atoms 33

Number_Rings 3

Number_Bonds 64

Rotat_Bonds 17

Unbranched_Chain 7

Chiral_Centers 0

ONatoms 8

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 1.96

logP 4.8206

PSA 182.7

MR 133.982

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -122.47423

PM7_Total_Energy_ev -5657.48622

PM7_Electronic_Energy_ev -53814.11052

PM7_Dipole_Debye 9.03826

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.951

PM7_LUMO_Energy_ev -0.753

PM7_COSMO_Area_square_ang 443.81

PM7_COSMO_Volue_cubic_ang 590.31

PM7_Electron_Affinity_ev 0.753

PM7_Ionization_Energy_ev 7.951

PM7_Energy_Gap_ev 7.198

PM7_Global_Hardness_ev 3.599

PM7_Global_Softness_ev 0.27785495971103086

PM7_Chemical_Potential_ev -4.352

PM7_Electronigativity_ev 4.352

PM7_Back_Donation_Energy_ev -0.89975

PM7_Electrophilicity_ev 2.631273131425396

OPENEYE_Name 3-[2-(2,4-dihydroxy-1,3-benzothiazol-7-yl)ethylamino]-~{N}-[2-(2-phenylsulfanylethoxy)ethyl]propane-1-sulfonamide

SMILES c1ccc(cc1)SCCOCCNS(=O)(=O)CCCNCCc2ccc(c3c2sc(n3)O)O

Canonical_SMILES Oc1sc2c(n1)c(O)ccc2CCNCCCS(=O)(=O)NCCOCCSc1ccccc1

InChI 1/C22H29N3O5S3/c26-19-8-7-17(21-20(19)25-22(27)32-21)9-11-23-10-4-16-33(28,29)24-12-13-30-14-15-31-18-5-2-1-3-6-18/h1-3,5-8,23-24,26H,4,9-16H2,(H,25,27)/f/h27H

InChI_3D 1S/C22H29N3O5S3/c26-19-8-7-17(21-20(19)25-22(27)32-21)9-11-23-10-4-16-33(28,29)24-12-13-30-14-15-31-18-5-2-1-3-6-18/h1-3,5-8,23-24,26H,4,9-16H2,(H,25,27)

AuxInfo 1/1/N:1,2,3,15,6,7,4,5,14,17,16,18,19,20,21,22,8,12,10,9,11,13,24,25,23,28,29,26,27,30,32,31,33/E:(2,3)(5,6)(28,29)/F:m/E:m/CRV:33.6/rA:62nCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOSSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;;s5d9;d8s9;d6s7;;s8;;s14;s15;;s18;;s20;s15;s9d13;s16s17;s18;;;s10;s13;s19s20;s11s13;s12s21;s22s25d26d27;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s24;s25;s28;s29;/rC:-.855,14.519,0;-.8521,13.519,0;-1.7196,15.0215,0;0,1.0058,0;;-1.7227,13.0164,0;-2.5902,14.5189,0;.868,1.5138,0;1.736,-.0012,0;.868,-.4978,0;1.736,1.0058,0;-2.5961,13.5138,0;3.2858,.5023,0;.868,2.5138,0;-.864,5.5138,0;.868,3.5138,0;.002,5.0138,0;-3.4621,8.0138,0;-3.4621,9.0138,0;-3.4621,11.0138,0;-3.4621,12.0138,0;-1.7301,6.0138,0;2.6938,-.3125,0;.868,4.5138,0;-3.4621,7.0138,0;-3.0961,5.6478,0;-2.0961,7.3798,0;.8675,-1.4978,0;4.2858,.5024,0;-3.4621,10.0138,0;2.6938,1.3169,0;-3.4621,13.0138,0;-2.5961,6.5138,0;-.422,14.769,0;-.4188,13.2696,0;-1.7189,15.5215,0;-.4337,1.2545,0;-.4327,-.2506,0;-1.7212,12.5164,0;-3.0224,14.7702,0;.368,2.5138,0;1.368,2.5138,0;-1.114,5.0808,0;-.614,5.9468,0;.368,3.5138,0;1.368,3.5138,0;.252,5.4468,0;-.248,4.5808,0;-2.9621,8.0138,0;-3.9621,8.0138,0;-3.9621,9.0138,0;-2.9621,9.0138,0;-2.9621,11.0138,0;-3.9621,11.0138,0;-3.9621,12.0138,0;-2.9621,12.0138,0;-1.9801,5.5808,0;-1.4801,6.4468,0;1.301,4.7638,0;-3.8951,6.7638,0;1.3004,-1.748,0;4.5358,.9354,0;

Duplicates CHEMBL110147_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110147_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110147_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110147_p0_t0.sdf

Formula	C₂₂H₂₉N₃O₅S₃
MW	511.67
InChIKey	QPINDZVKBGVULS-LELJVTLKNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	62
Number_Heavy_Atoms	33
Number_Rings	3
Number_Bonds	64
Rotat_Bonds	17
Unbranched_Chain	7
Chiral_Centers	0
ONatoms	8
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	1.96
logP	4.8206
PSA	182.7
MR	133.982
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-122.47423
PM7_Total_Energy_ev	-5657.48622
PM7_Electronic_Energy_ev	-53814.11052
PM7_Dipole_Debye	9.03826
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.951
PM7_LUMO_Energy_ev	-0.753
PM7_COSMO_Area_square_ang	443.81
PM7_COSMO_Volue_cubic_ang	590.31
PM7_Electron_Affinity_ev	0.753
PM7_Ionization_Energy_ev	7.951
PM7_Energy_Gap_ev	7.198
PM7_Global_Hardness_ev	3.599
PM7_Global_Softness_ev	0.27785495971103086
PM7_Chemical_Potential_ev	-4.352
PM7_Electronigativity_ev	4.352
PM7_Back_Donation_Energy_ev	-0.89975
PM7_Electrophilicity_ev	2.631273131425396
OPENEYE_Name	3-[2-(2,4-dihydroxy-1,3-benzothiazol-7-yl)ethylamino]-~{N}-[2-(2-phenylsulfanylethoxy)ethyl]propane-1-sulfonamide
SMILES	c1ccc(cc1)SCCOCCNS(=O)(=O)CCCNCCc2ccc(c3c2sc(n3)O)O
Canonical_SMILES	Oc1sc2c(n1)c(O)ccc2CCNCCCS(=O)(=O)NCCOCCSc1ccccc1
InChI	1/C22H29N3O5S3/c26-19-8-7-17(21-20(19)25-22(27)32-21)9-11-23-10-4-16-33(28,29)24-12-13-30-14-15-31-18-5-2-1-3-6-18/h1-3,5-8,23-24,26H,4,9-16H2,(H,25,27)/f/h27H
InChI_3D	1S/C22H29N3O5S3/c26-19-8-7-17(21-20(19)25-22(27)32-21)9-11-23-10-4-16-33(28,29)24-12-13-30-14-15-31-18-5-2-1-3-6-18/h1-3,5-8,23-24,26H,4,9-16H2,(H,25,27)
AuxInfo	1/1/N:1,2,3,15,6,7,4,5,14,17,16,18,19,20,21,22,8,12,10,9,11,13,24,25,23,28,29,26,27,30,32,31,33/E:(2,3)(5,6)(28,29)/F:m/E:m/CRV:33.6/rA:62nCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOSSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;;s5d9;d8s9;d6s7;;s8;;s14;s15;;s18;;s20;s15;s9d13;s16s17;s18;;;s10;s13;s19s20;s11s13;s12s21;s22s25d26d27;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s24;s25;s28;s29;/rC:-.855,14.519,0;-.8521,13.519,0;-1.7196,15.0215,0;0,1.0058,0;;-1.7227,13.0164,0;-2.5902,14.5189,0;.868,1.5138,0;1.736,-.0012,0;.868,-.4978,0;1.736,1.0058,0;-2.5961,13.5138,0;3.2858,.5023,0;.868,2.5138,0;-.864,5.5138,0;.868,3.5138,0;.002,5.0138,0;-3.4621,8.0138,0;-3.4621,9.0138,0;-3.4621,11.0138,0;-3.4621,12.0138,0;-1.7301,6.0138,0;2.6938,-.3125,0;.868,4.5138,0;-3.4621,7.0138,0;-3.0961,5.6478,0;-2.0961,7.3798,0;.8675,-1.4978,0;4.2858,.5024,0;-3.4621,10.0138,0;2.6938,1.3169,0;-3.4621,13.0138,0;-2.5961,6.5138,0;-.422,14.769,0;-.4188,13.2696,0;-1.7189,15.5215,0;-.4337,1.2545,0;-.4327,-.2506,0;-1.7212,12.5164,0;-3.0224,14.7702,0;.368,2.5138,0;1.368,2.5138,0;-1.114,5.0808,0;-.614,5.9468,0;.368,3.5138,0;1.368,3.5138,0;.252,5.4468,0;-.248,4.5808,0;-2.9621,8.0138,0;-3.9621,8.0138,0;-3.9621,9.0138,0;-2.9621,9.0138,0;-2.9621,11.0138,0;-3.9621,11.0138,0;-3.9621,12.0138,0;-2.9621,12.0138,0;-1.9801,5.5808,0;-1.4801,6.4468,0;1.301,4.7638,0;-3.8951,6.7638,0;1.3004,-1.748,0;4.5358,.9354,0;
Duplicates	CHEMBL110147_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110147_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110147_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110000-0000110249/CHEMBL110147_p0_t0.sdf