CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111220_p0_t1 (12199)

Formula C₂₁H₂₈N₃O₅S₂

MW 466.59

InChIKey VXYYTAZKGAMUBG-ILMBKFNFNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 59

Number_Heavy_Atoms 31

Number_Rings 3

Number_Bonds 61

Rotat_Bonds 14

Unbranched_Chain 6

Chiral_Centers 0

ONatoms 8

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.15

logP 2.0515

PSA 161.72

MR 124.481

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -36.66764

PM7_Total_Energy_ev -5340.18152

PM7_Electronic_Energy_ev -51627.83939

PM7_Dipole_Debye 9.02747

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.465

PM7_LUMO_Energy_ev -3.478

PM7_COSMO_Area_square_ang 380.84

PM7_COSMO_Volue_cubic_ang 541.24

PM7_Electron_Affinity_ev 3.478

PM7_Ionization_Energy_ev 11.465

PM7_Energy_Gap_ev 7.987

PM7_Global_Hardness_ev 3.9935

PM7_Global_Softness_ev 0.25040691123075

PM7_Chemical_Potential_ev -7.4715

PM7_Electronigativity_ev 7.4715

PM7_Back_Donation_Energy_ev -0.998375

PM7_Electrophilicity_ev 6.989271597596094

OPENEYE_Name 2-(4-hydroxy-2-oxo-3~{H}-1,3-benzothiazol-7-yl)ethyl-[2-[2-(2-phenylethoxy)ethylsulfonylamino]ethyl]ammonium

SMILES c1ccc(cc1)CCOCCS(=O)(=O)NCC[NH2+]CCc2ccc(c3c2sc(=O)[nH]3)O

Canonical_SMILES O=c1[nH]c2c(s1)c(ccc2O)CC[NH2+]CCNS(=O)(=O)CCOCCc1ccccc1

InChI 1/C21H27N3O5S2/c25-18-7-6-17(20-19(18)24-21(26)30-20)8-10-22-11-12-23-31(27,28)15-14-29-13-9-16-4-2-1-3-5-16/h1-7,22-23,25H,8-15H2,(H,24,26)/p+1/fC21H28N3O5S2/h22,24H/q+1

InChI_3D 1S/C21H27N3O5S2/c25-18-7-6-17(20-19(18)24-21(26)30-20)8-10-22-11-12-23-31(27,28)15-14-29-13-9-16-4-2-1-3-5-16/h1-7,22-23,25H,8-15H2,(H,24,26)/p+1

AuxInfo 1/1/N:1,2,3,4,5,6,7,15,14,17,18,16,19,20,21,8,9,11,10,12,13,24,23,22,28,25,26,27,29,30,31/E:(2,3)(4,5)(27,28)/F:m/E:m/CRV:31.6/rA:59nCCCCCCCCCCCCCCCCCCCCCNNN+OOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;d4s5;s6;;s7d10;d9s10;;s8;s9;;s15;s16;s14;;s20;s10s13;s16;s17s18;d13;;;s11;s19s20;s12s13;s21s23d26d27;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s24;s24;s28;/rC:-6.9352,12.019,0;-6.0706,12.5215,0;-6.9381,11.019,0;-5.2001,12.0189,0;-6.0676,10.5164,0;0,1.0058,0;;-5.1942,11.0138,0;.868,1.5138,0;1.736,-.0012,0;.868,-.4978,0;1.736,1.0058,0;3.2858,.5023,0;-4.3281,10.5138,0;.868,2.5138,0;.868,6.5138,0;.868,3.5138,0;.868,5.5138,0;-3.4621,10.0138,0;-1.7301,9.0138,0;-.864,8.5138,0;2.6938,-.3125,0;.868,7.5138,0;.868,4.5138,0;4.2858,.5024,0;.502,8.8798,0;-.498,7.1478,0;.8675,-1.4978,0;-2.5961,9.5138,0;2.6938,1.3169,0;.002,8.0138,0;-7.3682,12.269,0;-6.0714,13.0215,0;-7.3715,10.7696,0;-4.7678,12.2702,0;-6.0691,10.0164,0;-.4337,1.2545,0;-.4327,-.2506,0;-4.0781,10.9468,0;-4.5781,10.0808,0;.368,2.5138,0;1.368,2.5138,0;.368,6.5138,0;1.368,6.5138,0;.368,3.5138,0;1.368,3.5138,0;1.368,5.5138,0;.368,5.5138,0;-3.2121,10.4468,0;-3.7121,9.5808,0;-1.9801,8.5808,0;-1.4801,9.4468,0;-.614,8.9468,0;-1.114,8.0808,0;2.8483,-.788,0;1.301,7.7638,0;.368,4.5138,0;1.368,4.5138,0;1.3004,-1.748,0;

Duplicates CHEMBL111220_p0_t1;CHEMBL111220_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111220_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111220_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111220_p0_t1.sdf

Formula	C₂₁H₂₈N₃O₅S₂
MW	466.59
InChIKey	VXYYTAZKGAMUBG-ILMBKFNFNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	59
Number_Heavy_Atoms	31
Number_Rings	3
Number_Bonds	61
Rotat_Bonds	14
Unbranched_Chain	6
Chiral_Centers	0
ONatoms	8
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.15
logP	2.0515
PSA	161.72
MR	124.481
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-36.66764
PM7_Total_Energy_ev	-5340.18152
PM7_Electronic_Energy_ev	-51627.83939
PM7_Dipole_Debye	9.02747
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.465
PM7_LUMO_Energy_ev	-3.478
PM7_COSMO_Area_square_ang	380.84
PM7_COSMO_Volue_cubic_ang	541.24
PM7_Electron_Affinity_ev	3.478
PM7_Ionization_Energy_ev	11.465
PM7_Energy_Gap_ev	7.987
PM7_Global_Hardness_ev	3.9935
PM7_Global_Softness_ev	0.25040691123075
PM7_Chemical_Potential_ev	-7.4715
PM7_Electronigativity_ev	7.4715
PM7_Back_Donation_Energy_ev	-0.998375
PM7_Electrophilicity_ev	6.989271597596094
OPENEYE_Name	2-(4-hydroxy-2-oxo-3~{H}-1,3-benzothiazol-7-yl)ethyl-[2-[2-(2-phenylethoxy)ethylsulfonylamino]ethyl]ammonium
SMILES	c1ccc(cc1)CCOCCS(=O)(=O)NCC[NH2+]CCc2ccc(c3c2sc(=O)[nH]3)O
Canonical_SMILES	O=c1[nH]c2c(s1)c(ccc2O)CC[NH2+]CCNS(=O)(=O)CCOCCc1ccccc1
InChI	1/C21H27N3O5S2/c25-18-7-6-17(20-19(18)24-21(26)30-20)8-10-22-11-12-23-31(27,28)15-14-29-13-9-16-4-2-1-3-5-16/h1-7,22-23,25H,8-15H2,(H,24,26)/p+1/fC21H28N3O5S2/h22,24H/q+1
InChI_3D	1S/C21H27N3O5S2/c25-18-7-6-17(20-19(18)24-21(26)30-20)8-10-22-11-12-23-31(27,28)15-14-29-13-9-16-4-2-1-3-5-16/h1-7,22-23,25H,8-15H2,(H,24,26)/p+1
AuxInfo	1/1/N:1,2,3,4,5,6,7,15,14,17,18,16,19,20,21,8,9,11,10,12,13,24,23,22,28,25,26,27,29,30,31/E:(2,3)(4,5)(27,28)/F:m/E:m/CRV:31.6/rA:59nCCCCCCCCCCCCCCCCCCCCCNNN+OOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;d4s5;s6;;s7d10;d9s10;;s8;s9;;s15;s16;s14;;s20;s10s13;s16;s17s18;d13;;;s11;s19s20;s12s13;s21s23d26d27;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s24;s24;s28;/rC:-6.9352,12.019,0;-6.0706,12.5215,0;-6.9381,11.019,0;-5.2001,12.0189,0;-6.0676,10.5164,0;0,1.0058,0;;-5.1942,11.0138,0;.868,1.5138,0;1.736,-.0012,0;.868,-.4978,0;1.736,1.0058,0;3.2858,.5023,0;-4.3281,10.5138,0;.868,2.5138,0;.868,6.5138,0;.868,3.5138,0;.868,5.5138,0;-3.4621,10.0138,0;-1.7301,9.0138,0;-.864,8.5138,0;2.6938,-.3125,0;.868,7.5138,0;.868,4.5138,0;4.2858,.5024,0;.502,8.8798,0;-.498,7.1478,0;.8675,-1.4978,0;-2.5961,9.5138,0;2.6938,1.3169,0;.002,8.0138,0;-7.3682,12.269,0;-6.0714,13.0215,0;-7.3715,10.7696,0;-4.7678,12.2702,0;-6.0691,10.0164,0;-.4337,1.2545,0;-.4327,-.2506,0;-4.0781,10.9468,0;-4.5781,10.0808,0;.368,2.5138,0;1.368,2.5138,0;.368,6.5138,0;1.368,6.5138,0;.368,3.5138,0;1.368,3.5138,0;1.368,5.5138,0;.368,5.5138,0;-3.2121,10.4468,0;-3.7121,9.5808,0;-1.9801,8.5808,0;-1.4801,9.4468,0;-.614,8.9468,0;-1.114,8.0808,0;2.8483,-.788,0;1.301,7.7638,0;.368,4.5138,0;1.368,4.5138,0;1.3004,-1.748,0;
Duplicates	CHEMBL111220_p0_t1;CHEMBL111220_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111220_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111220_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111220_p0_t1.sdf