CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109918_p0_t1 (10696)

Formula C₂₂H₂₉N₂O₆S₂

MW 481.6

InChIKey MCRSOVVBAWBILR-LIQFHAOLNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 61

Number_Heavy_Atoms 32

Number_Rings 3

Number_Bonds 63

Rotat_Bonds 15

Unbranched_Chain 6

Chiral_Centers 0

ONatoms 8

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.62

logP 2.3824

PSA 158.92

MR 128.012

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -67.88991

PM7_Total_Energy_ev -5584.90353

PM7_Electronic_Energy_ev -54547.42255

PM7_Dipole_Debye 17.33537

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.89

PM7_LUMO_Energy_ev -3.257

PM7_COSMO_Area_square_ang 388.83

PM7_COSMO_Volue_cubic_ang 578.67

PM7_Electron_Affinity_ev 3.257

PM7_Ionization_Energy_ev 10.89

PM7_Energy_Gap_ev 7.633

PM7_Global_Hardness_ev 3.8165

PM7_Global_Softness_ev 0.26202017555351764

PM7_Chemical_Potential_ev -7.0735

PM7_Electronigativity_ev 7.0735

PM7_Back_Donation_Energy_ev -0.954125

PM7_Electrophilicity_ev 6.555011430630159

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

SMILES c1ccc(cc1)OCCOCCS(=O)(=O)CCC[NH2+]CCc2ccc(c3c2sc(=O)[nH]3)O

Canonical_SMILES O=c1[nH]c2c(s1)c(ccc2O)CC[NH2+]CCCS(=O)(=O)CCOCCOc1ccccc1

InChI 1/C22H28N2O6S2/c25-19-8-7-17(21-20(19)24-22(26)31-21)9-11-23-10-4-15-32(27,28)16-14-29-12-13-30-18-5-2-1-3-6-18/h1-3,5-8,23,25H,4,9-16H2,(H,24,26)/p+1/fC22H29N2O6S2/h23-24H/q+1

InChI_3D 1S/C22H28N2O6S2/c25-19-8-7-17(21-20(19)24-22(26)31-21)9-11-23-10-4-15-32(27,28)16-14-29-12-13-30-18-5-2-1-3-6-18/h1-3,5-8,23,25H,4,9-16H2,(H,24,26)/p+1

AuxInfo 1/1/N:1,2,3,15,5,6,4,7,14,17,16,19,18,20,21,22,8,10,11,9,12,13,24,23,28,25,26,27,30,29,31,32/E:(2,3)(5,6)(27,28)/F:m/E:m/CRV:32.6/rA:61nCCCCCCCCCCCCCCCCCCCCCCNN+OOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;s4;;d5s6;s7d9;d8s9;;s8;;s14;s15;;s18;;s15;s20;s9s13;s16s17;d13;;;s11;s10s18;s19s20;s12s13;s21s22d26d27;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;s23;s24;s24;s28;/rC:3.4751,16.019,0;3.478,15.019,0;2.6105,16.5215,0;0,1.0058,0;2.6075,14.5164,0;1.74,16.0189,0;;.868,1.5138,0;1.736,-.0012,0;1.734,15.0138,0;.868,-.4978,0;1.736,1.0058,0;3.2858,.5023,0;.868,2.5138,0;.868,6.5138,0;.868,3.5138,0;.868,5.5138,0;.868,13.5138,0;.868,12.5138,0;.868,10.5138,0;.868,7.5138,0;.868,9.5138,0;2.6938,-.3125,0;.868,4.5138,0;4.2858,.5024,0;-.132,8.5138,0;1.868,8.5138,0;.8675,-1.4978,0;.868,14.5138,0;.868,11.5138,0;2.6938,1.3169,0;.868,8.5138,0;3.9081,16.269,0;3.9114,14.7696,0;2.6112,17.0215,0;-.4337,1.2545,0;2.6089,14.0164,0;1.3077,16.2702,0;-.4327,-.2506,0;.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;.368,13.5138,0;1.368,13.5138,0;1.368,12.5138,0;.368,12.5138,0;.368,10.5138,0;1.368,10.5138,0;.368,7.5138,0;1.368,7.5138,0;1.368,9.5138,0;.368,9.5138,0;2.8483,-.788,0;.368,4.5138,0;1.368,4.5138,0;1.3004,-1.748,0;

Duplicates CHEMBL109918_p0_t1;CHEMBL109918_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109918_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109918_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109918_p0_t1.sdf

Formula	C₂₂H₂₉N₂O₆S₂
MW	481.6
InChIKey	MCRSOVVBAWBILR-LIQFHAOLNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	61
Number_Heavy_Atoms	32
Number_Rings	3
Number_Bonds	63
Rotat_Bonds	15
Unbranched_Chain	6
Chiral_Centers	0
ONatoms	8
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.62
logP	2.3824
PSA	158.92
MR	128.012
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-67.88991
PM7_Total_Energy_ev	-5584.90353
PM7_Electronic_Energy_ev	-54547.42255
PM7_Dipole_Debye	17.33537
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.89
PM7_LUMO_Energy_ev	-3.257
PM7_COSMO_Area_square_ang	388.83
PM7_COSMO_Volue_cubic_ang	578.67
PM7_Electron_Affinity_ev	3.257
PM7_Ionization_Energy_ev	10.89
PM7_Energy_Gap_ev	7.633
PM7_Global_Hardness_ev	3.8165
PM7_Global_Softness_ev	0.26202017555351764
PM7_Chemical_Potential_ev	-7.0735
PM7_Electronigativity_ev	7.0735
PM7_Back_Donation_Energy_ev	-0.954125
PM7_Electrophilicity_ev	6.555011430630159
OPENEYE_Name	2-(4-hydroxy-2-oxo-3~{H}-1,3-benzothiazol-7-yl)ethyl-[3-[2-(2-phenoxyethoxy)ethylsulfonyl]propyl]ammonium
SMILES	c1ccc(cc1)OCCOCCS(=O)(=O)CCC[NH2+]CCc2ccc(c3c2sc(=O)[nH]3)O
Canonical_SMILES	O=c1[nH]c2c(s1)c(ccc2O)CC[NH2+]CCCS(=O)(=O)CCOCCOc1ccccc1
InChI	1/C22H28N2O6S2/c25-19-8-7-17(21-20(19)24-22(26)31-21)9-11-23-10-4-15-32(27,28)16-14-29-12-13-30-18-5-2-1-3-6-18/h1-3,5-8,23,25H,4,9-16H2,(H,24,26)/p+1/fC22H29N2O6S2/h23-24H/q+1
InChI_3D	1S/C22H28N2O6S2/c25-19-8-7-17(21-20(19)24-22(26)31-21)9-11-23-10-4-15-32(27,28)16-14-29-12-13-30-18-5-2-1-3-6-18/h1-3,5-8,23,25H,4,9-16H2,(H,24,26)/p+1
AuxInfo	1/1/N:1,2,3,15,5,6,4,7,14,17,16,19,18,20,21,22,8,10,11,9,12,13,24,23,28,25,26,27,30,29,31,32/E:(2,3)(5,6)(27,28)/F:m/E:m/CRV:32.6/rA:61nCCCCCCCCCCCCCCCCCCCCCCNN+OOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;s4;;d5s6;s7d9;d8s9;;s8;;s14;s15;;s18;;s15;s20;s9s13;s16s17;d13;;;s11;s10s18;s19s20;s12s13;s21s22d26d27;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;s23;s24;s24;s28;/rC:3.4751,16.019,0;3.478,15.019,0;2.6105,16.5215,0;0,1.0058,0;2.6075,14.5164,0;1.74,16.0189,0;;.868,1.5138,0;1.736,-.0012,0;1.734,15.0138,0;.868,-.4978,0;1.736,1.0058,0;3.2858,.5023,0;.868,2.5138,0;.868,6.5138,0;.868,3.5138,0;.868,5.5138,0;.868,13.5138,0;.868,12.5138,0;.868,10.5138,0;.868,7.5138,0;.868,9.5138,0;2.6938,-.3125,0;.868,4.5138,0;4.2858,.5024,0;-.132,8.5138,0;1.868,8.5138,0;.8675,-1.4978,0;.868,14.5138,0;.868,11.5138,0;2.6938,1.3169,0;.868,8.5138,0;3.9081,16.269,0;3.9114,14.7696,0;2.6112,17.0215,0;-.4337,1.2545,0;2.6089,14.0164,0;1.3077,16.2702,0;-.4327,-.2506,0;.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;.368,13.5138,0;1.368,13.5138,0;1.368,12.5138,0;.368,12.5138,0;.368,10.5138,0;1.368,10.5138,0;.368,7.5138,0;1.368,7.5138,0;1.368,9.5138,0;.368,9.5138,0;2.8483,-.788,0;.368,4.5138,0;1.368,4.5138,0;1.3004,-1.748,0;
Duplicates	CHEMBL109918_p0_t1;CHEMBL109918_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109918_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109918_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109918_p0_t1.sdf