CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107564_p0_t1 (8073)

Formula C₂₁H₂₈N₃O₅S₂

MW 466.59

InChIKey MQZAFDVZOYYMIN-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 1.56

logP 2.3991

PSA 161.72

MR 124.481

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -24.02553

PM7_Total_Energy_ev -5339.65863

PM7_Electronic_Energy_ev -51395.01058

PM7_Dipole_Debye 11.14274

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.013

PM7_LUMO_Energy_ev -4.208

PM7_COSMO_Area_square_ang 378.95

PM7_COSMO_Volue_cubic_ang 544.57

PM7_Electron_Affinity_ev 4.208

PM7_Ionization_Energy_ev 12.013

PM7_Energy_Gap_ev 7.805

PM7_Global_Hardness_ev 3.9025

PM7_Global_Softness_ev 0.25624599615631005

PM7_Chemical_Potential_ev -8.1105

PM7_Electronigativity_ev 8.1105

PM7_Back_Donation_Energy_ev -0.975625

PM7_Electrophilicity_ev 8.427957751441383

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

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

Canonical_SMILES O=c1[nH]c2c(s1)c(ccc2O)CC[NH2+]CCCS(=O)(=O)NCCOCc1ccccc1

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

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

AuxInfo 1/1/N:1,2,3,16,4,5,6,7,14,19,18,17,20,21,15,8,9,11,10,12,13,24,23,22,28,25,26,27,29,30,31/E:(2,3)(5,6)(27,28)/F:m/E:m/CRV:31.6/rA:59nCCCCCCCCCCCCCCCCCCCCCNNN+OOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;d4s5;s6;;s7d10;d9s10;;s9;s8;;;s14;s16;s17;s16;s10s13;s17;s18s19;d13;;;s11;s15s20;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:6.9392,13.019,0;6.9421,12.019,0;6.0746,13.5215,0;6.0716,11.5164,0;5.2041,13.0189,0;0,1.0058,0;;5.1981,12.0138,0;.868,1.5138,0;1.736,-.0012,0;.868,-.4978,0;1.736,1.0058,0;3.2858,.5023,0;.868,2.5138,0;4.3321,11.5138,0;.868,6.5138,0;1.734,10.0138,0;.868,3.5138,0;.868,5.5138,0;2.6001,10.5138,0;.868,7.5138,0;2.6938,-.3125,0;.868,9.5138,0;.868,4.5138,0;4.2858,.5024,0;-.132,8.5138,0;1.868,8.5138,0;.8675,-1.4978,0;3.4661,11.0138,0;2.6938,1.3169,0;.868,8.5138,0;7.3722,13.269,0;7.3755,11.7696,0;6.0753,14.0215,0;6.073,11.0164,0;4.7718,13.2702,0;-.4337,1.2545,0;-.4327,-.2506,0;.368,2.5138,0;1.368,2.5138,0;4.5821,11.0808,0;4.0821,11.9468,0;.368,6.5138,0;1.368,6.5138,0;1.984,9.5808,0;1.484,10.4468,0;.368,3.5138,0;1.368,3.5138,0;1.368,5.5138,0;.368,5.5138,0;2.3501,10.9468,0;2.8501,10.0808,0;.368,7.5138,0;1.368,7.5138,0;2.8483,-.788,0;.435,9.7638,0;.368,4.5138,0;1.368,4.5138,0;1.3004,-1.748,0;

Duplicates CHEMBL107564_p0_t1;CHEMBL107564_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107564_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107564_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107564_p0_t1.sdf

Formula	C₂₁H₂₈N₃O₅S₂
MW	466.59
InChIKey	MQZAFDVZOYYMIN-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	1.56
logP	2.3991
PSA	161.72
MR	124.481
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-24.02553
PM7_Total_Energy_ev	-5339.65863
PM7_Electronic_Energy_ev	-51395.01058
PM7_Dipole_Debye	11.14274
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.013
PM7_LUMO_Energy_ev	-4.208
PM7_COSMO_Area_square_ang	378.95
PM7_COSMO_Volue_cubic_ang	544.57
PM7_Electron_Affinity_ev	4.208
PM7_Ionization_Energy_ev	12.013
PM7_Energy_Gap_ev	7.805
PM7_Global_Hardness_ev	3.9025
PM7_Global_Softness_ev	0.25624599615631005
PM7_Chemical_Potential_ev	-8.1105
PM7_Electronigativity_ev	8.1105
PM7_Back_Donation_Energy_ev	-0.975625
PM7_Electrophilicity_ev	8.427957751441383
OPENEYE_Name	3-(2-benzyloxyethylsulfamoyl)propyl-[2-(4-hydroxy-2-oxo-3~{H}-1,3-benzothiazol-7-yl)ethyl]ammonium
SMILES	c1ccc(cc1)COCCNS(=O)(=O)CCC[NH2+]CCc2ccc(c3c2sc(=O)[nH]3)O
Canonical_SMILES	O=c1[nH]c2c(s1)c(ccc2O)CC[NH2+]CCCS(=O)(=O)NCCOCc1ccccc1
InChI	1/C21H27N3O5S2/c25-18-8-7-17(20-19(18)24-21(26)30-20)9-11-22-10-4-14-31(27,28)23-12-13-29-15-16-5-2-1-3-6-16/h1-3,5-8,22-23,25H,4,9-15H2,(H,24,26)/p+1/fC21H28N3O5S2/h22,24H/q+1
InChI_3D	1S/C21H27N3O5S2/c25-18-8-7-17(20-19(18)24-21(26)30-20)9-11-22-10-4-14-31(27,28)23-12-13-29-15-16-5-2-1-3-6-16/h1-3,5-8,22-23,25H,4,9-15H2,(H,24,26)/p+1
AuxInfo	1/1/N:1,2,3,16,4,5,6,7,14,19,18,17,20,21,15,8,9,11,10,12,13,24,23,22,28,25,26,27,29,30,31/E:(2,3)(5,6)(27,28)/F:m/E:m/CRV:31.6/rA:59nCCCCCCCCCCCCCCCCCCCCCNNN+OOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;d4s5;s6;;s7d10;d9s10;;s9;s8;;;s14;s16;s17;s16;s10s13;s17;s18s19;d13;;;s11;s15s20;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:6.9392,13.019,0;6.9421,12.019,0;6.0746,13.5215,0;6.0716,11.5164,0;5.2041,13.0189,0;0,1.0058,0;;5.1981,12.0138,0;.868,1.5138,0;1.736,-.0012,0;.868,-.4978,0;1.736,1.0058,0;3.2858,.5023,0;.868,2.5138,0;4.3321,11.5138,0;.868,6.5138,0;1.734,10.0138,0;.868,3.5138,0;.868,5.5138,0;2.6001,10.5138,0;.868,7.5138,0;2.6938,-.3125,0;.868,9.5138,0;.868,4.5138,0;4.2858,.5024,0;-.132,8.5138,0;1.868,8.5138,0;.8675,-1.4978,0;3.4661,11.0138,0;2.6938,1.3169,0;.868,8.5138,0;7.3722,13.269,0;7.3755,11.7696,0;6.0753,14.0215,0;6.073,11.0164,0;4.7718,13.2702,0;-.4337,1.2545,0;-.4327,-.2506,0;.368,2.5138,0;1.368,2.5138,0;4.5821,11.0808,0;4.0821,11.9468,0;.368,6.5138,0;1.368,6.5138,0;1.984,9.5808,0;1.484,10.4468,0;.368,3.5138,0;1.368,3.5138,0;1.368,5.5138,0;.368,5.5138,0;2.3501,10.9468,0;2.8501,10.0808,0;.368,7.5138,0;1.368,7.5138,0;2.8483,-.788,0;.435,9.7638,0;.368,4.5138,0;1.368,4.5138,0;1.3004,-1.748,0;
Duplicates	CHEMBL107564_p0_t1;CHEMBL107564_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107564_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107564_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107564_p0_t1.sdf