CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108340_p0_t1 (8901)

Formula C₂₂H₃₀N₃O₅S₂

MW 480.62

InChIKey VIGHRUPQEVSUSD-JGEIWEPXNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 62

Number_Heavy_Atoms 32

Number_Rings 3

Number_Bonds 64

Rotat_Bonds 14

Unbranched_Chain 6

Chiral_Centers 0

ONatoms 8

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.03

logP 2.7095

PSA 175.71

MR 130.891

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -30.79153

PM7_Total_Energy_ev -5489.78097

PM7_Electronic_Energy_ev -52807.10077

PM7_Dipole_Debye 9.63064

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.261

PM7_LUMO_Energy_ev -4.028

PM7_COSMO_Area_square_ang 412.59

PM7_COSMO_Volue_cubic_ang 568.45

PM7_Electron_Affinity_ev 4.028

PM7_Ionization_Energy_ev 10.261

PM7_Energy_Gap_ev 6.233

PM7_Global_Hardness_ev 3.1165

PM7_Global_Softness_ev 0.32087277394513075

PM7_Chemical_Potential_ev -7.1445

PM7_Electronigativity_ev 7.1445

PM7_Back_Donation_Energy_ev -0.779125

PM7_Electrophilicity_ev 8.189295724370288

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

SMILES c1ccc(c(c1)CCOCCS(=O)(=O)CCC[NH2+]CCc2ccc(c3c2sc(=O)[nH]3)O)N

Canonical_SMILES Nc1ccccc1CCOCCS(=O)(=O)CCC[NH2+]CCc1ccc(c2c1sc(=O)[nH]2)O

InChI 1/C22H29N3O5S2/c23-18-5-2-1-4-16(18)9-12-30-13-15-32(28,29)14-3-10-24-11-8-17-6-7-19(26)20-21(17)31-22(27)25-20/h1-2,4-7,24,26H,3,8-15,23H2,(H,25,27)/p+1/fC22H30N3O5S2/h24-25H/q+1

InChI_3D 1S/C22H29N3O5S2/c23-18-5-2-1-4-16(18)9-12-30-13-15-32(28,29)14-3-10-24-11-8-17-6-7-19(26)20-21(17)31-22(27)25-20/h1-2,4-7,24,26H,3,8-15,23H2,(H,25,27)/p+1

AuxInfo 1/1/N:1,2,16,3,5,4,6,15,14,18,17,19,20,21,22,7,8,10,11,9,12,13,24,25,23,29,26,27,28,30,31,32/E:(28,29)/F:m/E:m/CRV:32.6/rA:62nCCCCCCCCCCCCCCCCCCCCCCNNN+OOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;d3;s4;;d5s7;s6d9;d8s9;;s7;s8;;s15;s16;s14;;s16;s20;s9s13;s10;s17s18;d13;;;s11;s19s20;s12s13;s21s22d27d28;s1;s2;s3;s4;s5;s6;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s24;s25;s25;s29;/rC:-.0041,16.0139,0;.8591,16.5189,0;-.004,15.0138,0;0,1.0058,0;1.7311,16.0189,0;;.868,14.5138,0;.868,1.5138,0;1.736,-.0012,0;1.74,15.0138,0;.868,-.4978,0;1.736,1.0058,0;3.2858,.5023,0;.868,13.5138,0;.868,2.5138,0;.868,6.5138,0;.868,3.5138,0;.868,5.5138,0;.868,12.5138,0;.868,10.5138,0;.868,7.5138,0;.868,9.5138,0;2.6938,-.3125,0;2.6075,14.5164,0;.868,4.5138,0;4.2858,.5024,0;-.132,8.5138,0;1.868,8.5138,0;.8675,-1.4978,0;.868,11.5138,0;2.6938,1.3169,0;.868,8.5138,0;-.4378,16.2626,0;.8569,17.0189,0;-.4366,14.7632,0;-.4337,1.2545,0;2.1626,16.2715,0;-.4327,-.2506,0;1.368,13.5138,0;.368,13.5138,0;.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;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;3.0397,14.7676,0;2.6089,14.0164,0;.368,4.5138,0;1.368,4.5138,0;1.3004,-1.748,0;

Duplicates CHEMBL108340_p0_t1;CHEMBL108340_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108340_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108340_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108340_p0_t1.sdf

Formula	C₂₂H₃₀N₃O₅S₂
MW	480.62
InChIKey	VIGHRUPQEVSUSD-JGEIWEPXNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	62
Number_Heavy_Atoms	32
Number_Rings	3
Number_Bonds	64
Rotat_Bonds	14
Unbranched_Chain	6
Chiral_Centers	0
ONatoms	8
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.03
logP	2.7095
PSA	175.71
MR	130.891
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-30.79153
PM7_Total_Energy_ev	-5489.78097
PM7_Electronic_Energy_ev	-52807.10077
PM7_Dipole_Debye	9.63064
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.261
PM7_LUMO_Energy_ev	-4.028
PM7_COSMO_Area_square_ang	412.59
PM7_COSMO_Volue_cubic_ang	568.45
PM7_Electron_Affinity_ev	4.028
PM7_Ionization_Energy_ev	10.261
PM7_Energy_Gap_ev	6.233
PM7_Global_Hardness_ev	3.1165
PM7_Global_Softness_ev	0.32087277394513075
PM7_Chemical_Potential_ev	-7.1445
PM7_Electronigativity_ev	7.1445
PM7_Back_Donation_Energy_ev	-0.779125
PM7_Electrophilicity_ev	8.189295724370288
OPENEYE_Name	3-[2-[2-(2-aminophenyl)ethoxy]ethylsulfonyl]propyl-[2-(4-hydroxy-2-oxo-3~{H}-1,3-benzothiazol-7-yl)ethyl]ammonium
SMILES	c1ccc(c(c1)CCOCCS(=O)(=O)CCC[NH2+]CCc2ccc(c3c2sc(=O)[nH]3)O)N
Canonical_SMILES	Nc1ccccc1CCOCCS(=O)(=O)CCC[NH2+]CCc1ccc(c2c1sc(=O)[nH]2)O
InChI	1/C22H29N3O5S2/c23-18-5-2-1-4-16(18)9-12-30-13-15-32(28,29)14-3-10-24-11-8-17-6-7-19(26)20-21(17)31-22(27)25-20/h1-2,4-7,24,26H,3,8-15,23H2,(H,25,27)/p+1/fC22H30N3O5S2/h24-25H/q+1
InChI_3D	1S/C22H29N3O5S2/c23-18-5-2-1-4-16(18)9-12-30-13-15-32(28,29)14-3-10-24-11-8-17-6-7-19(26)20-21(17)31-22(27)25-20/h1-2,4-7,24,26H,3,8-15,23H2,(H,25,27)/p+1
AuxInfo	1/1/N:1,2,16,3,5,4,6,15,14,18,17,19,20,21,22,7,8,10,11,9,12,13,24,25,23,29,26,27,28,30,31,32/E:(28,29)/F:m/E:m/CRV:32.6/rA:62nCCCCCCCCCCCCCCCCCCCCCCNNN+OOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;d3;s4;;d5s7;s6d9;d8s9;;s7;s8;;s15;s16;s14;;s16;s20;s9s13;s10;s17s18;d13;;;s11;s19s20;s12s13;s21s22d27d28;s1;s2;s3;s4;s5;s6;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s24;s25;s25;s29;/rC:-.0041,16.0139,0;.8591,16.5189,0;-.004,15.0138,0;0,1.0058,0;1.7311,16.0189,0;;.868,14.5138,0;.868,1.5138,0;1.736,-.0012,0;1.74,15.0138,0;.868,-.4978,0;1.736,1.0058,0;3.2858,.5023,0;.868,13.5138,0;.868,2.5138,0;.868,6.5138,0;.868,3.5138,0;.868,5.5138,0;.868,12.5138,0;.868,10.5138,0;.868,7.5138,0;.868,9.5138,0;2.6938,-.3125,0;2.6075,14.5164,0;.868,4.5138,0;4.2858,.5024,0;-.132,8.5138,0;1.868,8.5138,0;.8675,-1.4978,0;.868,11.5138,0;2.6938,1.3169,0;.868,8.5138,0;-.4378,16.2626,0;.8569,17.0189,0;-.4366,14.7632,0;-.4337,1.2545,0;2.1626,16.2715,0;-.4327,-.2506,0;1.368,13.5138,0;.368,13.5138,0;.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;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;3.0397,14.7676,0;2.6089,14.0164,0;.368,4.5138,0;1.368,4.5138,0;1.3004,-1.748,0;
Duplicates	CHEMBL108340_p0_t1;CHEMBL108340_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108340_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108340_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108340_p0_t1.sdf