CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110941_p7_t0 (11850)

Formula C₂₃H₃₂N₃O₅S₂

MW 494.64

InChIKey DTPWIWAJFPLHER-LVIYBFELNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 65

Number_Heavy_Atoms 33

Number_Rings 3

Number_Bonds 67

Rotat_Bonds 15

Unbranched_Chain 6

Chiral_Centers 0

ONatoms 8

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.73

logP 3.0806

PSA 161.98

MR 133.61

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -10.94479

PM7_Total_Energy_ev -5638.68141

PM7_Electronic_Energy_ev -54429.78887

PM7_Dipole_Debye 16.07558

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.064

PM7_LUMO_Energy_ev -3.597

PM7_COSMO_Area_square_ang 440.41

PM7_COSMO_Volue_cubic_ang 592

PM7_Electron_Affinity_ev 3.597

PM7_Ionization_Energy_ev 11.064

PM7_Energy_Gap_ev 7.467

PM7_Global_Hardness_ev 3.7335

PM7_Global_Softness_ev 0.26784518548279096

PM7_Chemical_Potential_ev -7.3305

PM7_Electronigativity_ev 7.3305

PM7_Back_Donation_Energy_ev -0.933375

PM7_Electrophilicity_ev 7.196495279228606

OPENEYE_Name 2-(2,4-dihydroxy-1,3-benzothiazol-7-yl)ethyl-[2-[2-[2-(3,5-dimethylphenyl)ethoxy]ethylsulfonylamino]ethyl]ammonium

SMILES c1cc(c2c(c1CC[NH2+]CCNS(=O)(=O)CCOCCc3cc(cc(c3)C)C)sc(n2)O)O

Canonical_SMILES Cc1cc(CCOCCS(=O)(=O)NCC[NH2+]CCc2ccc(c3c2sc(n3)O)O)cc(c1)C

InChI 1/C23H31N3O5S2/c1-16-13-17(2)15-18(14-16)6-10-31-11-12-33(29,30)25-9-8-24-7-5-19-3-4-20(27)21-22(19)32-23(28)26-21/h3-4,13-15,24-25,27H,5-12H2,1-2H3,(H,26,28)/p+1/fC23H32N3O5S2/h24,28H/q+1

InChI_3D 1S/C23H31N3O5S2/c1-16-13-17(2)15-18(14-16)6-10-31-11-12-33(29,30)25-9-8-24-7-5-19-3-4-20(27)21-22(19)32-23(28)26-21/h3-4,13-15,24-25,27H,5-12H2,1-2H3,(H,26,28)/p+1

AuxInfo 1/1/N:14,15,1,2,16,17,18,19,20,21,22,23,3,4,5,7,8,9,6,11,10,12,13,25,26,24,29,30,27,28,31,32,33/E:(1,2)(14,15)(16,17)(29,30)/F:m/E:m/CRV:33.6/rA:65nCCCCCCCCCCCCCCCCCCCCCCCNN+NOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1;d3s4;s3d5;d4s5;;s2d10;d6s10;;s7;s8;s6;s9;s16;;s19;s17;;s22;s10d13;s18s19;s20;;;s11;s13;s21s22;s12s13;s23s26d27d28;s1;s2;s3;s4;s5;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s25;s26;s29;s30;s25;/rC:0,1.0058,0;;-6.9352,12.019,0;-5.2001,12.0189,0;-6.0676,10.5164,0;.868,1.5138,0;-6.0706,12.5215,0;-6.9381,11.019,0;-5.1942,11.0138,0;1.736,-.0012,0;.868,-.4978,0;1.736,1.0058,0;3.2858,.5023,0;-6.0721,13.5215,0;-7.8049,10.5202,0;.868,2.5138,0;-4.3282,10.5138,0;.868,3.5138,0;.868,5.5138,0;.868,6.5138,0;-3.4621,10.0138,0;-1.7301,9.0138,0;-.864,8.5138,0;2.6938,-.3125,0;.868,4.5138,0;.868,7.5138,0;.502,8.8798,0;-.498,7.1478,0;.8675,-1.4978,0;4.2858,.5024,0;-2.5961,9.5138,0;2.6938,1.3169,0;.002,8.0138,0;-.4337,1.2545,0;-.4327,-.2506,0;-7.3682,12.269,0;-4.7678,12.2702,0;-6.0691,10.0164,0;-6.5721,13.5208,0;-5.5721,13.5223,0;-6.0728,14.0215,0;-8.0543,10.9536,0;-7.5555,10.0869,0;-8.2383,10.2709,0;1.368,2.5138,0;.368,2.5138,0;-4.0782,10.9468,0;-4.5782,10.0808,0;.368,3.5138,0;1.368,3.5138,0;1.368,5.5138,0;.368,5.5138,0;.368,6.5138,0;1.368,6.5138,0;-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;.368,4.5138,0;1.301,7.7638,0;1.3004,-1.748,0;4.5358,.9354,0;1.368,4.5138,0;

Duplicates CHEMBL110941_p7_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110941_p7_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110941_p7_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110941_p7_t0.sdf

Formula	C₂₃H₃₂N₃O₅S₂
MW	494.64
InChIKey	DTPWIWAJFPLHER-LVIYBFELNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	65
Number_Heavy_Atoms	33
Number_Rings	3
Number_Bonds	67
Rotat_Bonds	15
Unbranched_Chain	6
Chiral_Centers	0
ONatoms	8
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.73
logP	3.0806
PSA	161.98
MR	133.61
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-10.94479
PM7_Total_Energy_ev	-5638.68141
PM7_Electronic_Energy_ev	-54429.78887
PM7_Dipole_Debye	16.07558
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.064
PM7_LUMO_Energy_ev	-3.597
PM7_COSMO_Area_square_ang	440.41
PM7_COSMO_Volue_cubic_ang	592
PM7_Electron_Affinity_ev	3.597
PM7_Ionization_Energy_ev	11.064
PM7_Energy_Gap_ev	7.467
PM7_Global_Hardness_ev	3.7335
PM7_Global_Softness_ev	0.26784518548279096
PM7_Chemical_Potential_ev	-7.3305
PM7_Electronigativity_ev	7.3305
PM7_Back_Donation_Energy_ev	-0.933375
PM7_Electrophilicity_ev	7.196495279228606
OPENEYE_Name	2-(2,4-dihydroxy-1,3-benzothiazol-7-yl)ethyl-[2-[2-[2-(3,5-dimethylphenyl)ethoxy]ethylsulfonylamino]ethyl]ammonium
SMILES	c1cc(c2c(c1CC[NH2+]CCNS(=O)(=O)CCOCCc3cc(cc(c3)C)C)sc(n2)O)O
Canonical_SMILES	Cc1cc(CCOCCS(=O)(=O)NCC[NH2+]CCc2ccc(c3c2sc(n3)O)O)cc(c1)C
InChI	1/C23H31N3O5S2/c1-16-13-17(2)15-18(14-16)6-10-31-11-12-33(29,30)25-9-8-24-7-5-19-3-4-20(27)21-22(19)32-23(28)26-21/h3-4,13-15,24-25,27H,5-12H2,1-2H3,(H,26,28)/p+1/fC23H32N3O5S2/h24,28H/q+1
InChI_3D	1S/C23H31N3O5S2/c1-16-13-17(2)15-18(14-16)6-10-31-11-12-33(29,30)25-9-8-24-7-5-19-3-4-20(27)21-22(19)32-23(28)26-21/h3-4,13-15,24-25,27H,5-12H2,1-2H3,(H,26,28)/p+1
AuxInfo	1/1/N:14,15,1,2,16,17,18,19,20,21,22,23,3,4,5,7,8,9,6,11,10,12,13,25,26,24,29,30,27,28,31,32,33/E:(1,2)(14,15)(16,17)(29,30)/F:m/E:m/CRV:33.6/rA:65nCCCCCCCCCCCCCCCCCCCCCCCNN+NOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1;d3s4;s3d5;d4s5;;s2d10;d6s10;;s7;s8;s6;s9;s16;;s19;s17;;s22;s10d13;s18s19;s20;;;s11;s13;s21s22;s12s13;s23s26d27d28;s1;s2;s3;s4;s5;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s25;s26;s29;s30;s25;/rC:0,1.0058,0;;-6.9352,12.019,0;-5.2001,12.0189,0;-6.0676,10.5164,0;.868,1.5138,0;-6.0706,12.5215,0;-6.9381,11.019,0;-5.1942,11.0138,0;1.736,-.0012,0;.868,-.4978,0;1.736,1.0058,0;3.2858,.5023,0;-6.0721,13.5215,0;-7.8049,10.5202,0;.868,2.5138,0;-4.3282,10.5138,0;.868,3.5138,0;.868,5.5138,0;.868,6.5138,0;-3.4621,10.0138,0;-1.7301,9.0138,0;-.864,8.5138,0;2.6938,-.3125,0;.868,4.5138,0;.868,7.5138,0;.502,8.8798,0;-.498,7.1478,0;.8675,-1.4978,0;4.2858,.5024,0;-2.5961,9.5138,0;2.6938,1.3169,0;.002,8.0138,0;-.4337,1.2545,0;-.4327,-.2506,0;-7.3682,12.269,0;-4.7678,12.2702,0;-6.0691,10.0164,0;-6.5721,13.5208,0;-5.5721,13.5223,0;-6.0728,14.0215,0;-8.0543,10.9536,0;-7.5555,10.0869,0;-8.2383,10.2709,0;1.368,2.5138,0;.368,2.5138,0;-4.0782,10.9468,0;-4.5782,10.0808,0;.368,3.5138,0;1.368,3.5138,0;1.368,5.5138,0;.368,5.5138,0;.368,6.5138,0;1.368,6.5138,0;-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;.368,4.5138,0;1.301,7.7638,0;1.3004,-1.748,0;4.5358,.9354,0;1.368,4.5138,0;
Duplicates	CHEMBL110941_p7_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110941_p7_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110941_p7_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110941_p7_t0.sdf