CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110941_p0_t1 (11849)

Formula C₂₃H₃₂N₃O₅S₂

MW 494.64

InChIKey DTPWIWAJFPLHER-GTAQPUOSNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 65

Number_Heavy_Atoms 33

Number_Rings 3

Number_Bonds 67

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 1.74

logP 2.6683

PSA 161.72

MR 134.413

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -43.37821

PM7_Total_Energy_ev -5639.94233

PM7_Electronic_Energy_ev -56852.72144

PM7_Dipole_Debye 15.67916

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.975

PM7_LUMO_Energy_ev -3.179

PM7_COSMO_Area_square_ang 407.03

PM7_COSMO_Volue_cubic_ang 607.12

PM7_Electron_Affinity_ev 3.179

PM7_Ionization_Energy_ev 10.975

PM7_Energy_Gap_ev 7.796

PM7_Global_Hardness_ev 3.898

PM7_Global_Softness_ev 0.2565418163160595

PM7_Chemical_Potential_ev -7.077

PM7_Electronigativity_ev 7.077

PM7_Back_Donation_Energy_ev -0.9745

PM7_Electrophilicity_ev 6.424311056952283

OPENEYE_Name 2-[2-[2-(3,5-dimethylphenyl)ethoxy]ethylsulfonylamino]ethyl-[2-(4-hydroxy-2-oxo-3~{H}-1,3-benzothiazol-7-yl)ethyl]ammonium

SMILES c1cc(c2c(c1CC[NH2+]CCNS(=O)(=O)CCOCCc3cc(cc(c3)C)C)sc(=O)[nH]2)O

Canonical_SMILES Cc1cc(CCOCCS(=O)(=O)NCC[NH2+]CCc2ccc(c3c2sc(=O)[nH]3)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/h24,26H/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:14,15,1,2,16,17,19,20,18,21,22,23,3,4,5,7,8,9,6,11,10,12,13,26,25,24,30,27,28,29,31,32,33/E:(1,2)(14,15)(16,17)(29,30)/F:m/E:m/CRV:33.6/rA:65nCCCCCCCCCCCCCCCCCCCCCCCNNN+OOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1;d3s4;s3d5;d4s5;;s2d10;d6s10;;s7;s8;s6;s9;;s16;s18;s17;;s22;s10s13;s18;s19s20;d13;;;s11;s21s22;s12s13;s23s25d28d29;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;s24;s25;s26;s26;s30;/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;.868,6.5138,0;.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;-.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;.368,6.5138,0;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 CHEMBL110941_p0_t1;CHEMBL110941_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110941_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110941_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110941_p0_t1.sdf

Formula	C₂₃H₃₂N₃O₅S₂
MW	494.64
InChIKey	DTPWIWAJFPLHER-GTAQPUOSNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	65
Number_Heavy_Atoms	33
Number_Rings	3
Number_Bonds	67
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	1.74
logP	2.6683
PSA	161.72
MR	134.413
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-43.37821
PM7_Total_Energy_ev	-5639.94233
PM7_Electronic_Energy_ev	-56852.72144
PM7_Dipole_Debye	15.67916
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.975
PM7_LUMO_Energy_ev	-3.179
PM7_COSMO_Area_square_ang	407.03
PM7_COSMO_Volue_cubic_ang	607.12
PM7_Electron_Affinity_ev	3.179
PM7_Ionization_Energy_ev	10.975
PM7_Energy_Gap_ev	7.796
PM7_Global_Hardness_ev	3.898
PM7_Global_Softness_ev	0.2565418163160595
PM7_Chemical_Potential_ev	-7.077
PM7_Electronigativity_ev	7.077
PM7_Back_Donation_Energy_ev	-0.9745
PM7_Electrophilicity_ev	6.424311056952283
OPENEYE_Name	2-[2-[2-(3,5-dimethylphenyl)ethoxy]ethylsulfonylamino]ethyl-[2-(4-hydroxy-2-oxo-3~{H}-1,3-benzothiazol-7-yl)ethyl]ammonium
SMILES	c1cc(c2c(c1CC[NH2+]CCNS(=O)(=O)CCOCCc3cc(cc(c3)C)C)sc(=O)[nH]2)O
Canonical_SMILES	Cc1cc(CCOCCS(=O)(=O)NCC[NH2+]CCc2ccc(c3c2sc(=O)[nH]3)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/h24,26H/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:14,15,1,2,16,17,19,20,18,21,22,23,3,4,5,7,8,9,6,11,10,12,13,26,25,24,30,27,28,29,31,32,33/E:(1,2)(14,15)(16,17)(29,30)/F:m/E:m/CRV:33.6/rA:65nCCCCCCCCCCCCCCCCCCCCCCCNNN+OOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1;d3s4;s3d5;d4s5;;s2d10;d6s10;;s7;s8;s6;s9;;s16;s18;s17;;s22;s10s13;s18;s19s20;d13;;;s11;s21s22;s12s13;s23s25d28d29;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;s24;s25;s26;s26;s30;/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;.868,6.5138,0;.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;-.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;.368,6.5138,0;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	CHEMBL110941_p0_t1;CHEMBL110941_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110941_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110941_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110941_p0_t1.sdf