CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111649_t1 (12710)

Formula C₂₃H₃₀N₂O₆S₂

MW 494.62

InChIKey YVWPYXQZEUKNGI-LNNLXFCONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 63

Number_Heavy_Atoms 33

Number_Rings 3

Number_Bonds 65

Rotat_Bonds 15

Unbranched_Chain 6

Chiral_Centers 0

ONatoms 8

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.99

logP 3.9718

PSA 154.34

MR 131.72

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -194.13777

PM7_Total_Energy_ev -5727.36685

PM7_Electronic_Energy_ev -47859.7541

PM7_Dipole_Debye 3.9857

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.987

PM7_LUMO_Energy_ev -1.049

PM7_COSMO_Area_square_ang 500.42

PM7_COSMO_Volue_cubic_ang 587.46

PM7_Electron_Affinity_ev 1.049

PM7_Ionization_Energy_ev 8.987

PM7_Energy_Gap_ev 7.938

PM7_Global_Hardness_ev 3.969

PM7_Global_Softness_ev 0.25195263290501385

PM7_Chemical_Potential_ev -5.018

PM7_Electronigativity_ev 5.018

PM7_Back_Donation_Energy_ev -0.99225

PM7_Electrophilicity_ev 3.172124464600655

OPENEYE_Name 4-hydroxy-7-[2-[2-[3-[2-(4-methoxyphenyl)ethoxy]propylsulfonyl]ethylamino]ethyl]-3~{H}-1,3-benzothiazol-2-one

SMILES c1cc(ccc1CCOCCCS(=O)(=O)CCNCCc2ccc(c3c2sc(=O)[nH]3)O)OC

Canonical_SMILES COc1ccc(cc1)CCOCCCS(=O)(=O)CCNCCc1ccc(c2c1sc(=O)[nH]2)O

InChI 1/C23H30N2O6S2/c1-30-19-6-3-17(4-7-19)10-14-31-13-2-15-33(28,29)16-12-24-11-9-18-5-8-20(26)21-22(18)32-23(27)25-21/h3-8,24,26H,2,9-16H2,1H3,(H,25,27)/f/h25H

InChI_3D 1S/C23H30N2O6S2/c1-30-19-6-3-17(4-7-19)10-14-31-13-2-15-33(28,29)16-12-24-11-9-18-5-8-20(26)21-22(18)32-23(27)25-21/h3-8,24,26H,2,9-16H2,1H3,(H,25,27)

AuxInfo 1/1/N:14,17,1,2,3,4,5,6,16,15,18,19,21,20,22,23,7,8,10,11,9,12,13,25,24,28,29,26,27,30,31,32,33/E:(3,4)(6,7)(28,29)/F:m/E:m/CRV:33.6/rA:63nCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;s1d2;s3;;s4d5;s6d9;d8s9;;;s7;s8;;s16;;s15;s17;s17;s19;s9s13;s18s19;;;s11;d13;s10s14;s20s21;s12s13;s22s23d26d27;s1;s2;s3;s4;s5;s6;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s28;/rC:-8.6569,9.0113,0;-7.7894,10.5138,0;0,1.0058,0;-9.5274,9.5139,0;-8.6599,11.0164,0;;-7.7923,9.5138,0;.868,1.5138,0;1.736,-.0012,0;-9.5333,10.519,0;.868,-.4978,0;1.736,1.0058,0;3.2858,.5023,0;-11.2654,10.519,0;-6.9262,9.0138,0;.868,2.5138,0;-3.4621,7.0138,0;.868,3.5138,0;.002,5.0138,0;-6.0602,8.5138,0;-4.3282,7.5138,0;-2.5961,6.5138,0;-.864,5.5138,0;2.6938,-.3125,0;.868,4.5138,0;-1.2301,6.8798,0;-2.2301,5.1478,0;.8675,-1.4978,0;4.2858,.5024,0;-10.3993,11.019,0;-5.1942,8.0138,0;2.6938,1.3169,0;-1.7301,6.0138,0;-8.6561,8.5113,0;-7.356,10.7632,0;-.4337,1.2545,0;-9.9597,9.2626,0;-8.6584,11.5164,0;-.4327,-.2506,0;-11.0154,10.086,0;-11.5154,10.952,0;-11.6984,10.269,0;-6.6762,9.4468,0;-7.1762,8.5808,0;.368,2.5138,0;1.368,2.5138,0;-3.2121,7.4468,0;-3.7121,6.5808,0;.368,3.5138,0;1.368,3.5138,0;.252,5.4468,0;-.248,4.5808,0;-5.8102,8.9468,0;-6.3102,8.0808,0;-4.5782,7.0808,0;-4.0782,7.9468,0;-2.3461,6.9468,0;-2.8461,6.0808,0;-1.114,5.0808,0;-.614,5.9468,0;2.8483,-.788,0;1.301,4.7638,0;1.3004,-1.748,0;

Duplicates CHEMBL111649_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111649_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111649_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111649_t1.sdf

Formula	C₂₃H₃₀N₂O₆S₂
MW	494.62
InChIKey	YVWPYXQZEUKNGI-LNNLXFCONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	63
Number_Heavy_Atoms	33
Number_Rings	3
Number_Bonds	65
Rotat_Bonds	15
Unbranched_Chain	6
Chiral_Centers	0
ONatoms	8
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.99
logP	3.9718
PSA	154.34
MR	131.72
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-194.13777
PM7_Total_Energy_ev	-5727.36685
PM7_Electronic_Energy_ev	-47859.7541
PM7_Dipole_Debye	3.9857
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.987
PM7_LUMO_Energy_ev	-1.049
PM7_COSMO_Area_square_ang	500.42
PM7_COSMO_Volue_cubic_ang	587.46
PM7_Electron_Affinity_ev	1.049
PM7_Ionization_Energy_ev	8.987
PM7_Energy_Gap_ev	7.938
PM7_Global_Hardness_ev	3.969
PM7_Global_Softness_ev	0.25195263290501385
PM7_Chemical_Potential_ev	-5.018
PM7_Electronigativity_ev	5.018
PM7_Back_Donation_Energy_ev	-0.99225
PM7_Electrophilicity_ev	3.172124464600655
OPENEYE_Name	4-hydroxy-7-[2-[2-[3-[2-(4-methoxyphenyl)ethoxy]propylsulfonyl]ethylamino]ethyl]-3~{H}-1,3-benzothiazol-2-one
SMILES	c1cc(ccc1CCOCCCS(=O)(=O)CCNCCc2ccc(c3c2sc(=O)[nH]3)O)OC
Canonical_SMILES	COc1ccc(cc1)CCOCCCS(=O)(=O)CCNCCc1ccc(c2c1sc(=O)[nH]2)O
InChI	1/C23H30N2O6S2/c1-30-19-6-3-17(4-7-19)10-14-31-13-2-15-33(28,29)16-12-24-11-9-18-5-8-20(26)21-22(18)32-23(27)25-21/h3-8,24,26H,2,9-16H2,1H3,(H,25,27)/f/h25H
InChI_3D	1S/C23H30N2O6S2/c1-30-19-6-3-17(4-7-19)10-14-31-13-2-15-33(28,29)16-12-24-11-9-18-5-8-20(26)21-22(18)32-23(27)25-21/h3-8,24,26H,2,9-16H2,1H3,(H,25,27)
AuxInfo	1/1/N:14,17,1,2,3,4,5,6,16,15,18,19,21,20,22,23,7,8,10,11,9,12,13,25,24,28,29,26,27,30,31,32,33/E:(3,4)(6,7)(28,29)/F:m/E:m/CRV:33.6/rA:63nCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s2;d3;s1d2;s3;;s4d5;s6d9;d8s9;;;s7;s8;;s16;;s15;s17;s17;s19;s9s13;s18s19;;;s11;d13;s10s14;s20s21;s12s13;s22s23d26d27;s1;s2;s3;s4;s5;s6;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s28;/rC:-8.6569,9.0113,0;-7.7894,10.5138,0;0,1.0058,0;-9.5274,9.5139,0;-8.6599,11.0164,0;;-7.7923,9.5138,0;.868,1.5138,0;1.736,-.0012,0;-9.5333,10.519,0;.868,-.4978,0;1.736,1.0058,0;3.2858,.5023,0;-11.2654,10.519,0;-6.9262,9.0138,0;.868,2.5138,0;-3.4621,7.0138,0;.868,3.5138,0;.002,5.0138,0;-6.0602,8.5138,0;-4.3282,7.5138,0;-2.5961,6.5138,0;-.864,5.5138,0;2.6938,-.3125,0;.868,4.5138,0;-1.2301,6.8798,0;-2.2301,5.1478,0;.8675,-1.4978,0;4.2858,.5024,0;-10.3993,11.019,0;-5.1942,8.0138,0;2.6938,1.3169,0;-1.7301,6.0138,0;-8.6561,8.5113,0;-7.356,10.7632,0;-.4337,1.2545,0;-9.9597,9.2626,0;-8.6584,11.5164,0;-.4327,-.2506,0;-11.0154,10.086,0;-11.5154,10.952,0;-11.6984,10.269,0;-6.6762,9.4468,0;-7.1762,8.5808,0;.368,2.5138,0;1.368,2.5138,0;-3.2121,7.4468,0;-3.7121,6.5808,0;.368,3.5138,0;1.368,3.5138,0;.252,5.4468,0;-.248,4.5808,0;-5.8102,8.9468,0;-6.3102,8.0808,0;-4.5782,7.0808,0;-4.0782,7.9468,0;-2.3461,6.9468,0;-2.8461,6.0808,0;-1.114,5.0808,0;-.614,5.9468,0;2.8483,-.788,0;1.301,4.7638,0;1.3004,-1.748,0;
Duplicates	CHEMBL111649_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111649_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111649_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111649_t1.sdf