CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110267_p7 (11098)

Formula C₂₂H₂₈N₃O₆S₂

MW 494.6

InChIKey UBXJBCACOWBVRK-WILHIRTGNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 61

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 64

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 9

HB_Donor 1

HB_Acceptor 5

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 1.94

logP 4.1166

PSA 122.26

MR 135.006

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -32.95693

PM7_Total_Energy_ev -5757.02231

PM7_Electronic_Energy_ev -53589.42703

PM7_Dipole_Debye 19.15177

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.805

PM7_LUMO_Energy_ev -3.812

PM7_COSMO_Area_square_ang 447.59

PM7_COSMO_Volue_cubic_ang 553.99

PM7_Electron_Affinity_ev 3.812

PM7_Ionization_Energy_ev 11.805

PM7_Energy_Gap_ev 7.993

PM7_Global_Hardness_ev 3.9965

PM7_Global_Softness_ev 0.25021894157387714

PM7_Chemical_Potential_ev -7.8085

PM7_Electronigativity_ev 7.8085

PM7_Back_Donation_Energy_ev -0.999125

PM7_Electrophilicity_ev 7.628258757662955

OPENEYE_Name 4-isopropyl-2-[[3-(4-methylpiperazin-4-ium-1-yl)sulfonylphenoxy]methyl]-1,1-dioxo-1,2-benzothiazol-3-one

SMILES c1cc(c2c(c1)S(=O)(=O)N(C2=O)COc3cccc(c3)S(=O)(=O)N4CC[NH+](CC4)C)C(C)C

Canonical_SMILES C[NH+]1CCN(CC1)S(=O)(=O)c1cccc(c1)OCN1C(=O)c2c(S1(=O)=O)cccc2C(C)C

InChI 1/C22H27N3O6S2/c1-16(2)19-8-5-9-20-21(19)22(26)25(33(20,29)30)15-31-17-6-4-7-18(14-17)32(27,28)24-12-10-23(3)11-13-24/h4-9,14,16H,10-13,15H2,1-3H3/p+1/fC22H28N3O6S2/h23H/q+1

InChI_3D 1S/C22H27N3O6S2/c1-16(2)19-8-5-9-20-21(19)22(26)25(33(20,29)30)15-31-17-6-4-7-18(14-17)32(27,28)24-12-10-23(3)11-13-24/h4-9,14,16H,10-13,15H2,1-3H3/p+1

AuxInfo 1/1/N:18,19,20,2,1,4,6,3,5,14,15,16,17,7,21,22,10,12,9,11,8,13,24,25,23,26,29,30,27,28,31,33,32/E:(1,2)(10,11)(12,13)(27,28)(29,30)/F:m/E:m/CRV:32.6,33.6/rA:61nCCCCCCCCCCCCCCCCCCCCCCNN+NOOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;;;s3d8;s4d7;d5s8;d6s7;s8;;;s14;s15;;;;;s9s18s19;s13s21;s14s15s20;s16s17;d13;;;;;s10s21;s11s23d27d28;s12s25d29d30;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s24;/rC:0,1.0058,0;7.2895,2.2338,0;;6.7858,1.3699,0;.868,1.5137,0;6.7881,3.105,0;5.2844,2.2396,0;1.736,-.0013,0;.868,-.4979,0;5.7857,1.3684,0;1.736,1.0058,0;5.783,3.1123,0;2.6938,-.3126,0;4.7877,6.5809,0;3.2841,5.7155,0;5.289,5.7097,0;3.7854,4.8444,0;-.1326,-1.4973,0;.8669,-2.4979,0;4.0924,8.3105,0;4.2858,.5023,0;.8674,-1.4979,0;3.2858,.5022,0;3.7827,6.5881,0;4.7854,4.8458,0;3.0028,-1.2637,0;2.2871,2.2304,0;3.5598,1.8168,0;6.1509,4.4778,0;4.4175,3.4803,0;5.2858,.5023,0;2.6938,1.3168,0;5.2842,3.9791,0;-.4337,1.2545,0;7.7895,2.2324,0;-.4327,-.2506,0;7.0352,.9365,0;.868,2.0137,0;7.04,3.5369,0;4.7844,2.2388,0;5.2581,6.7503,0;4.7034,7.0737,0;2.9003,6.036,0;2.9012,5.3939,0;5.671,5.3871,0;5.6728,6.0302,0;3.3155,4.6736,0;3.8725,4.352,0;-.1328,-1.9973,0;-.1323,-.9973,0;-.6326,-1.4971,0;1.3669,-2.4982,0;.3669,-2.4976,0;.8666,-2.9979,0;4.5845,8.222,0;3.6002,8.3989,0;4.1808,8.8026,0;4.2858,1.0023,0;4.2858,.0023,0;1.3674,-1.4982,0;3.3128,6.7588,0;

Duplicates CHEMBL110267_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110267_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110267_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110267_p7.sdf

Formula	C₂₂H₂₈N₃O₆S₂
MW	494.6
InChIKey	UBXJBCACOWBVRK-WILHIRTGNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	61
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	64
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	9
HB_Donor	1
HB_Acceptor	5
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	1.94
logP	4.1166
PSA	122.26
MR	135.006
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-32.95693
PM7_Total_Energy_ev	-5757.02231
PM7_Electronic_Energy_ev	-53589.42703
PM7_Dipole_Debye	19.15177
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.805
PM7_LUMO_Energy_ev	-3.812
PM7_COSMO_Area_square_ang	447.59
PM7_COSMO_Volue_cubic_ang	553.99
PM7_Electron_Affinity_ev	3.812
PM7_Ionization_Energy_ev	11.805
PM7_Energy_Gap_ev	7.993
PM7_Global_Hardness_ev	3.9965
PM7_Global_Softness_ev	0.25021894157387714
PM7_Chemical_Potential_ev	-7.8085
PM7_Electronigativity_ev	7.8085
PM7_Back_Donation_Energy_ev	-0.999125
PM7_Electrophilicity_ev	7.628258757662955
OPENEYE_Name	4-isopropyl-2-[[3-(4-methylpiperazin-4-ium-1-yl)sulfonylphenoxy]methyl]-1,1-dioxo-1,2-benzothiazol-3-one
SMILES	c1cc(c2c(c1)S(=O)(=O)N(C2=O)COc3cccc(c3)S(=O)(=O)N4CC[NH+](CC4)C)C(C)C
Canonical_SMILES	C[NH+]1CCN(CC1)S(=O)(=O)c1cccc(c1)OCN1C(=O)c2c(S1(=O)=O)cccc2C(C)C
InChI	1/C22H27N3O6S2/c1-16(2)19-8-5-9-20-21(19)22(26)25(33(20,29)30)15-31-17-6-4-7-18(14-17)32(27,28)24-12-10-23(3)11-13-24/h4-9,14,16H,10-13,15H2,1-3H3/p+1/fC22H28N3O6S2/h23H/q+1
InChI_3D	1S/C22H27N3O6S2/c1-16(2)19-8-5-9-20-21(19)22(26)25(33(20,29)30)15-31-17-6-4-7-18(14-17)32(27,28)24-12-10-23(3)11-13-24/h4-9,14,16H,10-13,15H2,1-3H3/p+1
AuxInfo	1/1/N:18,19,20,2,1,4,6,3,5,14,15,16,17,7,21,22,10,12,9,11,8,13,24,25,23,26,29,30,27,28,31,33,32/E:(1,2)(10,11)(12,13)(27,28)(29,30)/F:m/E:m/CRV:32.6,33.6/rA:61nCCCCCCCCCCCCCCCCCCCCCCNN+NOOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;;;s3d8;s4d7;d5s8;d6s7;s8;;;s14;s15;;;;;s9s18s19;s13s21;s14s15s20;s16s17;d13;;;;;s10s21;s11s23d27d28;s12s25d29d30;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s22;s24;/rC:0,1.0058,0;7.2895,2.2338,0;;6.7858,1.3699,0;.868,1.5137,0;6.7881,3.105,0;5.2844,2.2396,0;1.736,-.0013,0;.868,-.4979,0;5.7857,1.3684,0;1.736,1.0058,0;5.783,3.1123,0;2.6938,-.3126,0;4.7877,6.5809,0;3.2841,5.7155,0;5.289,5.7097,0;3.7854,4.8444,0;-.1326,-1.4973,0;.8669,-2.4979,0;4.0924,8.3105,0;4.2858,.5023,0;.8674,-1.4979,0;3.2858,.5022,0;3.7827,6.5881,0;4.7854,4.8458,0;3.0028,-1.2637,0;2.2871,2.2304,0;3.5598,1.8168,0;6.1509,4.4778,0;4.4175,3.4803,0;5.2858,.5023,0;2.6938,1.3168,0;5.2842,3.9791,0;-.4337,1.2545,0;7.7895,2.2324,0;-.4327,-.2506,0;7.0352,.9365,0;.868,2.0137,0;7.04,3.5369,0;4.7844,2.2388,0;5.2581,6.7503,0;4.7034,7.0737,0;2.9003,6.036,0;2.9012,5.3939,0;5.671,5.3871,0;5.6728,6.0302,0;3.3155,4.6736,0;3.8725,4.352,0;-.1328,-1.9973,0;-.1323,-.9973,0;-.6326,-1.4971,0;1.3669,-2.4982,0;.3669,-2.4976,0;.8666,-2.9979,0;4.5845,8.222,0;3.6002,8.3989,0;4.1808,8.8026,0;4.2858,1.0023,0;4.2858,.0023,0;1.3674,-1.4982,0;3.3128,6.7588,0;
Duplicates	CHEMBL110267_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110267_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110267_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110267_p7.sdf