CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110267_p0 (11097)

Formula C₂₂H₂₇N₃O₆S₂

MW 493.59

InChIKey UBXJBCACOWBVRK-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 63

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 9

HB_Donor 0

HB_Acceptor 5

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 1.94

logP 3.9024

PSA 121.06

MR 134.044

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -166.49273

PM7_Total_Energy_ev -5749.58226

PM7_Electronic_Energy_ev -50780.33454

PM7_Dipole_Debye 6.25753

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.972

PM7_LUMO_Energy_ev -1.308

PM7_COSMO_Area_square_ang 464.59

PM7_COSMO_Volue_cubic_ang 549.03

PM7_Electron_Affinity_ev 1.308

PM7_Ionization_Energy_ev 8.972

PM7_Energy_Gap_ev 7.664

PM7_Global_Hardness_ev 3.832

PM7_Global_Softness_ev 0.2609603340292276

PM7_Chemical_Potential_ev -5.14

PM7_Electronigativity_ev 5.14

PM7_Back_Donation_Energy_ev -0.958

PM7_Electrophilicity_ev 3.44723382045929

OPENEYE_Name 4-isopropyl-2-[[3-(4-methylpiperazin-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)N4CCN(CC4)C)C(C)C

Canonical_SMILES CN1CCN(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

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

AuxInfo 1/0/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)/CRV:32.6,33.6/rA:60nCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:0,1.0058,0;7.2897,-1.2289,0;;6.7859,-.3651,0;.868,1.5137,0;6.7884,-2.1002,0;5.2846,-1.235,0;1.736,-.0013,0;.868,-.4979,0;5.7858,-.3637,0;1.736,1.0058,0;5.7833,-2.1076,0;2.6938,-.3126,0;3.2798,-4.7197,0;4.7834,-5.5849,0;3.781,-3.8485,0;5.2847,-4.7137,0;-.1326,-1.4973,0;.8669,-2.4979,0;3.2848,-6.4504,0;4.2858,.5023,0;.8674,-1.4979,0;3.2858,.5022,0;3.7835,-5.5836,0;4.7859,-3.8412,0;3.0028,-1.2637,0;2.2871,2.2304,0;3.5598,1.8168,0;6.1514,-3.4731,0;4.4178,-2.4757,0;5.2858,.5023,0;2.6938,1.3168,0;5.2846,-2.9744,0;-.4337,1.2545,0;7.7897,-1.2274,0;-.4327,-.2506,0;7.0352,.0683,0;.868,2.0137,0;7.0404,-2.5321,0;4.7846,-1.2342,0;2.8978,-5.0424,0;2.896,-4.3993,0;5.2534,-5.7556,0;4.6965,-6.0772,0;3.3106,-3.6791,0;3.8652,-3.3557,0;5.6685,-4.3932,0;5.6676,-5.0352,0;-.1328,-1.9973,0;-.1323,-.9973,0;-.6326,-1.4971,0;1.3669,-2.4982,0;.3669,-2.4976,0;.8666,-2.9979,0;3.7181,-6.6997,0;2.8514,-6.201,0;3.0354,-6.8838,0;4.2858,1.0023,0;4.2858,.0023,0;1.3674,-1.4982,0;

Duplicates CHEMBL110267_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110267_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110267_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110267_p0.sdf

Formula	C₂₂H₂₇N₃O₆S₂
MW	493.59
InChIKey	UBXJBCACOWBVRK-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	63
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	9
HB_Donor	0
HB_Acceptor	5
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	1.94
logP	3.9024
PSA	121.06
MR	134.044
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-166.49273
PM7_Total_Energy_ev	-5749.58226
PM7_Electronic_Energy_ev	-50780.33454
PM7_Dipole_Debye	6.25753
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.972
PM7_LUMO_Energy_ev	-1.308
PM7_COSMO_Area_square_ang	464.59
PM7_COSMO_Volue_cubic_ang	549.03
PM7_Electron_Affinity_ev	1.308
PM7_Ionization_Energy_ev	8.972
PM7_Energy_Gap_ev	7.664
PM7_Global_Hardness_ev	3.832
PM7_Global_Softness_ev	0.2609603340292276
PM7_Chemical_Potential_ev	-5.14
PM7_Electronigativity_ev	5.14
PM7_Back_Donation_Energy_ev	-0.958
PM7_Electrophilicity_ev	3.44723382045929
OPENEYE_Name	4-isopropyl-2-[[3-(4-methylpiperazin-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)N4CCN(CC4)C)C(C)C
Canonical_SMILES	CN1CCN(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
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
AuxInfo	1/0/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)/CRV:32.6,33.6/rA:60nCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:0,1.0058,0;7.2897,-1.2289,0;;6.7859,-.3651,0;.868,1.5137,0;6.7884,-2.1002,0;5.2846,-1.235,0;1.736,-.0013,0;.868,-.4979,0;5.7858,-.3637,0;1.736,1.0058,0;5.7833,-2.1076,0;2.6938,-.3126,0;3.2798,-4.7197,0;4.7834,-5.5849,0;3.781,-3.8485,0;5.2847,-4.7137,0;-.1326,-1.4973,0;.8669,-2.4979,0;3.2848,-6.4504,0;4.2858,.5023,0;.8674,-1.4979,0;3.2858,.5022,0;3.7835,-5.5836,0;4.7859,-3.8412,0;3.0028,-1.2637,0;2.2871,2.2304,0;3.5598,1.8168,0;6.1514,-3.4731,0;4.4178,-2.4757,0;5.2858,.5023,0;2.6938,1.3168,0;5.2846,-2.9744,0;-.4337,1.2545,0;7.7897,-1.2274,0;-.4327,-.2506,0;7.0352,.0683,0;.868,2.0137,0;7.0404,-2.5321,0;4.7846,-1.2342,0;2.8978,-5.0424,0;2.896,-4.3993,0;5.2534,-5.7556,0;4.6965,-6.0772,0;3.3106,-3.6791,0;3.8652,-3.3557,0;5.6685,-4.3932,0;5.6676,-5.0352,0;-.1328,-1.9973,0;-.1323,-.9973,0;-.6326,-1.4971,0;1.3669,-2.4982,0;.3669,-2.4976,0;.8666,-2.9979,0;3.7181,-6.6997,0;2.8514,-6.201,0;3.0354,-6.8838,0;4.2858,1.0023,0;4.2858,.0023,0;1.3674,-1.4982,0;
Duplicates	CHEMBL110267_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110267_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110267_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110267_p0.sdf