CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105285 (5486)

Formula C₂₃H₂₂N₂O₅S

MW 438.5

InChIKey SAWPXBQLDGPJLO-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 56

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 7

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 4.18

logP 4.6259

PSA 84.53

MR 123.391

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -100.61806

PM7_Total_Energy_ev -5145.9319

PM7_Electronic_Energy_ev -46302.83179

PM7_Dipole_Debye 2.94799

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.4

PM7_LUMO_Energy_ev -0.78

PM7_COSMO_Area_square_ang 395.25

PM7_COSMO_Volue_cubic_ang 508.28

PM7_Electron_Affinity_ev 0.78

PM7_Ionization_Energy_ev 9.4

PM7_Energy_Gap_ev 8.62

PM7_Global_Hardness_ev 4.31

PM7_Global_Softness_ev 0.23201856148491878

PM7_Chemical_Potential_ev -5.09

PM7_Electronigativity_ev 5.09

PM7_Back_Donation_Energy_ev -1.0775

PM7_Electrophilicity_ev 3.005580046403712

OPENEYE_Name (1~{R})-1,3-bis(benzyloxymethyl)-2,2-dioxo-2$l^{6},1,3-benzothiadiazin-4-one

SMILES c1ccc(cc1)COCN2c3ccccc3C(=O)N(S2(=O)=O)COCc4ccccc4

Canonical_SMILES O=C1c2ccccc2N(S(=O)(=O)N1COCc1ccccc1)COCc1ccccc1

InChI 1/C23H22N2O5S/c26-23-21-13-7-8-14-22(21)24(17-29-15-19-9-3-1-4-10-19)31(27,28)25(23)18-30-16-20-11-5-2-6-12-20/h1-14H,15-18H2

InChI_3D 1S/C23H22N2O5S/c26-23-21-13-7-8-14-22(21)24(17-29-15-19-9-3-1-4-10-19)31(27,28)25(23)18-30-16-20-11-5-2-6-12-20/h1-14H,15-18H2

AuxInfo 1/0/N:1,2,4,5,6,7,3,8,10,11,12,13,9,14,20,21,22,23,16,17,15,18,19,24,25,26,27,28,29,30,31/E:(3,4)(5,6)(9,10)(11,12)(27,28)/CRV:31.6/rA:53cCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOSHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;s2;d3;s3;s4;d5;s6;d7;s8;d9;d10s11;d12s13;d14s15;s15;s16;s17;;;s18s22;s19s23;d19;;;s20s22;s21s23;s24s25d27d28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s20;s20;s21;s21;s22;s22;s23;s23;/rC:2.6044,8.2713,0;9.3217,-3.3995,0;;3.472,7.7739,0;1.737,7.7737,0;8.4558,-3.8997,0;9.3273,-2.3994,0;0,1.0057,0;.868,-.4978,0;3.4721,6.7687,0;1.7371,6.7685,0;7.5866,-3.3947,0;8.4581,-1.8945,0;.868,1.5138,0;1.736,-.0012,0;2.6047,6.2609,0;7.5834,-2.3896,0;1.7374,1.0057,0;2.6026,-.5032,0;2.6048,5.2609,0;6.7187,-1.8873,0;2.605,3.2609,0;4.9893,-.8827,0;2.6052,1.5109,0;3.4761,-.0036,0;2.5998,-1.5032,0;3.8219,1.9422,0;4.4619,.8278,0;2.6049,4.2609,0;5.854,-1.385,0;3.4774,1.0034,0;2.6044,8.7713,0;9.7541,-3.6506,0;-.4327,-.2506,0;3.9046,8.0246,0;1.3043,8.0243,0;8.4552,-4.3997,0;9.7613,-2.1512,0;-.4338,1.2544,0;.8677,-.9978,0;3.9059,6.52,0;1.3034,6.5197,0;7.1537,-3.6449,0;8.4609,-1.3945,0;.8678,2.0138,0;3.1048,5.261,0;2.1048,5.2608,0;6.4675,-2.3196,0;6.9698,-1.4549,0;2.105,3.2608,0;3.105,3.261,0;5.2405,-.4503,0;4.7381,-1.315,0;

Duplicates CHEMBL105285

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105285.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105285.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105285.sdf

Formula	C₂₃H₂₂N₂O₅S
MW	438.5
InChIKey	SAWPXBQLDGPJLO-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	56
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	7
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	4.18
logP	4.6259
PSA	84.53
MR	123.391
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-100.61806
PM7_Total_Energy_ev	-5145.9319
PM7_Electronic_Energy_ev	-46302.83179
PM7_Dipole_Debye	2.94799
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.4
PM7_LUMO_Energy_ev	-0.78
PM7_COSMO_Area_square_ang	395.25
PM7_COSMO_Volue_cubic_ang	508.28
PM7_Electron_Affinity_ev	0.78
PM7_Ionization_Energy_ev	9.4
PM7_Energy_Gap_ev	8.62
PM7_Global_Hardness_ev	4.31
PM7_Global_Softness_ev	0.23201856148491878
PM7_Chemical_Potential_ev	-5.09
PM7_Electronigativity_ev	5.09
PM7_Back_Donation_Energy_ev	-1.0775
PM7_Electrophilicity_ev	3.005580046403712
OPENEYE_Name	(1~{R})-1,3-bis(benzyloxymethyl)-2,2-dioxo-2$l^{6},1,3-benzothiadiazin-4-one
SMILES	c1ccc(cc1)COCN2c3ccccc3C(=O)N(S2(=O)=O)COCc4ccccc4
Canonical_SMILES	O=C1c2ccccc2N(S(=O)(=O)N1COCc1ccccc1)COCc1ccccc1
InChI	1/C23H22N2O5S/c26-23-21-13-7-8-14-22(21)24(17-29-15-19-9-3-1-4-10-19)31(27,28)25(23)18-30-16-20-11-5-2-6-12-20/h1-14H,15-18H2
InChI_3D	1S/C23H22N2O5S/c26-23-21-13-7-8-14-22(21)24(17-29-15-19-9-3-1-4-10-19)31(27,28)25(23)18-30-16-20-11-5-2-6-12-20/h1-14H,15-18H2
AuxInfo	1/0/N:1,2,4,5,6,7,3,8,10,11,12,13,9,14,20,21,22,23,16,17,15,18,19,24,25,26,27,28,29,30,31/E:(3,4)(5,6)(9,10)(11,12)(27,28)/CRV:31.6/rA:53cCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOSHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;s2;d3;s3;s4;d5;s6;d7;s8;d9;d10s11;d12s13;d14s15;s15;s16;s17;;;s18s22;s19s23;d19;;;s20s22;s21s23;s24s25d27d28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s20;s20;s21;s21;s22;s22;s23;s23;/rC:2.6044,8.2713,0;9.3217,-3.3995,0;;3.472,7.7739,0;1.737,7.7737,0;8.4558,-3.8997,0;9.3273,-2.3994,0;0,1.0057,0;.868,-.4978,0;3.4721,6.7687,0;1.7371,6.7685,0;7.5866,-3.3947,0;8.4581,-1.8945,0;.868,1.5138,0;1.736,-.0012,0;2.6047,6.2609,0;7.5834,-2.3896,0;1.7374,1.0057,0;2.6026,-.5032,0;2.6048,5.2609,0;6.7187,-1.8873,0;2.605,3.2609,0;4.9893,-.8827,0;2.6052,1.5109,0;3.4761,-.0036,0;2.5998,-1.5032,0;3.8219,1.9422,0;4.4619,.8278,0;2.6049,4.2609,0;5.854,-1.385,0;3.4774,1.0034,0;2.6044,8.7713,0;9.7541,-3.6506,0;-.4327,-.2506,0;3.9046,8.0246,0;1.3043,8.0243,0;8.4552,-4.3997,0;9.7613,-2.1512,0;-.4338,1.2544,0;.8677,-.9978,0;3.9059,6.52,0;1.3034,6.5197,0;7.1537,-3.6449,0;8.4609,-1.3945,0;.8678,2.0138,0;3.1048,5.261,0;2.1048,5.2608,0;6.4675,-2.3196,0;6.9698,-1.4549,0;2.105,3.2608,0;3.105,3.261,0;5.2405,-.4503,0;4.7381,-1.315,0;
Duplicates	CHEMBL105285
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105285.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105285.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105250-0000105499/CHEMBL105285.sdf