CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109835 (10595)

Formula C₂₂H₁₇N₃O₃S

MW 403.45

InChIKey VXILSZMOXKJFRU-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 49

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 0

HB_Acceptor 4

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.73

logP 4.54938

PSA 89.86

MR 116.322

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 1.51729

PM7_Total_Energy_ev -4551.41664

PM7_Electronic_Energy_ev -38533.53053

PM7_Dipole_Debye 6.31298

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.891

PM7_LUMO_Energy_ev -1.19

PM7_COSMO_Area_square_ang 376.59

PM7_COSMO_Volue_cubic_ang 463.83

PM7_Electron_Affinity_ev 1.19

PM7_Ionization_Energy_ev 9.891

PM7_Energy_Gap_ev 8.701

PM7_Global_Hardness_ev 4.3505

PM7_Global_Softness_ev 0.22985863693828296

PM7_Chemical_Potential_ev -5.5405

PM7_Electronigativity_ev 5.5405

PM7_Back_Donation_Energy_ev -1.087625

PM7_Electrophilicity_ev 3.528001407884151

OPENEYE_Name 4-[[(1~{R})-3-benzyl-2,2,4-trioxo-2$l^{6},1,3-benzothiadiazin-1-yl]methyl]benzonitrile

SMILES C(#N)c1ccc(cc1)CN2c3ccccc3C(=O)N(S2(=O)=O)Cc4ccccc4

Canonical_SMILES N#Cc1ccc(cc1)CN1c2ccccc2C(=O)N(S1(=O)=O)Cc1ccccc1

InChI 1/C22H17N3O3S/c23-14-17-10-12-19(13-11-17)15-24-21-9-5-4-8-20(21)22(26)25(29(24,27)28)16-18-6-2-1-3-7-18/h1-13H,15-16H2

InChI_3D 1S/C22H17N3O3S/c23-14-17-10-12-19(13-11-17)15-24-21-9-5-4-8-20(21)22(26)25(29(24,27)28)16-18-6-2-1-3-7-18/h1-13H,15-16H2

AuxInfo 1/0/N:2,4,5,3,6,10,11,9,14,7,8,12,13,1,21,22,15,17,18,16,19,20,23,24,25,26,27,28,29/E:(2,3)(6,7)(10,11)(12,13)(27,28)/CRV:29.6/rA:46cCCCCCCCCCCCCCCCCCCCCCCNNNOOOSHHHHHHHHHHHHHHHHH/rB:;;d2;s2;d3;;;s3;s4;d5;d7;s8;s6;s1s7d8;d9;d10s11;s12d13;d14s16;s16;s18;s17;t1;s19s21;s20s22;d20;;;s24s25d27d28;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s21;s21;s22;s22;/rC:2.6046,7.2713,0;7.5923,-2.3948,0;;6.7264,-2.895,0;7.5979,-1.3948,0;0,1.0057,0;3.4722,5.7739,0;1.7372,5.7737,0;.868,-.4978,0;5.8572,-2.3901,0;6.7287,-.8899,0;3.4723,4.7687,0;1.7373,4.7685,0;.868,1.5138,0;2.6047,6.2713,0;1.736,-.0012,0;5.854,-1.385,0;2.6049,4.2609,0;1.7374,1.0057,0;2.6026,-.5032,0;2.605,3.2609,0;4.9893,-.8827,0;2.6044,8.2713,0;2.6052,1.5109,0;3.4761,-.0036,0;2.5998,-1.5032,0;3.8219,1.9422,0;4.4619,.8278,0;3.4774,1.0034,0;8.0247,-2.646,0;-.4327,-.2506,0;6.7258,-3.395,0;8.032,-1.1466,0;-.4338,1.2544,0;3.9048,6.0246,0;1.3045,6.0243,0;.8677,-.9978,0;5.4243,-2.6402,0;6.7316,-.3899,0;3.9061,4.52,0;1.3036,4.5197,0;.8678,2.0138,0;3.105,3.261,0;2.105,3.2608,0;4.7381,-1.315,0;5.2405,-.4503,0;

Duplicates CHEMBL109835

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109835.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109835.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109835.sdf

Formula	C₂₂H₁₇N₃O₃S
MW	403.45
InChIKey	VXILSZMOXKJFRU-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	49
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	0
HB_Acceptor	4
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.73
logP	4.54938
PSA	89.86
MR	116.322
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	1.51729
PM7_Total_Energy_ev	-4551.41664
PM7_Electronic_Energy_ev	-38533.53053
PM7_Dipole_Debye	6.31298
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.891
PM7_LUMO_Energy_ev	-1.19
PM7_COSMO_Area_square_ang	376.59
PM7_COSMO_Volue_cubic_ang	463.83
PM7_Electron_Affinity_ev	1.19
PM7_Ionization_Energy_ev	9.891
PM7_Energy_Gap_ev	8.701
PM7_Global_Hardness_ev	4.3505
PM7_Global_Softness_ev	0.22985863693828296
PM7_Chemical_Potential_ev	-5.5405
PM7_Electronigativity_ev	5.5405
PM7_Back_Donation_Energy_ev	-1.087625
PM7_Electrophilicity_ev	3.528001407884151
OPENEYE_Name	4-[[(1~{R})-3-benzyl-2,2,4-trioxo-2$l^{6},1,3-benzothiadiazin-1-yl]methyl]benzonitrile
SMILES	C(#N)c1ccc(cc1)CN2c3ccccc3C(=O)N(S2(=O)=O)Cc4ccccc4
Canonical_SMILES	N#Cc1ccc(cc1)CN1c2ccccc2C(=O)N(S1(=O)=O)Cc1ccccc1
InChI	1/C22H17N3O3S/c23-14-17-10-12-19(13-11-17)15-24-21-9-5-4-8-20(21)22(26)25(29(24,27)28)16-18-6-2-1-3-7-18/h1-13H,15-16H2
InChI_3D	1S/C22H17N3O3S/c23-14-17-10-12-19(13-11-17)15-24-21-9-5-4-8-20(21)22(26)25(29(24,27)28)16-18-6-2-1-3-7-18/h1-13H,15-16H2
AuxInfo	1/0/N:2,4,5,3,6,10,11,9,14,7,8,12,13,1,21,22,15,17,18,16,19,20,23,24,25,26,27,28,29/E:(2,3)(6,7)(10,11)(12,13)(27,28)/CRV:29.6/rA:46cCCCCCCCCCCCCCCCCCCCCCCNNNOOOSHHHHHHHHHHHHHHHHH/rB:;;d2;s2;d3;;;s3;s4;d5;d7;s8;s6;s1s7d8;d9;d10s11;s12d13;d14s16;s16;s18;s17;t1;s19s21;s20s22;d20;;;s24s25d27d28;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s21;s21;s22;s22;/rC:2.6046,7.2713,0;7.5923,-2.3948,0;;6.7264,-2.895,0;7.5979,-1.3948,0;0,1.0057,0;3.4722,5.7739,0;1.7372,5.7737,0;.868,-.4978,0;5.8572,-2.3901,0;6.7287,-.8899,0;3.4723,4.7687,0;1.7373,4.7685,0;.868,1.5138,0;2.6047,6.2713,0;1.736,-.0012,0;5.854,-1.385,0;2.6049,4.2609,0;1.7374,1.0057,0;2.6026,-.5032,0;2.605,3.2609,0;4.9893,-.8827,0;2.6044,8.2713,0;2.6052,1.5109,0;3.4761,-.0036,0;2.5998,-1.5032,0;3.8219,1.9422,0;4.4619,.8278,0;3.4774,1.0034,0;8.0247,-2.646,0;-.4327,-.2506,0;6.7258,-3.395,0;8.032,-1.1466,0;-.4338,1.2544,0;3.9048,6.0246,0;1.3045,6.0243,0;.8677,-.9978,0;5.4243,-2.6402,0;6.7316,-.3899,0;3.9061,4.52,0;1.3036,4.5197,0;.8678,2.0138,0;3.105,3.261,0;2.105,3.2608,0;4.7381,-1.315,0;5.2405,-.4503,0;
Duplicates	CHEMBL109835
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109835.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109835.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109835.sdf