CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111007 (11928)

Formula C₂₂H₂₀N₂O₄S

MW 408.47

InChIKey CIKBVIMLBCWPCG-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 52

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.82

logP 4.6863

PSA 75.3

MR 118.099

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -67.95013

PM7_Total_Energy_ev -4701.34065

PM7_Electronic_Energy_ev -40191.82401

PM7_Dipole_Debye 4.26931

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.928

PM7_LUMO_Energy_ev -0.978

PM7_COSMO_Area_square_ang 381.64

PM7_COSMO_Volue_cubic_ang 467.38

PM7_Electron_Affinity_ev 0.978

PM7_Ionization_Energy_ev 8.928

PM7_Energy_Gap_ev 7.95

PM7_Global_Hardness_ev 3.975

PM7_Global_Softness_ev 0.25157232704402516

PM7_Chemical_Potential_ev -4.953

PM7_Electronigativity_ev 4.953

PM7_Back_Donation_Energy_ev -0.99375

PM7_Electrophilicity_ev 3.0858124528301887

OPENEYE_Name (1~{R})-3-benzyl-1-[(4-methoxyphenyl)methyl]-2,2-dioxo-2$l^{6},1,3-benzothiadiazin-4-one

SMILES c1ccc(cc1)CN2C(=O)c3ccccc3N(S2(=O)=O)Cc4ccc(cc4)OC

Canonical_SMILES COc1ccc(cc1)CN1c2ccccc2C(=O)N(S1(=O)=O)Cc1ccccc1

InChI 1/C22H20N2O4S/c1-28-19-13-11-18(12-14-19)15-23-21-10-6-5-9-20(21)22(25)24(29(23,26)27)16-17-7-3-2-4-8-17/h2-14H,15-16H2,1H3

InChI_3D 1S/C22H20N2O4S/c1-28-19-13-11-18(12-14-19)15-23-21-10-6-5-9-20(21)22(25)24(29(23,26)27)16-17-7-3-2-4-8-17/h2-14H,15-16H2,1H3

AuxInfo 1/0/N:20,1,3,4,2,5,7,8,6,11,9,10,12,13,21,22,15,16,18,14,17,19,23,24,25,26,27,28,29/E:(3,4)(7,8)(11,12)(13,14)(26,27)/CRV:29.6/rA:49cCCCCCCCCCCCCCCCCCCCCCCNNOOOOSHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;;;s5;d9;s10;d6;d7s8;s9d10;d11s14;s12d13;s14;;s16;s15;s17s21;s19s22;d19;;;s18s20;s23s24d26d27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s20;s20;s20;s21;s21;s22;s22;/rC:7.5923,-2.3948,0;;6.7264,-2.895,0;7.5979,-1.3948,0;0,1.0057,0;.868,-.4978,0;5.8572,-2.3901,0;6.7287,-.8899,0;1.7374,4.0083,0;3.4724,4.0085,0;.868,1.5138,0;1.7373,5.0135,0;3.4723,5.0137,0;1.736,-.0012,0;5.854,-1.385,0;2.605,3.5109,0;1.7374,1.0057,0;2.6048,5.5213,0;2.6026,-.5032,0;1.7386,7.0212,0;2.6051,2.5109,0;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;2.6046,6.5213,0;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;.8677,-.9978,0;5.4243,-2.6402,0;6.7316,-.3899,0;1.3048,3.7576,0;3.9051,3.7579,0;.8678,2.0138,0;1.3035,5.2622,0;3.906,5.2625,0;1.4886,6.5882,0;1.9885,7.4542,0;1.3055,7.2712,0;3.1051,2.511,0;2.1051,2.5108,0;4.7381,-1.315,0;5.2405,-.4503,0;

Duplicates CHEMBL111007

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111007.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111007.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111007.sdf

Formula	C₂₂H₂₀N₂O₄S
MW	408.47
InChIKey	CIKBVIMLBCWPCG-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	52
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.82
logP	4.6863
PSA	75.3
MR	118.099
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-67.95013
PM7_Total_Energy_ev	-4701.34065
PM7_Electronic_Energy_ev	-40191.82401
PM7_Dipole_Debye	4.26931
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.928
PM7_LUMO_Energy_ev	-0.978
PM7_COSMO_Area_square_ang	381.64
PM7_COSMO_Volue_cubic_ang	467.38
PM7_Electron_Affinity_ev	0.978
PM7_Ionization_Energy_ev	8.928
PM7_Energy_Gap_ev	7.95
PM7_Global_Hardness_ev	3.975
PM7_Global_Softness_ev	0.25157232704402516
PM7_Chemical_Potential_ev	-4.953
PM7_Electronigativity_ev	4.953
PM7_Back_Donation_Energy_ev	-0.99375
PM7_Electrophilicity_ev	3.0858124528301887
OPENEYE_Name	(1~{R})-3-benzyl-1-[(4-methoxyphenyl)methyl]-2,2-dioxo-2$l^{6},1,3-benzothiadiazin-4-one
SMILES	c1ccc(cc1)CN2C(=O)c3ccccc3N(S2(=O)=O)Cc4ccc(cc4)OC
Canonical_SMILES	COc1ccc(cc1)CN1c2ccccc2C(=O)N(S1(=O)=O)Cc1ccccc1
InChI	1/C22H20N2O4S/c1-28-19-13-11-18(12-14-19)15-23-21-10-6-5-9-20(21)22(25)24(29(23,26)27)16-17-7-3-2-4-8-17/h2-14H,15-16H2,1H3
InChI_3D	1S/C22H20N2O4S/c1-28-19-13-11-18(12-14-19)15-23-21-10-6-5-9-20(21)22(25)24(29(23,26)27)16-17-7-3-2-4-8-17/h2-14H,15-16H2,1H3
AuxInfo	1/0/N:20,1,3,4,2,5,7,8,6,11,9,10,12,13,21,22,15,16,18,14,17,19,23,24,25,26,27,28,29/E:(3,4)(7,8)(11,12)(13,14)(26,27)/CRV:29.6/rA:49cCCCCCCCCCCCCCCCCCCCCCCNNOOOOSHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;;;s5;d9;s10;d6;d7s8;s9d10;d11s14;s12d13;s14;;s16;s15;s17s21;s19s22;d19;;;s18s20;s23s24d26d27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s20;s20;s20;s21;s21;s22;s22;/rC:7.5923,-2.3948,0;;6.7264,-2.895,0;7.5979,-1.3948,0;0,1.0057,0;.868,-.4978,0;5.8572,-2.3901,0;6.7287,-.8899,0;1.7374,4.0083,0;3.4724,4.0085,0;.868,1.5138,0;1.7373,5.0135,0;3.4723,5.0137,0;1.736,-.0012,0;5.854,-1.385,0;2.605,3.5109,0;1.7374,1.0057,0;2.6048,5.5213,0;2.6026,-.5032,0;1.7386,7.0212,0;2.6051,2.5109,0;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;2.6046,6.5213,0;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;.8677,-.9978,0;5.4243,-2.6402,0;6.7316,-.3899,0;1.3048,3.7576,0;3.9051,3.7579,0;.8678,2.0138,0;1.3035,5.2622,0;3.906,5.2625,0;1.4886,6.5882,0;1.9885,7.4542,0;1.3055,7.2712,0;3.1051,2.511,0;2.1051,2.5108,0;4.7381,-1.315,0;5.2405,-.4503,0;
Duplicates	CHEMBL111007
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111007.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111007.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111007.sdf