CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111100 (12050)

Formula C₂₂H₂₀N₂O₃S

MW 392.47

InChIKey QYVHSWGIIUZZPR-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 51

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.05

logP 4.7202

PSA 66.07

MR 116.414

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -37.33089

PM7_Total_Energy_ev -4406.5297

PM7_Electronic_Energy_ev -37614.84217

PM7_Dipole_Debye 3.47266

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.575

PM7_LUMO_Energy_ev -0.882

PM7_COSMO_Area_square_ang 369.34

PM7_COSMO_Volue_cubic_ang 456.61

PM7_Electron_Affinity_ev 0.882

PM7_Ionization_Energy_ev 9.575

PM7_Energy_Gap_ev 8.693

PM7_Global_Hardness_ev 4.3465

PM7_Global_Softness_ev 0.2300701714022777

PM7_Chemical_Potential_ev -5.2285

PM7_Electronigativity_ev 5.2285

PM7_Back_Donation_Energy_ev -1.086625

PM7_Electrophilicity_ev 3.1447385540089727

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

SMILES c1ccc(cc1)CCN2c3ccccc3C(=O)N(S2(=O)=O)Cc4ccccc4

Canonical_SMILES O=C1c2ccccc2N(S(=O)(=O)N1Cc1ccccc1)CCc1ccccc1

InChI 1/C22H20N2O3S/c25-22-20-13-7-8-14-21(20)23(16-15-18-9-3-1-4-10-18)28(26,27)24(22)17-19-11-5-2-6-12-19/h1-14H,15-17H2

InChI_3D 1S/C22H20N2O3S/c25-22-20-13-7-8-14-21(20)23(16-15-18-9-3-1-4-10-18)28(26,27)24(22)17-19-11-5-2-6-12-19/h1-14H,15-17H2

AuxInfo 1/0/N:1,2,4,5,6,7,3,8,10,11,12,13,9,14,20,22,21,16,17,15,18,19,23,24,25,26,27,28/E:(3,4)(5,6)(9,10)(11,12)(26,27)/CRV:28.6/rA:48cCCCCCCCCCCCCCCCCCCCCCCNNOOOSHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;s2;d3;s3;s4;d5;s6;d7;s8;d9;d10s11;d12s13;d14s15;s15;s16;s17;s20;s18s22;s19s21;d19;;;s23s24d26d27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s20;s20;s21;s21;s22;s22;/rC:2.6046,7.2713,0;7.5923,-2.3948,0;;3.4721,6.7739,0;1.7371,6.7737,0;6.7264,-2.895,0;7.5979,-1.3948,0;0,1.0057,0;.868,-.4978,0;3.4722,5.7687,0;1.7372,5.7685,0;5.8572,-2.3901,0;6.7287,-.8899,0;.868,1.5138,0;1.736,-.0012,0;2.6048,5.2609,0;5.854,-1.385,0;1.7374,1.0057,0;2.6026,-.5032,0;2.6049,4.2609,0;4.9893,-.8827,0;2.605,3.2609,0;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;2.6045,7.7713,0;8.0247,-2.646,0;-.4327,-.2506,0;3.9047,7.0246,0;1.3044,7.0243,0;6.7258,-3.395,0;8.032,-1.1466,0;-.4338,1.2544,0;.8677,-.9978,0;3.906,5.52,0;1.3035,5.5197,0;5.4243,-2.6402,0;6.7316,-.3899,0;.8678,2.0138,0;3.1049,4.261,0;2.1049,4.2608,0;4.7381,-1.315,0;5.2405,-.4503,0;3.105,3.261,0;2.105,3.2608,0;

Duplicates CHEMBL111100

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111100.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111100.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111100.sdf

Formula	C₂₂H₂₀N₂O₃S
MW	392.47
InChIKey	QYVHSWGIIUZZPR-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	51
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.05
logP	4.7202
PSA	66.07
MR	116.414
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-37.33089
PM7_Total_Energy_ev	-4406.5297
PM7_Electronic_Energy_ev	-37614.84217
PM7_Dipole_Debye	3.47266
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.575
PM7_LUMO_Energy_ev	-0.882
PM7_COSMO_Area_square_ang	369.34
PM7_COSMO_Volue_cubic_ang	456.61
PM7_Electron_Affinity_ev	0.882
PM7_Ionization_Energy_ev	9.575
PM7_Energy_Gap_ev	8.693
PM7_Global_Hardness_ev	4.3465
PM7_Global_Softness_ev	0.2300701714022777
PM7_Chemical_Potential_ev	-5.2285
PM7_Electronigativity_ev	5.2285
PM7_Back_Donation_Energy_ev	-1.086625
PM7_Electrophilicity_ev	3.1447385540089727
OPENEYE_Name	(1~{R})-3-benzyl-2,2-dioxo-1-(2-phenylethyl)-2$l^{6},1,3-benzothiadiazin-4-one
SMILES	c1ccc(cc1)CCN2c3ccccc3C(=O)N(S2(=O)=O)Cc4ccccc4
Canonical_SMILES	O=C1c2ccccc2N(S(=O)(=O)N1Cc1ccccc1)CCc1ccccc1
InChI	1/C22H20N2O3S/c25-22-20-13-7-8-14-21(20)23(16-15-18-9-3-1-4-10-18)28(26,27)24(22)17-19-11-5-2-6-12-19/h1-14H,15-17H2
InChI_3D	1S/C22H20N2O3S/c25-22-20-13-7-8-14-21(20)23(16-15-18-9-3-1-4-10-18)28(26,27)24(22)17-19-11-5-2-6-12-19/h1-14H,15-17H2
AuxInfo	1/0/N:1,2,4,5,6,7,3,8,10,11,12,13,9,14,20,22,21,16,17,15,18,19,23,24,25,26,27,28/E:(3,4)(5,6)(9,10)(11,12)(26,27)/CRV:28.6/rA:48cCCCCCCCCCCCCCCCCCCCCCCNNOOOSHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;s2;d3;s3;s4;d5;s6;d7;s8;d9;d10s11;d12s13;d14s15;s15;s16;s17;s20;s18s22;s19s21;d19;;;s23s24d26d27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s20;s20;s21;s21;s22;s22;/rC:2.6046,7.2713,0;7.5923,-2.3948,0;;3.4721,6.7739,0;1.7371,6.7737,0;6.7264,-2.895,0;7.5979,-1.3948,0;0,1.0057,0;.868,-.4978,0;3.4722,5.7687,0;1.7372,5.7685,0;5.8572,-2.3901,0;6.7287,-.8899,0;.868,1.5138,0;1.736,-.0012,0;2.6048,5.2609,0;5.854,-1.385,0;1.7374,1.0057,0;2.6026,-.5032,0;2.6049,4.2609,0;4.9893,-.8827,0;2.605,3.2609,0;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;2.6045,7.7713,0;8.0247,-2.646,0;-.4327,-.2506,0;3.9047,7.0246,0;1.3044,7.0243,0;6.7258,-3.395,0;8.032,-1.1466,0;-.4338,1.2544,0;.8677,-.9978,0;3.906,5.52,0;1.3035,5.5197,0;5.4243,-2.6402,0;6.7316,-.3899,0;.8678,2.0138,0;3.1049,4.261,0;2.1049,4.2608,0;4.7381,-1.315,0;5.2405,-.4503,0;3.105,3.261,0;2.105,3.2608,0;
Duplicates	CHEMBL111100
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111100.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111100.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111100.sdf