CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107864 (8417)

Formula C₂₂H₁₈N₂O₄S

MW 406.46

InChIKey AILKHTAQGWNFNC-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 50

Rotat_Bonds 5

Unbranched_Chain 1

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 3.53

logP 4.3604

PSA 83.14

MR 116.835

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -60.5986

PM7_Total_Energy_ev -4674.30098

PM7_Electronic_Energy_ev -40423.74329

PM7_Dipole_Debye 5.11226

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.757

PM7_LUMO_Energy_ev -1.03

PM7_COSMO_Area_square_ang 359.41

PM7_COSMO_Volue_cubic_ang 464.95

PM7_Electron_Affinity_ev 1.03

PM7_Ionization_Energy_ev 9.757

PM7_Energy_Gap_ev 8.727

PM7_Global_Hardness_ev 4.3635

PM7_Global_Softness_ev 0.22917382834880257

PM7_Chemical_Potential_ev -5.3935

PM7_Electronigativity_ev 5.3935

PM7_Back_Donation_Energy_ev -1.090875

PM7_Electrophilicity_ev 3.333315257247622

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

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

Canonical_SMILES O=C(c1ccccc1)CN1c2ccccc2C(=O)N(S1(=O)=O)Cc1ccccc1

InChI 1/C22H18N2O4S/c25-21(18-11-5-2-6-12-18)16-23-20-14-8-7-13-19(20)22(26)24(29(23,27)28)15-17-9-3-1-4-10-17/h1-14H,15-16H2

InChI_3D 1S/C22H18N2O4S/c25-21(18-11-5-2-6-12-18)16-23-20-14-8-7-13-19(20)22(26)24(29(23,27)28)15-17-9-3-1-4-10-17/h1-14H,15-16H2

AuxInfo 1/0/N:2,1,6,7,4,5,3,8,12,13,10,11,9,14,21,22,17,16,15,18,20,19,23,24,26,25,27,28,29/E:(3,4)(5,6)(9,10)(11,12)(27,28)/CRV:29.6/rA:47cCCCCCCCCCCCCCCCCCCCCCCNNOOOOSHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;s2;d3;s3;s4;d5;s6;d7;s8;d9;d10s11;d12s13;d14s15;s15;s16;s17;s20;s18s22;s19s21;d19;d20;;;s23s24d27d28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s21;s21;s22;s22;/rC:5.2118,5.7664,0;7.5923,-2.3948,0;;5.2148,4.7664,0;4.3472,6.2688,0;6.7264,-2.895,0;7.5979,-1.3948,0;0,1.0057,0;.868,-.4978,0;4.3444,4.2637,0;3.4767,5.7661,0;5.8572,-2.3901,0;6.7287,-.8899,0;.868,1.5138,0;1.736,-.0012,0;3.4709,4.761,0;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;1.7388,4.7608,0;3.8219,1.9422,0;4.4619,.8278,0;3.4774,1.0034,0;5.6448,6.0164,0;8.0247,-2.646,0;-.4327,-.2506,0;5.6482,4.517,0;4.3478,6.7688,0;6.7258,-3.395,0;8.032,-1.1466,0;-.4338,1.2544,0;.8677,-.9978,0;4.3459,3.7637,0;3.0444,6.0174,0;5.4243,-2.6402,0;6.7316,-.3899,0;.8678,2.0138,0;4.7381,-1.315,0;5.2405,-.4503,0;3.105,3.261,0;2.105,3.2608,0;

Duplicates CHEMBL107864

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107864.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107864.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107864.sdf

Formula	C₂₂H₁₈N₂O₄S
MW	406.46
InChIKey	AILKHTAQGWNFNC-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	50
Rotat_Bonds	5
Unbranched_Chain	1
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	3.53
logP	4.3604
PSA	83.14
MR	116.835
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-60.5986
PM7_Total_Energy_ev	-4674.30098
PM7_Electronic_Energy_ev	-40423.74329
PM7_Dipole_Debye	5.11226
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.757
PM7_LUMO_Energy_ev	-1.03
PM7_COSMO_Area_square_ang	359.41
PM7_COSMO_Volue_cubic_ang	464.95
PM7_Electron_Affinity_ev	1.03
PM7_Ionization_Energy_ev	9.757
PM7_Energy_Gap_ev	8.727
PM7_Global_Hardness_ev	4.3635
PM7_Global_Softness_ev	0.22917382834880257
PM7_Chemical_Potential_ev	-5.3935
PM7_Electronigativity_ev	5.3935
PM7_Back_Donation_Energy_ev	-1.090875
PM7_Electrophilicity_ev	3.333315257247622
OPENEYE_Name	(1~{S})-3-benzyl-2,2-dioxo-1-phenacyl-2$l^{6},1,3-benzothiadiazin-4-one
SMILES	c1ccc(cc1)C(=O)CN2c3ccccc3C(=O)N(S2(=O)=O)Cc4ccccc4
Canonical_SMILES	O=C(c1ccccc1)CN1c2ccccc2C(=O)N(S1(=O)=O)Cc1ccccc1
InChI	1/C22H18N2O4S/c25-21(18-11-5-2-6-12-18)16-23-20-14-8-7-13-19(20)22(26)24(29(23,27)28)15-17-9-3-1-4-10-17/h1-14H,15-16H2
InChI_3D	1S/C22H18N2O4S/c25-21(18-11-5-2-6-12-18)16-23-20-14-8-7-13-19(20)22(26)24(29(23,27)28)15-17-9-3-1-4-10-17/h1-14H,15-16H2
AuxInfo	1/0/N:2,1,6,7,4,5,3,8,12,13,10,11,9,14,21,22,17,16,15,18,20,19,23,24,26,25,27,28,29/E:(3,4)(5,6)(9,10)(11,12)(27,28)/CRV:29.6/rA:47cCCCCCCCCCCCCCCCCCCCCCCNNOOOOSHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;s2;d3;s3;s4;d5;s6;d7;s8;d9;d10s11;d12s13;d14s15;s15;s16;s17;s20;s18s22;s19s21;d19;d20;;;s23s24d27d28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s21;s21;s22;s22;/rC:5.2118,5.7664,0;7.5923,-2.3948,0;;5.2148,4.7664,0;4.3472,6.2688,0;6.7264,-2.895,0;7.5979,-1.3948,0;0,1.0057,0;.868,-.4978,0;4.3444,4.2637,0;3.4767,5.7661,0;5.8572,-2.3901,0;6.7287,-.8899,0;.868,1.5138,0;1.736,-.0012,0;3.4709,4.761,0;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;1.7388,4.7608,0;3.8219,1.9422,0;4.4619,.8278,0;3.4774,1.0034,0;5.6448,6.0164,0;8.0247,-2.646,0;-.4327,-.2506,0;5.6482,4.517,0;4.3478,6.7688,0;6.7258,-3.395,0;8.032,-1.1466,0;-.4338,1.2544,0;.8677,-.9978,0;4.3459,3.7637,0;3.0444,6.0174,0;5.4243,-2.6402,0;6.7316,-.3899,0;.8678,2.0138,0;4.7381,-1.315,0;5.2405,-.4503,0;3.105,3.261,0;2.105,3.2608,0;
Duplicates	CHEMBL107864
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107864.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107864.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107864.sdf