CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197705 (2540606)

Formula C₁₆H₁₄N₄O₃S₂

MW 374.43

InChIKey DRUHHEOIABNVGE-GPQMBLKYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 42

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 1.72

logP 4.3041

PSA 128.02

MR 104.033

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -30.99335

PM7_Total_Energy_ev -4138.00318

PM7_Electronic_Energy_ev -31550.76377

PM7_Dipole_Debye 1.39898

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.762

PM7_LUMO_Energy_ev -1.537

PM7_COSMO_Area_square_ang 332.29

PM7_COSMO_Volue_cubic_ang 397.26

PM7_Electron_Affinity_ev 1.537

PM7_Ionization_Energy_ev 8.762

PM7_Energy_Gap_ev 7.225

PM7_Global_Hardness_ev 3.6125

PM7_Global_Softness_ev 0.2768166089965398

PM7_Chemical_Potential_ev -5.1495

PM7_Electronigativity_ev 5.1495

PM7_Back_Donation_Energy_ev -0.903125

PM7_Electrophilicity_ev 3.670221487889273

OPENEYE_Name ~{N}-(3-methyl-2-oxo-1,4-dihydroquinazolin-6-yl)-1,3-benzothiazole-6-sulfonamide

SMILES c1cc(cc2c1ncs2)S(=O)(=O)Nc3ccc4c(c3)CN(C(=O)N4)C

Canonical_SMILES O=C1Nc2ccc(cc2CN1C)NS(=O)(=O)c1ccc2c(c1)scn2

InChI 1/C16H14N4O3S2/c1-20-8-10-6-11(2-4-13(10)18-16(20)21)19-25(22,23)12-3-5-14-15(7-12)24-9-17-14/h2-7,9,19H,8H2,1H3,(H,18,21)/f/h18H

InChI_3D 1S/C16H14N4O3S2/c1-20-8-10-6-11(2-4-13(10)18-16(20)21)19-25(22,23)12-3-5-14-15(7-12)24-9-17-14/h2-7,9,19H,8H2,1H3,(H,18,21)

AuxInfo 1/1/N:16,3,4,2,1,5,6,15,7,8,11,13,10,9,12,14,17,18,20,19,21,22,23,24,25/E:(22,23)/F:m/E:m/CRV:25.6/rA:39nCCCCCCCCCCCCCCCCNNNNOOOSSHHHHHHHHHHHHHH/rB:;d2;d1;;;;s5;s1;s2d8;s3d5;s6d9;s4d6;;s8;;d7s9;s10s14;s14s15s16;s11;d14;;;s7s12;s13s20d22d23;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s16;s16;s18;s20;/rC:-2.3817,-4.3794,0;.8679,1.5135,0;0,1.0056,0;-2.3831,-3.3788,0;.8679,-.4977,0;-.6381,-3.3762,0;-.3091,-5.9763,0;1.7371,0,0;-1.5184,-4.8841,0;1.7358,1.0056,0;;-.6456,-4.3819,0;-1.5113,-2.8772,0;3.4735,1.0079,0;2.6038,-.4989,0;4.3408,-.4978,0;-1.3106,-5.8696,0;2.6012,1.5123,0;3.4748,.0023,0;-1.5143,-.8772,0;4.3394,1.5082,0;-2.5128,-1.8787,0;-.5128,-1.8758,0;.1017,-5.057,0;-1.5128,-1.8772,0;-2.8152,-4.6286,0;.8679,2.0135,0;-.4337,1.2543,0;-2.8161,-3.1288,0;.8677,-.9977,0;-.2048,-3.1269,0;-.0597,-6.4097,0;2.925,-.8821,0;2.2826,-.882,0;4.5908,-.0648,0;4.0908,-.9308,0;4.7738,-.7478,0;2.5998,2.0123,0;-1.9476,-.6279,0;

Duplicates CHEMBL5197705

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197705.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197705.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197705.sdf

Formula	C₁₆H₁₄N₄O₃S₂
MW	374.43
InChIKey	DRUHHEOIABNVGE-GPQMBLKYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	42
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	1.72
logP	4.3041
PSA	128.02
MR	104.033
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-30.99335
PM7_Total_Energy_ev	-4138.00318
PM7_Electronic_Energy_ev	-31550.76377
PM7_Dipole_Debye	1.39898
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.762
PM7_LUMO_Energy_ev	-1.537
PM7_COSMO_Area_square_ang	332.29
PM7_COSMO_Volue_cubic_ang	397.26
PM7_Electron_Affinity_ev	1.537
PM7_Ionization_Energy_ev	8.762
PM7_Energy_Gap_ev	7.225
PM7_Global_Hardness_ev	3.6125
PM7_Global_Softness_ev	0.2768166089965398
PM7_Chemical_Potential_ev	-5.1495
PM7_Electronigativity_ev	5.1495
PM7_Back_Donation_Energy_ev	-0.903125
PM7_Electrophilicity_ev	3.670221487889273
OPENEYE_Name	~{N}-(3-methyl-2-oxo-1,4-dihydroquinazolin-6-yl)-1,3-benzothiazole-6-sulfonamide
SMILES	c1cc(cc2c1ncs2)S(=O)(=O)Nc3ccc4c(c3)CN(C(=O)N4)C
Canonical_SMILES	O=C1Nc2ccc(cc2CN1C)NS(=O)(=O)c1ccc2c(c1)scn2
InChI	1/C16H14N4O3S2/c1-20-8-10-6-11(2-4-13(10)18-16(20)21)19-25(22,23)12-3-5-14-15(7-12)24-9-17-14/h2-7,9,19H,8H2,1H3,(H,18,21)/f/h18H
InChI_3D	1S/C16H14N4O3S2/c1-20-8-10-6-11(2-4-13(10)18-16(20)21)19-25(22,23)12-3-5-14-15(7-12)24-9-17-14/h2-7,9,19H,8H2,1H3,(H,18,21)
AuxInfo	1/1/N:16,3,4,2,1,5,6,15,7,8,11,13,10,9,12,14,17,18,20,19,21,22,23,24,25/E:(22,23)/F:m/E:m/CRV:25.6/rA:39nCCCCCCCCCCCCCCCCNNNNOOOSSHHHHHHHHHHHHHH/rB:;d2;d1;;;;s5;s1;s2d8;s3d5;s6d9;s4d6;;s8;;d7s9;s10s14;s14s15s16;s11;d14;;;s7s12;s13s20d22d23;s1;s2;s3;s4;s5;s6;s7;s15;s15;s16;s16;s16;s18;s20;/rC:-2.3817,-4.3794,0;.8679,1.5135,0;0,1.0056,0;-2.3831,-3.3788,0;.8679,-.4977,0;-.6381,-3.3762,0;-.3091,-5.9763,0;1.7371,0,0;-1.5184,-4.8841,0;1.7358,1.0056,0;;-.6456,-4.3819,0;-1.5113,-2.8772,0;3.4735,1.0079,0;2.6038,-.4989,0;4.3408,-.4978,0;-1.3106,-5.8696,0;2.6012,1.5123,0;3.4748,.0023,0;-1.5143,-.8772,0;4.3394,1.5082,0;-2.5128,-1.8787,0;-.5128,-1.8758,0;.1017,-5.057,0;-1.5128,-1.8772,0;-2.8152,-4.6286,0;.8679,2.0135,0;-.4337,1.2543,0;-2.8161,-3.1288,0;.8677,-.9977,0;-.2048,-3.1269,0;-.0597,-6.4097,0;2.925,-.8821,0;2.2826,-.882,0;4.5908,-.0648,0;4.0908,-.9308,0;4.7738,-.7478,0;2.5998,2.0123,0;-1.9476,-.6279,0;
Duplicates	CHEMBL5197705
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197705.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197705.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197705.sdf