CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5193186 (2535660)

Formula C₂₇H₂₈N₄O₆S₂

MW 568.66

InChIKey QMCHOYKMLMEEJL-OZPCLNHUNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 67

Number_Heavy_Atoms 39

Number_Rings 4

Number_Bonds 70

Rotat_Bonds 12

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 10

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 2.91

logP 4.8843

PSA 176.29

MR 149.361

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -149.51226

PM7_Total_Energy_ev -6563.65166

PM7_Electronic_Energy_ev -66412.05875

PM7_Dipole_Debye 7.32581

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.627

PM7_LUMO_Energy_ev -1.324

PM7_COSMO_Area_square_ang 473.2

PM7_COSMO_Volue_cubic_ang 658.58

PM7_Electron_Affinity_ev 1.324

PM7_Ionization_Energy_ev 8.627

PM7_Energy_Gap_ev 7.303

PM7_Global_Hardness_ev 3.6515

PM7_Global_Softness_ev 0.2738600575106121

PM7_Chemical_Potential_ev -4.9755

PM7_Electronigativity_ev 4.9755

PM7_Back_Donation_Energy_ev -0.912875

PM7_Electrophilicity_ev 3.3897850540873615

OPENEYE_Name ~{N}-[(3,4-dimethoxyphenyl)methyl]-2-[4-oxo-3-[2-(4-sulfamoylphenyl)ethyl]quinazolin-2-yl]sulfanyl-acetamide

SMILES c1ccc2c(c1)c(=O)n(c(n2)SCC(=O)NCc3ccc(c(c3)OC)OC)CCc4ccc(cc4)S(=O)(=O)N

Canonical_SMILES COc1cc(CNC(=O)CSc2nc3ccccc3c(=O)n2CCc2ccc(cc2)S(=O)(=O)N)ccc1OC

InChI 1/C27H28N4O6S2/c1-36-23-12-9-19(15-24(23)37-2)16-29-25(32)17-38-27-30-22-6-4-3-5-21(22)26(33)31(27)14-13-18-7-10-20(11-8-18)39(28,34)35/h3-12,15H,13-14,16-17H2,1-2H3,(H,29,32)(H2,28,34,35)/f/h29H,28H2

InChI_3D 1S/C27H28N4O6S2/c1-36-23-12-9-19(15-24(23)37-2)16-29-25(32)17-38-27-30-22-6-4-3-5-21(22)26(33)31(27)14-13-18-7-10-20(11-8-18)39(28,34)35/h3-12,15H,13-14,16-17H2,1-2H3,(H,29,32)(H2,28,34,35)

AuxInfo 1/1/N:22,23,1,2,3,7,5,6,4,9,10,8,24,27,11,25,26,13,14,18,12,15,16,17,21,19,20,30,31,28,29,33,32,34,35,36,37,38,39/E:(7,8)(10,11)(34,35)/F:m/E:m/CRV:39.6/rA:67nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;s2;d4;d5;s6;;d3;s5d6;s4d11;d7s12;s8;s11d16;s9d10;s12;;;;;s13;s14;s21;s24;s15d20;s19s20s27;;s21s25;d19;d21;;;s16s22;s17s23;s20s26;s18s30d34d35;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s30;s30;s31;/rC:;0,1.0056,0;.8679,-.4977,0;4.3371,6.5094,0;6.0698,-2.4979,0;6.9374,-.9954,0;.8679,1.5135,0;4.3411,7.5095,0;6.9403,-3.0006,0;7.8079,-1.4981,0;2.602,6.5115,0;1.7371,0,0;6.0728,-1.4979,0;3.4719,6.0079,0;1.7358,1.0056,0;3.4712,8.0131,0;2.5972,7.5166,0;7.8137,-2.5032,0;2.6038,-.4989,0;3.4735,1.0079,0;4.3387,3.5082,0;4.3433,9.5095,0;1.7329,9.0176,0;5.2068,-.9978,0;3.4723,5.0079,0;4.3391,2.5082,0;4.3408,-.4978,0;2.6012,1.5123,0;3.4748,.0023,0;9.5457,-3.5034,0;3.4726,4.0079,0;2.6037,-1.4989,0;5.2046,4.0084,0;8.1797,-3.8693,0;9.1798,-2.1373,0;3.4753,9.013,0;1.7317,8.0176,0;4.3394,1.5082,0;8.6797,-3.0033,0;-.4326,-.2506,0;-.4337,1.2543,0;.8677,-.9977,0;4.7698,6.2589,0;5.6364,-2.7473,0;6.9367,-.4954,0;.8679,2.0135,0;4.7748,7.7583,0;6.9388,-3.5006,0;8.2402,-1.2469,0;2.1694,6.2607,0;4.5916,9.0755,0;4.0951,9.9435,0;4.7774,9.7577,0;2.2329,9.017,0;1.2329,9.0182,0;1.7334,9.5176,0;4.9567,-1.4308,0;5.4568,-.5648,0;3.9723,5.0081,0;2.9723,5.0077,0;4.8391,2.5083,0;3.8391,2.508,0;4.0908,-.9308,0;4.5908,-.0648,0;9.5457,-4.0034,0;9.9788,-3.2534,0;3.0396,3.7578,0;

Duplicates CHEMBL5193186

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193186.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193186.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193186.sdf

Formula	C₂₇H₂₈N₄O₆S₂
MW	568.66
InChIKey	QMCHOYKMLMEEJL-OZPCLNHUNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	67
Number_Heavy_Atoms	39
Number_Rings	4
Number_Bonds	70
Rotat_Bonds	12
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	10
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	2.91
logP	4.8843
PSA	176.29
MR	149.361
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-149.51226
PM7_Total_Energy_ev	-6563.65166
PM7_Electronic_Energy_ev	-66412.05875
PM7_Dipole_Debye	7.32581
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.627
PM7_LUMO_Energy_ev	-1.324
PM7_COSMO_Area_square_ang	473.2
PM7_COSMO_Volue_cubic_ang	658.58
PM7_Electron_Affinity_ev	1.324
PM7_Ionization_Energy_ev	8.627
PM7_Energy_Gap_ev	7.303
PM7_Global_Hardness_ev	3.6515
PM7_Global_Softness_ev	0.2738600575106121
PM7_Chemical_Potential_ev	-4.9755
PM7_Electronigativity_ev	4.9755
PM7_Back_Donation_Energy_ev	-0.912875
PM7_Electrophilicity_ev	3.3897850540873615
OPENEYE_Name	~{N}-[(3,4-dimethoxyphenyl)methyl]-2-[4-oxo-3-[2-(4-sulfamoylphenyl)ethyl]quinazolin-2-yl]sulfanyl-acetamide
SMILES	c1ccc2c(c1)c(=O)n(c(n2)SCC(=O)NCc3ccc(c(c3)OC)OC)CCc4ccc(cc4)S(=O)(=O)N
Canonical_SMILES	COc1cc(CNC(=O)CSc2nc3ccccc3c(=O)n2CCc2ccc(cc2)S(=O)(=O)N)ccc1OC
InChI	1/C27H28N4O6S2/c1-36-23-12-9-19(15-24(23)37-2)16-29-25(32)17-38-27-30-22-6-4-3-5-21(22)26(33)31(27)14-13-18-7-10-20(11-8-18)39(28,34)35/h3-12,15H,13-14,16-17H2,1-2H3,(H,29,32)(H2,28,34,35)/f/h29H,28H2
InChI_3D	1S/C27H28N4O6S2/c1-36-23-12-9-19(15-24(23)37-2)16-29-25(32)17-38-27-30-22-6-4-3-5-21(22)26(33)31(27)14-13-18-7-10-20(11-8-18)39(28,34)35/h3-12,15H,13-14,16-17H2,1-2H3,(H,29,32)(H2,28,34,35)
AuxInfo	1/1/N:22,23,1,2,3,7,5,6,4,9,10,8,24,27,11,25,26,13,14,18,12,15,16,17,21,19,20,30,31,28,29,33,32,34,35,36,37,38,39/E:(7,8)(10,11)(34,35)/F:m/E:m/CRV:39.6/rA:67nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOSSHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;s2;d4;d5;s6;;d3;s5d6;s4d11;d7s12;s8;s11d16;s9d10;s12;;;;;s13;s14;s21;s24;s15d20;s19s20s27;;s21s25;d19;d21;;;s16s22;s17s23;s20s26;s18s30d34d35;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s30;s30;s31;/rC:;0,1.0056,0;.8679,-.4977,0;4.3371,6.5094,0;6.0698,-2.4979,0;6.9374,-.9954,0;.8679,1.5135,0;4.3411,7.5095,0;6.9403,-3.0006,0;7.8079,-1.4981,0;2.602,6.5115,0;1.7371,0,0;6.0728,-1.4979,0;3.4719,6.0079,0;1.7358,1.0056,0;3.4712,8.0131,0;2.5972,7.5166,0;7.8137,-2.5032,0;2.6038,-.4989,0;3.4735,1.0079,0;4.3387,3.5082,0;4.3433,9.5095,0;1.7329,9.0176,0;5.2068,-.9978,0;3.4723,5.0079,0;4.3391,2.5082,0;4.3408,-.4978,0;2.6012,1.5123,0;3.4748,.0023,0;9.5457,-3.5034,0;3.4726,4.0079,0;2.6037,-1.4989,0;5.2046,4.0084,0;8.1797,-3.8693,0;9.1798,-2.1373,0;3.4753,9.013,0;1.7317,8.0176,0;4.3394,1.5082,0;8.6797,-3.0033,0;-.4326,-.2506,0;-.4337,1.2543,0;.8677,-.9977,0;4.7698,6.2589,0;5.6364,-2.7473,0;6.9367,-.4954,0;.8679,2.0135,0;4.7748,7.7583,0;6.9388,-3.5006,0;8.2402,-1.2469,0;2.1694,6.2607,0;4.5916,9.0755,0;4.0951,9.9435,0;4.7774,9.7577,0;2.2329,9.017,0;1.2329,9.0182,0;1.7334,9.5176,0;4.9567,-1.4308,0;5.4568,-.5648,0;3.9723,5.0081,0;2.9723,5.0077,0;4.8391,2.5083,0;3.8391,2.508,0;4.0908,-.9308,0;4.5908,-.0648,0;9.5457,-4.0034,0;9.9788,-3.2534,0;3.0396,3.7578,0;
Duplicates	CHEMBL5193186
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193186.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193186.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005193000-0005193249/CHEMBL5193186.sdf