CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195968 (2538717)

Formula C₂₇H₁₉N₃O₆S

MW 513.52

InChIKey LVKFKUSHWUCWDP-VJSLDGLSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 37

Number_Rings 5

Number_Bonds 60

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 9

HB_Donor 1

HB_Acceptor 5

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 3.76

logP 4.0235

PSA 144.1

MR 142.487

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -110.88405

PM7_Total_Energy_ev -6078.95157

PM7_Electronic_Energy_ev -52580.95327

PM7_Dipole_Debye 0.87309

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.168

PM7_LUMO_Energy_ev -1.282

PM7_COSMO_Area_square_ang 479.6

PM7_COSMO_Volue_cubic_ang 566.8

PM7_Electron_Affinity_ev 1.282

PM7_Ionization_Energy_ev 9.168

PM7_Energy_Gap_ev 7.886

PM7_Global_Hardness_ev 3.943

PM7_Global_Softness_ev 0.253613999492772

PM7_Chemical_Potential_ev -5.225

PM7_Electronigativity_ev 5.225

PM7_Back_Donation_Energy_ev -0.98575

PM7_Electrophilicity_ev 3.4619103474511794

OPENEYE_Name 2-[(5~{E})-2,4-dioxo-5-[[4-[(4-oxo-3-phenyl-quinazolin-2-yl)methoxy]phenyl]methylene]thiazolidin-3-yl]acetic acid

SMILES c1ccc(cc1)n2c(=O)c3ccccc3nc2COc4ccc(cc4)C=C5C(=O)N(C(=O)S5)CC(=O)O

Canonical_SMILES OC(=O)CN1C(=O)S/C(=C/c2ccc(cc2)OCc2nc3ccccc3c(=O)n2c2ccccc2)/C1=O

InChI 1/C27H19N3O6S/c31-24(32)15-29-26(34)22(37-27(29)35)14-17-10-12-19(13-11-17)36-16-23-28-21-9-5-4-8-20(21)25(33)30(23)18-6-2-1-3-7-18/h1-14H,15-16H2,(H,31,32)/f/h31H

InChI_3D 1S/C27H19N3O6S/c31-24(32)15-29-26(34)22(37-27(29)35)14-17-10-12-19(13-11-17)36-16-23-28-21-9-5-4-8-20(21)25(33)30(23)18-6-2-1-3-7-18/h1-14H,15-16H2,(H,31,32)/b22-14+

AuxInfo 1/1/N:1,4,5,2,3,10,11,6,9,7,8,12,13,24,27,26,15,17,18,14,16,20,22,25,19,21,23,28,30,29,34,35,31,32,33,36,37/E:(2,3)(6,7)(10,11)(12,13)(31,32)/F:1,4,5,2,3,10,11,6,9,7,8,12,13,24,27,26,15,17,18,14,16,20,22,25,19,21,23,28,30,29,35,34,31,32,33,36,37/E:(2,3)(6,7)(10,11)(12,13)/rA:56nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOSHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;;;s3;s4;d5;d7;s8;d6;s7d8;d9s14;d10s11;s12d13;s14;;s20;;;s15w20;;s22;s25;s16d22;s17s19s22;s21s23s27;d19;d21;d23;d25;s25;s18s26;s20s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s24;s26;s26;s27;s27;s35;/rC:6.7313,-1.8781,0;;0,1.0056,0;5.8666,-2.3806,0;6.7342,-.8781,0;.8679,-.4977,0;4.337,4.5211,0;6.072,4.5216,0;.8679,1.5135,0;4.9961,-1.8779,0;5.8637,-.3755,0;4.3373,3.5159,0;6.0723,3.5164,0;1.7371,0,0;5.2043,5.0188,0;1.7358,1.0056,0;4.9903,-.8728,0;5.2049,3.0084,0;2.6038,-.4989,0;6.0699,6.5191,0;6.1711,7.514,0;3.4735,1.0079,0;7.6538,6.857,0;5.204,6.0188,0;7.9605,9.5515,0;4.3394,1.5082,0;7.5555,8.6372,0;2.6012,1.5123,0;3.4748,.0023,0;7.1504,7.7229,0;2.6037,-1.4989,0;5.4266,8.1816,0;8.6486,6.7544,0;7.3713,10.3594,0;8.9549,9.6578,0;5.2052,2.0084,0;6.9825,6.1098,0;7.1643,-2.1282,0;-.4326,-.2506,0;-.4337,1.2543,0;5.8673,-2.8806,0;7.1676,-.6288,0;.8677,-.9977,0;3.9042,4.7716,0;6.5045,4.7724,0;.8679,2.0135,0;4.5638,-2.1292,0;5.8653,.1245,0;3.9036,3.267,0;6.5061,3.2678,0;4.7709,6.2687,0;4.5895,1.0752,0;4.0892,1.9411,0;7.0983,8.8397,0;8.0126,8.4347,0;9.1574,10.115,0;

Duplicates CHEMBL5195968

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195968.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195968.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195968.sdf

Formula	C₂₇H₁₉N₃O₆S
MW	513.52
InChIKey	LVKFKUSHWUCWDP-VJSLDGLSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	37
Number_Rings	5
Number_Bonds	60
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	9
HB_Donor	1
HB_Acceptor	5
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	3.76
logP	4.0235
PSA	144.1
MR	142.487
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-110.88405
PM7_Total_Energy_ev	-6078.95157
PM7_Electronic_Energy_ev	-52580.95327
PM7_Dipole_Debye	0.87309
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.168
PM7_LUMO_Energy_ev	-1.282
PM7_COSMO_Area_square_ang	479.6
PM7_COSMO_Volue_cubic_ang	566.8
PM7_Electron_Affinity_ev	1.282
PM7_Ionization_Energy_ev	9.168
PM7_Energy_Gap_ev	7.886
PM7_Global_Hardness_ev	3.943
PM7_Global_Softness_ev	0.253613999492772
PM7_Chemical_Potential_ev	-5.225
PM7_Electronigativity_ev	5.225
PM7_Back_Donation_Energy_ev	-0.98575
PM7_Electrophilicity_ev	3.4619103474511794
OPENEYE_Name	2-[(5~{E})-2,4-dioxo-5-[[4-[(4-oxo-3-phenyl-quinazolin-2-yl)methoxy]phenyl]methylene]thiazolidin-3-yl]acetic acid
SMILES	c1ccc(cc1)n2c(=O)c3ccccc3nc2COc4ccc(cc4)C=C5C(=O)N(C(=O)S5)CC(=O)O
Canonical_SMILES	OC(=O)CN1C(=O)S/C(=C/c2ccc(cc2)OCc2nc3ccccc3c(=O)n2c2ccccc2)/C1=O
InChI	1/C27H19N3O6S/c31-24(32)15-29-26(34)22(37-27(29)35)14-17-10-12-19(13-11-17)36-16-23-28-21-9-5-4-8-20(21)25(33)30(23)18-6-2-1-3-7-18/h1-14H,15-16H2,(H,31,32)/f/h31H
InChI_3D	1S/C27H19N3O6S/c31-24(32)15-29-26(34)22(37-27(29)35)14-17-10-12-19(13-11-17)36-16-23-28-21-9-5-4-8-20(21)25(33)30(23)18-6-2-1-3-7-18/h1-14H,15-16H2,(H,31,32)/b22-14+
AuxInfo	1/1/N:1,4,5,2,3,10,11,6,9,7,8,12,13,24,27,26,15,17,18,14,16,20,22,25,19,21,23,28,30,29,34,35,31,32,33,36,37/E:(2,3)(6,7)(10,11)(12,13)(31,32)/F:1,4,5,2,3,10,11,6,9,7,8,12,13,24,27,26,15,17,18,14,16,20,22,25,19,21,23,28,30,29,35,34,31,32,33,36,37/E:(2,3)(6,7)(10,11)(12,13)/rA:56nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOSHHHHHHHHHHHHHHHHHHH/rB:;d2;d1;s1;s2;;;s3;s4;d5;d7;s8;d6;s7d8;d9s14;d10s11;s12d13;s14;;s20;;;s15w20;;s22;s25;s16d22;s17s19s22;s21s23s27;d19;d21;d23;d25;s25;s18s26;s20s23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s24;s26;s26;s27;s27;s35;/rC:6.7313,-1.8781,0;;0,1.0056,0;5.8666,-2.3806,0;6.7342,-.8781,0;.8679,-.4977,0;4.337,4.5211,0;6.072,4.5216,0;.8679,1.5135,0;4.9961,-1.8779,0;5.8637,-.3755,0;4.3373,3.5159,0;6.0723,3.5164,0;1.7371,0,0;5.2043,5.0188,0;1.7358,1.0056,0;4.9903,-.8728,0;5.2049,3.0084,0;2.6038,-.4989,0;6.0699,6.5191,0;6.1711,7.514,0;3.4735,1.0079,0;7.6538,6.857,0;5.204,6.0188,0;7.9605,9.5515,0;4.3394,1.5082,0;7.5555,8.6372,0;2.6012,1.5123,0;3.4748,.0023,0;7.1504,7.7229,0;2.6037,-1.4989,0;5.4266,8.1816,0;8.6486,6.7544,0;7.3713,10.3594,0;8.9549,9.6578,0;5.2052,2.0084,0;6.9825,6.1098,0;7.1643,-2.1282,0;-.4326,-.2506,0;-.4337,1.2543,0;5.8673,-2.8806,0;7.1676,-.6288,0;.8677,-.9977,0;3.9042,4.7716,0;6.5045,4.7724,0;.8679,2.0135,0;4.5638,-2.1292,0;5.8653,.1245,0;3.9036,3.267,0;6.5061,3.2678,0;4.7709,6.2687,0;4.5895,1.0752,0;4.0892,1.9411,0;7.0983,8.8397,0;8.0126,8.4347,0;9.1574,10.115,0;
Duplicates	CHEMBL5195968
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195968.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195968.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195968.sdf