CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191726_p7 (2534061)

Formula C₃₀H₃₂N₃O₄S

MW 530.66

InChIKey UNVAFNAEHKZUNY-FIOSLLIHNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 70

Number_Heavy_Atoms 38

Number_Rings 5

Number_Bonds 74

Rotat_Bonds 10

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 7

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 1

XLogP3 0

XLogP 4.42

logP 6.2367

PSA 125.33

MR 157.071

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 92.7103

PM7_Total_Energy_ev -6025.31829

PM7_Electronic_Energy_ev -61391.32875

PM7_Dipole_Debye 14.37318

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.184

PM7_LUMO_Energy_ev -3.796

PM7_COSMO_Area_square_ang 495.21

PM7_COSMO_Volue_cubic_ang 651.27

PM7_Electron_Affinity_ev 3.796

PM7_Ionization_Energy_ev 11.184

PM7_Energy_Gap_ev 7.388

PM7_Global_Hardness_ev 3.694

PM7_Global_Softness_ev 0.2707092582566324

PM7_Chemical_Potential_ev -7.49

PM7_Electronigativity_ev 7.49

PM7_Back_Donation_Energy_ev -0.9235

PM7_Electrophilicity_ev 7.593408229561451

OPENEYE_Name 5-[2,4-dihydroxy-5-(p-tolyl)phenyl]-~{N}-ethyl-4-[4-(thiomorpholin-4-ium-4-ylmethyl)phenyl]isoxazole-3-carboxamide

SMILES c1cc(ccc1c2cc(c(cc2O)O)c3c(c(no3)C(=O)NCC)c4ccc(cc4)C[NH+]5CCSCC5)C

Canonical_SMILES CCNC(=O)c1noc(c1c1ccc(cc1)C[NH+]1CCSCC1)c1cc(c2ccc(cc2)C)c(cc1O)O

InChI 1/C30H31N3O4S/c1-3-31-30(36)28-27(22-10-6-20(7-11-22)18-33-12-14-38-15-13-33)29(37-32-28)24-16-23(25(34)17-26(24)35)21-8-4-19(2)5-9-21/h4-11,16-17,34-35H,3,12-15,18H2,1-2H3,(H,31,36)/p+1/fC30H32N3O4S/h31,33H/q+1

InChI_3D 1S/C30H31N3O4S/c1-3-31-30(36)28-27(22-10-6-20(7-11-22)18-33-12-14-38-15-13-33)29(37-32-28)24-16-23(25(34)17-26(24)35)21-8-4-19(2)5-9-21/h4-11,16-17,34-35H,3,12-15,18H2,1-2H3,(H,31,36)/p+1

AuxInfo 1/1/N:28,27,30,5,6,7,8,1,2,3,4,23,24,25,26,9,10,29,16,17,11,12,13,14,18,19,15,21,20,22,33,31,32,36,37,34,35,38/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/F:m/E:m/rA:70nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;;;s1d2;s3d4;d9s11;s9;s12;s5d6;s7d8;d10s13;s10d14;s14d15;s15;s21;;;s23;s24;s16;;s17;s28;d21;s23s24s29;s22s30;d22;s20s31;s18;s19;s25s26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s30;s30;s33;s36;s37;s32;/rC:6.1189,.6774,0;4.59,-.1428,0;2.4579,-3.7477,0;3.788,-2.6337,0;5.6437,1.5632,0;4.1148,.743,0;1.8125,-2.977,0;3.1426,-1.8631,0;5.5331,-1.9008,0;7.5372,-1.9663,0;5.5896,-.1711,0;3.4424,-3.5721,0;6.0624,-1.0523,0;6.0083,-2.7865,0;4.0844,-4.3388,0;4.6392,1.6005,0;2.1516,-2.0308,0;7.062,-1.0805,0;7.0128,-2.8238,0;5.0821,-4.2713,0;3.8425,-5.3106,0;2.2193,-5.9648,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;4.1665,2.4817,0;3.6543,-8.1876,0;1.5095,-1.2642,0;2.8668,-7.5713,0;4.6907,-5.8431,0;.8675,-.4975,0;2.0793,-6.9549,0;1.4318,-5.3485,0;5.4603,-5.1974,0;7.5875,-.2298,0;7.4855,-3.705,0;.8675,1.5129,0;6.6186,.6611,0;4.3272,-.5681,0;2.2871,-4.2176,0;4.2806,-2.5481,0;5.9083,1.9875,0;3.615,.7571,0;1.3202,-3.0648,0;3.3155,-1.3939,0;5.0334,-1.8844,0;8.037,-1.9805,0;-.1701,-.4702,0;-.4925,.0863,0;2.2275,.0863,0;1.9051,-.4702,0;-.4922,.9174,0;-.1729,1.4744,0;1.9079,1.4744,0;2.2272,.9174,0;4.6071,2.7181,0;3.7259,2.2453,0;3.9301,2.9223,0;3.3461,-8.5814,0;3.9624,-7.7939,0;4.048,-8.4958,0;1.1262,-1.5852,0;1.8929,-.9431,0;3.1749,-7.1775,0;2.5586,-7.965,0;1.6155,-7.1419,0;8.0873,-.2446,0;7.2221,-4.13,0;.5465,-.8808,0;

Duplicates CHEMBL5191726_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191726_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191726_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191726_p7.sdf

Formula	C₃₀H₃₂N₃O₄S
MW	530.66
InChIKey	UNVAFNAEHKZUNY-FIOSLLIHNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	70
Number_Heavy_Atoms	38
Number_Rings	5
Number_Bonds	74
Rotat_Bonds	10
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	7
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	1
XLogP3	0
XLogP	4.42
logP	6.2367
PSA	125.33
MR	157.071
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	92.7103
PM7_Total_Energy_ev	-6025.31829
PM7_Electronic_Energy_ev	-61391.32875
PM7_Dipole_Debye	14.37318
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.184
PM7_LUMO_Energy_ev	-3.796
PM7_COSMO_Area_square_ang	495.21
PM7_COSMO_Volue_cubic_ang	651.27
PM7_Electron_Affinity_ev	3.796
PM7_Ionization_Energy_ev	11.184
PM7_Energy_Gap_ev	7.388
PM7_Global_Hardness_ev	3.694
PM7_Global_Softness_ev	0.2707092582566324
PM7_Chemical_Potential_ev	-7.49
PM7_Electronigativity_ev	7.49
PM7_Back_Donation_Energy_ev	-0.9235
PM7_Electrophilicity_ev	7.593408229561451
OPENEYE_Name	5-[2,4-dihydroxy-5-(p-tolyl)phenyl]-~{N}-ethyl-4-[4-(thiomorpholin-4-ium-4-ylmethyl)phenyl]isoxazole-3-carboxamide
SMILES	c1cc(ccc1c2cc(c(cc2O)O)c3c(c(no3)C(=O)NCC)c4ccc(cc4)C[NH+]5CCSCC5)C
Canonical_SMILES	CCNC(=O)c1noc(c1c1ccc(cc1)C[NH+]1CCSCC1)c1cc(c2ccc(cc2)C)c(cc1O)O
InChI	1/C30H31N3O4S/c1-3-31-30(36)28-27(22-10-6-20(7-11-22)18-33-12-14-38-15-13-33)29(37-32-28)24-16-23(25(34)17-26(24)35)21-8-4-19(2)5-9-21/h4-11,16-17,34-35H,3,12-15,18H2,1-2H3,(H,31,36)/p+1/fC30H32N3O4S/h31,33H/q+1
InChI_3D	1S/C30H31N3O4S/c1-3-31-30(36)28-27(22-10-6-20(7-11-22)18-33-12-14-38-15-13-33)29(37-32-28)24-16-23(25(34)17-26(24)35)21-8-4-19(2)5-9-21/h4-11,16-17,34-35H,3,12-15,18H2,1-2H3,(H,31,36)/p+1
AuxInfo	1/1/N:28,27,30,5,6,7,8,1,2,3,4,23,24,25,26,9,10,29,16,17,11,12,13,14,18,19,15,21,20,22,33,31,32,36,37,34,35,38/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/F:m/E:m/rA:70nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;;;s1d2;s3d4;d9s11;s9;s12;s5d6;s7d8;d10s13;s10d14;s14d15;s15;s21;;;s23;s24;s16;;s17;s28;d21;s23s24s29;s22s30;d22;s20s31;s18;s19;s25s26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s30;s30;s33;s36;s37;s32;/rC:6.1189,.6774,0;4.59,-.1428,0;2.4579,-3.7477,0;3.788,-2.6337,0;5.6437,1.5632,0;4.1148,.743,0;1.8125,-2.977,0;3.1426,-1.8631,0;5.5331,-1.9008,0;7.5372,-1.9663,0;5.5896,-.1711,0;3.4424,-3.5721,0;6.0624,-1.0523,0;6.0083,-2.7865,0;4.0844,-4.3388,0;4.6392,1.6005,0;2.1516,-2.0308,0;7.062,-1.0805,0;7.0128,-2.8238,0;5.0821,-4.2713,0;3.8425,-5.3106,0;2.2193,-5.9648,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;4.1665,2.4817,0;3.6543,-8.1876,0;1.5095,-1.2642,0;2.8668,-7.5713,0;4.6907,-5.8431,0;.8675,-.4975,0;2.0793,-6.9549,0;1.4318,-5.3485,0;5.4603,-5.1974,0;7.5875,-.2298,0;7.4855,-3.705,0;.8675,1.5129,0;6.6186,.6611,0;4.3272,-.5681,0;2.2871,-4.2176,0;4.2806,-2.5481,0;5.9083,1.9875,0;3.615,.7571,0;1.3202,-3.0648,0;3.3155,-1.3939,0;5.0334,-1.8844,0;8.037,-1.9805,0;-.1701,-.4702,0;-.4925,.0863,0;2.2275,.0863,0;1.9051,-.4702,0;-.4922,.9174,0;-.1729,1.4744,0;1.9079,1.4744,0;2.2272,.9174,0;4.6071,2.7181,0;3.7259,2.2453,0;3.9301,2.9223,0;3.3461,-8.5814,0;3.9624,-7.7939,0;4.048,-8.4958,0;1.1262,-1.5852,0;1.8929,-.9431,0;3.1749,-7.1775,0;2.5586,-7.965,0;1.6155,-7.1419,0;8.0873,-.2446,0;7.2221,-4.13,0;.5465,-.8808,0;
Duplicates	CHEMBL5191726_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191726_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191726_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191726_p7.sdf