CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187523_p7 (2529444)

Formula C₃₃H₃₈N₃O₅

MW 556.68

InChIKey JXXWADQKHAVTIA-CACQKEKYNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 79

Number_Heavy_Atoms 41

Number_Rings 5

Number_Bonds 83

Rotat_Bonds 11

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 8

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 4.96

logP 6.5092

PSA 109.26

MR 164.869

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 36.02104

PM7_Total_Energy_ev -6593.33987

PM7_Electronic_Energy_ev -71226.47226

PM7_Dipole_Debye 12.66277

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.377

PM7_LUMO_Energy_ev -3.797

PM7_COSMO_Area_square_ang 512.44

PM7_COSMO_Volue_cubic_ang 698.65

PM7_Electron_Affinity_ev 3.797

PM7_Ionization_Energy_ev 11.377

PM7_Energy_Gap_ev 7.58

PM7_Global_Hardness_ev 3.79

PM7_Global_Softness_ev 0.2638522427440633

PM7_Chemical_Potential_ev -7.587

PM7_Electronigativity_ev 7.587

PM7_Back_Donation_Energy_ev -0.9475

PM7_Electrophilicity_ev 7.594006464379947

OPENEYE_Name 5-[5-(4-~{tert}-butylphenyl)-2,4-dihydroxy-phenyl]-~{N}-ethyl-4-[4-(morpholin-4-ium-4-ylmethyl)phenyl]isoxazole-3-carboxamide

SMILES c1cc(ccc1c2c(onc2C(=O)NCC)c3cc(c(cc3O)O)c4ccc(cc4)C(C)(C)C)C[NH+]5CCOCC5

Canonical_SMILES CCNC(=O)c1noc(c1c1ccc(cc1)C[NH+]1CCOCC1)c1cc(c2ccc(cc2)C(C)(C)C)c(cc1O)O

InChI 1/C33H37N3O5/c1-5-34-32(39)30-29(23-8-6-21(7-9-23)20-36-14-16-40-17-15-36)31(41-35-30)26-18-25(27(37)19-28(26)38)22-10-12-24(13-11-22)33(2,3)4/h6-13,18-19,37-38H,5,14-17,20H2,1-4H3,(H,34,39)/p+1/fC33H38N3O5/h34,36H/q+1

InChI_3D 1S/C33H37N3O5/c1-5-34-32(39)30-29(23-8-6-21(7-9-23)20-36-14-16-40-17-15-36)31(41-35-30)26-18-25(27(37)19-28(26)38)22-10-12-24(13-11-22)33(2,3)4/h6-13,18-19,37-38H,5,14-17,20H2,1-4H3,(H,34,39)/p+1

AuxInfo 1/1/N:27,28,29,30,32,5,6,1,2,3,4,7,8,23,24,25,26,9,10,31,16,11,12,17,13,14,18,19,15,21,20,22,33,36,34,35,40,41,37,39,38/E:(2,3,4)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)/F:m/E:m/rA:79nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;;;s3d4;s1d2;d9s11;s9;s12;s5d6;s7d8;d10s13;s10d14;s14d15;s15;s21;;;s23;s24;;;;;s16;s27;s17s28s29s30;d21;s23s24s31;s22s32;d22;s20s34;s25s26;s18;s19;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;s29;s30;s30;s30;s31;s31;s32;s32;s36;s40;s41;s35;/rC:2.4579,-3.7477,0;3.788,-2.6337,0;-.0334,-5.757,0;1.0425,-4.3958,0;1.8125,-2.977,0;3.1426,-1.8631,0;-.822,-5.1336,0;.2538,-3.7725,0;2.6076,-5.6329,0;2.3203,-7.6174,0;.8948,-5.3849,0;3.4424,-3.5721,0;1.6793,-6.005,0;3.3962,-6.2562,0;4.5659,-4.9138,0;2.1516,-2.0308,0;-.6824,-4.1382,0;1.5317,-6.9941,0;3.2566,-7.2516,0;4.3244,-5.8841,0;5.5652,-4.8462,0;6.096,-3.9987,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;6.7787,-2.6564,0;-2.6754,-3.8376,0;-1.4352,-2.2685,0;-2.8398,-2.433,0;1.5095,-1.2642,0;7.6262,-3.1872,0;-2.0553,-3.0531,0;5.9405,-5.7748,0;.8675,-.4975,0;7.0953,-4.0347,0;5.6275,-3.1153,0;5.1697,-6.4191,0;.8675,1.5129,0;.6019,-7.3621,0;4.0411,-7.8717,0;2.2871,-4.2176,0;4.2806,-2.5481,0;-.1051,-6.2518,0;1.5074,-4.2118,0;1.3202,-3.0648,0;3.3155,-1.3939,0;-1.2861,-5.3197,0;.3277,-3.278,0;2.6792,-5.1381,0;2.2465,-8.1119,0;-.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;6.5133,-3.0801,0;7.0441,-2.2327,0;6.355,-2.391,0;-2.2831,-4.1476,0;-3.0677,-3.5275,0;-2.9855,-4.2299,0;-1.8275,-1.9585,0;-1.0429,-2.5786,0;-1.1252,-1.8763,0;-2.5298,-2.0407,0;-3.1499,-2.8252,0;-3.2321,-2.1229,0;1.1262,-1.5852,0;1.8929,-.9431,0;7.8916,-2.7635,0;8.0499,-3.4526,0;7.3296,-4.4764,0;.5288,-7.8567,0;4.5057,-7.687,0;.5465,-.8808,0;

Duplicates CHEMBL5187523_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187523_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187523_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187523_p7.sdf

Formula	C₃₃H₃₈N₃O₅
MW	556.68
InChIKey	JXXWADQKHAVTIA-CACQKEKYNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	79
Number_Heavy_Atoms	41
Number_Rings	5
Number_Bonds	83
Rotat_Bonds	11
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	8
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	4.96
logP	6.5092
PSA	109.26
MR	164.869
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	36.02104
PM7_Total_Energy_ev	-6593.33987
PM7_Electronic_Energy_ev	-71226.47226
PM7_Dipole_Debye	12.66277
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.377
PM7_LUMO_Energy_ev	-3.797
PM7_COSMO_Area_square_ang	512.44
PM7_COSMO_Volue_cubic_ang	698.65
PM7_Electron_Affinity_ev	3.797
PM7_Ionization_Energy_ev	11.377
PM7_Energy_Gap_ev	7.58
PM7_Global_Hardness_ev	3.79
PM7_Global_Softness_ev	0.2638522427440633
PM7_Chemical_Potential_ev	-7.587
PM7_Electronigativity_ev	7.587
PM7_Back_Donation_Energy_ev	-0.9475
PM7_Electrophilicity_ev	7.594006464379947
OPENEYE_Name	5-[5-(4-~{tert}-butylphenyl)-2,4-dihydroxy-phenyl]-~{N}-ethyl-4-[4-(morpholin-4-ium-4-ylmethyl)phenyl]isoxazole-3-carboxamide
SMILES	c1cc(ccc1c2c(onc2C(=O)NCC)c3cc(c(cc3O)O)c4ccc(cc4)C(C)(C)C)C[NH+]5CCOCC5
Canonical_SMILES	CCNC(=O)c1noc(c1c1ccc(cc1)C[NH+]1CCOCC1)c1cc(c2ccc(cc2)C(C)(C)C)c(cc1O)O
InChI	1/C33H37N3O5/c1-5-34-32(39)30-29(23-8-6-21(7-9-23)20-36-14-16-40-17-15-36)31(41-35-30)26-18-25(27(37)19-28(26)38)22-10-12-24(13-11-22)33(2,3)4/h6-13,18-19,37-38H,5,14-17,20H2,1-4H3,(H,34,39)/p+1/fC33H38N3O5/h34,36H/q+1
InChI_3D	1S/C33H37N3O5/c1-5-34-32(39)30-29(23-8-6-21(7-9-23)20-36-14-16-40-17-15-36)31(41-35-30)26-18-25(27(37)19-28(26)38)22-10-12-24(13-11-22)33(2,3)4/h6-13,18-19,37-38H,5,14-17,20H2,1-4H3,(H,34,39)/p+1
AuxInfo	1/1/N:27,28,29,30,32,5,6,1,2,3,4,7,8,23,24,25,26,9,10,31,16,11,12,17,13,14,18,19,15,21,20,22,33,36,34,35,40,41,37,39,38/E:(2,3,4)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)/F:m/E:m/rA:79nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;;;s3d4;s1d2;d9s11;s9;s12;s5d6;s7d8;d10s13;s10d14;s14d15;s15;s21;;;s23;s24;;;;;s16;s27;s17s28s29s30;d21;s23s24s31;s22s32;d22;s20s34;s25s26;s18;s19;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;s29;s30;s30;s30;s31;s31;s32;s32;s36;s40;s41;s35;/rC:2.4579,-3.7477,0;3.788,-2.6337,0;-.0334,-5.757,0;1.0425,-4.3958,0;1.8125,-2.977,0;3.1426,-1.8631,0;-.822,-5.1336,0;.2538,-3.7725,0;2.6076,-5.6329,0;2.3203,-7.6174,0;.8948,-5.3849,0;3.4424,-3.5721,0;1.6793,-6.005,0;3.3962,-6.2562,0;4.5659,-4.9138,0;2.1516,-2.0308,0;-.6824,-4.1382,0;1.5317,-6.9941,0;3.2566,-7.2516,0;4.3244,-5.8841,0;5.5652,-4.8462,0;6.096,-3.9987,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;6.7787,-2.6564,0;-2.6754,-3.8376,0;-1.4352,-2.2685,0;-2.8398,-2.433,0;1.5095,-1.2642,0;7.6262,-3.1872,0;-2.0553,-3.0531,0;5.9405,-5.7748,0;.8675,-.4975,0;7.0953,-4.0347,0;5.6275,-3.1153,0;5.1697,-6.4191,0;.8675,1.5129,0;.6019,-7.3621,0;4.0411,-7.8717,0;2.2871,-4.2176,0;4.2806,-2.5481,0;-.1051,-6.2518,0;1.5074,-4.2118,0;1.3202,-3.0648,0;3.3155,-1.3939,0;-1.2861,-5.3197,0;.3277,-3.278,0;2.6792,-5.1381,0;2.2465,-8.1119,0;-.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;6.5133,-3.0801,0;7.0441,-2.2327,0;6.355,-2.391,0;-2.2831,-4.1476,0;-3.0677,-3.5275,0;-2.9855,-4.2299,0;-1.8275,-1.9585,0;-1.0429,-2.5786,0;-1.1252,-1.8763,0;-2.5298,-2.0407,0;-3.1499,-2.8252,0;-3.2321,-2.1229,0;1.1262,-1.5852,0;1.8929,-.9431,0;7.8916,-2.7635,0;8.0499,-3.4526,0;7.3296,-4.4764,0;.5288,-7.8567,0;4.5057,-7.687,0;.5465,-.8808,0;
Duplicates	CHEMBL5187523_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187523_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187523_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187523_p7.sdf