CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195517_p7 (2538248)

Formula C₃₁H₃₂N₃O₅

MW 526.61

InChIKey KWKXHBQIRHCDCS-MFJOODAPNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 71

Number_Heavy_Atoms 39

Number_Rings 6

Number_Bonds 76

Rotat_Bonds 9

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 8

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 3.43

logP 5.1633

PSA 100.47

MR 157.267

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 81.54139

PM7_Total_Energy_ev -6265.29592

PM7_Electronic_Energy_ev -64721.21796

PM7_Dipole_Debye 13.2677

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.958

PM7_LUMO_Energy_ev -3.756

PM7_COSMO_Area_square_ang 477.72

PM7_COSMO_Volue_cubic_ang 644.76

PM7_Electron_Affinity_ev 3.756

PM7_Ionization_Energy_ev 10.958

PM7_Energy_Gap_ev 7.202

PM7_Global_Hardness_ev 3.601

PM7_Global_Softness_ev 0.27770063871146905

PM7_Chemical_Potential_ev -7.357

PM7_Electronigativity_ev 7.357

PM7_Back_Donation_Energy_ev -0.90025

PM7_Electrophilicity_ev 7.515335878922522

OPENEYE_Name azetidin-1-yl-[5-[2,4-dihydroxy-5-(p-tolyl)phenyl]-4-[4-(morpholin-4-ium-4-ylmethyl)phenyl]isoxazol-3-yl]methanone

SMILES c1cc(ccc1c2cc(c(cc2O)O)c3c(c(no3)C(=O)N4CCC4)c5ccc(cc5)C[NH+]6CCOCC6)C

Canonical_SMILES Cc1ccc(cc1)c1cc(c(cc1O)O)c1onc(c1c1ccc(cc1)C[NH+]1CCOCC1)C(=O)N1CCC1

InChI 1/C31H31N3O5/c1-20-3-7-22(8-4-20)24-17-25(27(36)18-26(24)35)30-28(29(32-39-30)31(37)34-11-2-12-34)23-9-5-21(6-10-23)19-33-13-15-38-16-14-33/h3-10,17-18,35-36H,2,11-16,19H2,1H3/p+1/fC31H32N3O5/h33H/q+1

InChI_3D 1S/C31H31N3O5/c1-20-3-7-22(8-4-20)24-17-25(27(36)18-26(24)35)30-28(29(32-39-30)31(37)34-11-2-12-34)23-9-5-21(6-10-23)19-33-13-15-38-16-14-33/h3-10,17-18,35-36H,2,11-16,19H2,1H3/p+1

AuxInfo 1/1/N:30,23,5,6,7,8,1,2,3,4,24,25,26,27,28,29,9,10,31,16,17,11,12,13,14,18,19,15,21,20,22,32,34,33,38,39,35,37,36/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/F:m/E:m/rA:71nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+OOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;;;s1d2;s3d4;d9s11;s9;s12;s5d6;s7d8;d10s13;s10d14;s14d15;s15;s21;;s23;s23;;;s26;s27;s16;s17;d21;s22s24s25;s26s27s31;d22;s20s32;s28s29;s18;s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s30;s31;s31;s38;s39;s34;/rC:-.0334,-5.757,0;1.0425,-4.3958,0;2.4579,-3.7477,0;3.788,-2.6337,0;-.822,-5.1336,0;.2538,-3.7725,0;1.8125,-2.977,0;3.1426,-1.8631,0;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;-.6824,-4.1382,0;2.1516,-2.0308,0;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;8.5085,-4.0856,0;7.8274,-3.3536,0;7.7765,-4.7667,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;-1.4669,-3.5181,0;1.5095,-1.2642,0;5.9405,-5.7748,0;7.0953,-4.0347,0;.8675,-.4975,0;5.6275,-3.1153,0;5.1697,-6.4191,0;.8675,1.5129,0;.6019,-7.3621,0;4.0411,-7.8717,0;-.1051,-6.2518,0;1.5074,-4.2118,0;2.2871,-4.2176,0;4.2806,-2.5481,0;-1.2861,-5.3197,0;.3277,-3.278,0;1.3202,-3.0648,0;3.3155,-1.3939,0;2.6792,-5.1381,0;2.2465,-8.1119,0;8.8491,-4.4516,0;8.8746,-3.745,0;8.1934,-3.0129,0;7.4868,-2.9875,0;7.4105,-5.1073,0;8.1171,-5.1328,0;-.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;-1.777,-3.9104,0;-1.1569,-3.1259,0;-1.8592,-3.2081,0;1.1262,-1.5852,0;1.8929,-.9431,0;.5288,-7.8567,0;4.5057,-7.687,0;.5465,-.8808,0;

Duplicates CHEMBL5195517_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195517_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195517_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195517_p7.sdf

Formula	C₃₁H₃₂N₃O₅
MW	526.61
InChIKey	KWKXHBQIRHCDCS-MFJOODAPNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	71
Number_Heavy_Atoms	39
Number_Rings	6
Number_Bonds	76
Rotat_Bonds	9
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	8
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	3.43
logP	5.1633
PSA	100.47
MR	157.267
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	81.54139
PM7_Total_Energy_ev	-6265.29592
PM7_Electronic_Energy_ev	-64721.21796
PM7_Dipole_Debye	13.2677
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.958
PM7_LUMO_Energy_ev	-3.756
PM7_COSMO_Area_square_ang	477.72
PM7_COSMO_Volue_cubic_ang	644.76
PM7_Electron_Affinity_ev	3.756
PM7_Ionization_Energy_ev	10.958
PM7_Energy_Gap_ev	7.202
PM7_Global_Hardness_ev	3.601
PM7_Global_Softness_ev	0.27770063871146905
PM7_Chemical_Potential_ev	-7.357
PM7_Electronigativity_ev	7.357
PM7_Back_Donation_Energy_ev	-0.90025
PM7_Electrophilicity_ev	7.515335878922522
OPENEYE_Name	azetidin-1-yl-[5-[2,4-dihydroxy-5-(p-tolyl)phenyl]-4-[4-(morpholin-4-ium-4-ylmethyl)phenyl]isoxazol-3-yl]methanone
SMILES	c1cc(ccc1c2cc(c(cc2O)O)c3c(c(no3)C(=O)N4CCC4)c5ccc(cc5)C[NH+]6CCOCC6)C
Canonical_SMILES	Cc1ccc(cc1)c1cc(c(cc1O)O)c1onc(c1c1ccc(cc1)C[NH+]1CCOCC1)C(=O)N1CCC1
InChI	1/C31H31N3O5/c1-20-3-7-22(8-4-20)24-17-25(27(36)18-26(24)35)30-28(29(32-39-30)31(37)34-11-2-12-34)23-9-5-21(6-10-23)19-33-13-15-38-16-14-33/h3-10,17-18,35-36H,2,11-16,19H2,1H3/p+1/fC31H32N3O5/h33H/q+1
InChI_3D	1S/C31H31N3O5/c1-20-3-7-22(8-4-20)24-17-25(27(36)18-26(24)35)30-28(29(32-39-30)31(37)34-11-2-12-34)23-9-5-21(6-10-23)19-33-13-15-38-16-14-33/h3-10,17-18,35-36H,2,11-16,19H2,1H3/p+1
AuxInfo	1/1/N:30,23,5,6,7,8,1,2,3,4,24,25,26,27,28,29,9,10,31,16,17,11,12,13,14,18,19,15,21,20,22,32,34,33,38,39,35,37,36/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/F:m/E:m/rA:71nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNN+OOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;;;s1d2;s3d4;d9s11;s9;s12;s5d6;s7d8;d10s13;s10d14;s14d15;s15;s21;;s23;s23;;;s26;s27;s16;s17;d21;s22s24s25;s26s27s31;d22;s20s32;s28s29;s18;s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s30;s31;s31;s38;s39;s34;/rC:-.0334,-5.757,0;1.0425,-4.3958,0;2.4579,-3.7477,0;3.788,-2.6337,0;-.822,-5.1336,0;.2538,-3.7725,0;1.8125,-2.977,0;3.1426,-1.8631,0;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;-.6824,-4.1382,0;2.1516,-2.0308,0;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;8.5085,-4.0856,0;7.8274,-3.3536,0;7.7765,-4.7667,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;-1.4669,-3.5181,0;1.5095,-1.2642,0;5.9405,-5.7748,0;7.0953,-4.0347,0;.8675,-.4975,0;5.6275,-3.1153,0;5.1697,-6.4191,0;.8675,1.5129,0;.6019,-7.3621,0;4.0411,-7.8717,0;-.1051,-6.2518,0;1.5074,-4.2118,0;2.2871,-4.2176,0;4.2806,-2.5481,0;-1.2861,-5.3197,0;.3277,-3.278,0;1.3202,-3.0648,0;3.3155,-1.3939,0;2.6792,-5.1381,0;2.2465,-8.1119,0;8.8491,-4.4516,0;8.8746,-3.745,0;8.1934,-3.0129,0;7.4868,-2.9875,0;7.4105,-5.1073,0;8.1171,-5.1328,0;-.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;-1.777,-3.9104,0;-1.1569,-3.1259,0;-1.8592,-3.2081,0;1.1262,-1.5852,0;1.8929,-.9431,0;.5288,-7.8567,0;4.5057,-7.687,0;.5465,-.8808,0;
Duplicates	CHEMBL5195517_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195517_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195517_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195517_p7.sdf