CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186644_p0 (2528506)

Formula C₃₂H₃₆N₄O₄

MW 540.66

InChIKey UXVLUCLPSGICHT-NSJMMFDCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 76

Number_Heavy_Atoms 40

Number_Rings 5

Number_Bonds 80

Rotat_Bonds 11

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 8

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 4.68

logP 6.0484

PSA 110.86

MR 160.933

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -48.8618

PM7_Total_Energy_ev -6340.592

PM7_Electronic_Energy_ev -64382.7288

PM7_Dipole_Debye 2.21654

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.689

PM7_LUMO_Energy_ev -0.752

PM7_COSMO_Area_square_ang 543.12

PM7_COSMO_Volue_cubic_ang 673.16

PM7_Electron_Affinity_ev 0.752

PM7_Ionization_Energy_ev 8.689

PM7_Energy_Gap_ev 7.937

PM7_Global_Hardness_ev 3.9685

PM7_Global_Softness_ev 0.25198437696862797

PM7_Chemical_Potential_ev -4.7205

PM7_Electronigativity_ev 4.7205

PM7_Back_Donation_Energy_ev -0.992125

PM7_Electrophilicity_ev 2.8074990865566334

OPENEYE_Name 5-[2,4-dihydroxy-5-(p-tolyl)phenyl]-~{N}-ethyl-4-[4-[[(1-methyl-4-piperidyl)amino]methyl]phenyl]isoxazole-3-carboxamide

SMILES c1cc(ccc1c2cc(c(cc2O)O)c3c(c(no3)C(=O)NCC)c4ccc(cc4)CNC5CCN(CC5)C)C

Canonical_SMILES CCNC(=O)c1noc(c1c1ccc(cc1)CNC1CCN(CC1)C)c1cc(c2ccc(cc2)C)c(cc1O)O

InChI 1/C32H36N4O4/c1-4-33-32(39)30-29(23-11-7-21(8-12-23)19-34-24-13-15-36(3)16-14-24)31(40-35-30)26-17-25(27(37)18-28(26)38)22-9-5-20(2)6-10-22/h5-12,17-18,24,34,37-38H,4,13-16,19H2,1-3H3,(H,33,39)/f/h33H

InChI_3D 1S/C32H36N4O4/c1-4-33-32(39)30-29(23-11-7-21(8-12-23)19-34-24-13-15-36(3)16-14-24)31(40-35-30)26-17-25(27(37)18-28(26)38)22-9-5-20(2)6-10-22/h5-12,17-18,24,34,37-38H,4,13-16,19H2,1-3H3,(H,33,39)

AuxInfo 1/1/N:29,28,30,32,5,6,7,8,1,2,3,4,23,24,25,26,9,10,31,16,17,11,12,27,13,14,18,19,15,21,20,22,35,36,33,34,39,40,37,38/E:(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/F:m/E:m/rA:76nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;;;s1d2;s3d4;d9s11;s9;s12;s5d6;s7d8;d10s13;s10d14;s14d15;s15;s21;;;s23;s24;s23s24;s16;;;s17;s29;d21;s25s26s30;s22s32;s27s31;d22;s20s33;s18;s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s23;s23;s24;s24;s25;s25;s26;s26;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s32;s32;s35;s36;s39;s40;/rC:4.4715,-2.7278,0;2.7547,-2.979,0;-.7338,-4.939,0;.896,-4.3441,0;4.326,-1.7332,0;2.6092,-1.9844,0;-1.0785,-3.9948,0;.5513,-3.3998,0;3.0435,-4.953,0;4.9058,-5.6964,0;3.6851,-3.3457,0;.2517,-5.1089,0;3.8299,-4.3351,0;3.189,-5.9476,0;.8518,-6.7528,0;3.3941,-1.3565,0;-.4377,-3.2204,0;4.7603,-4.7018,0;4.1209,-6.3244,0;1.8129,-7.0287,0;.2937,-7.5843,0;-.7057,-7.6203,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;3.2493,-.367,0;-3.1729,-8.5757,0;0,3.0104,0;-.7807,-2.281,0;-2.1735,-8.5397,0;.9102,-8.3736,0;0,2.0104,0;-1.1742,-8.5037,0;-1.1236,-1.3417,0;-1.2365,-6.7728,0;1.8536,-8.0283,0;5.5439,-4.0806,0;4.2657,-7.3138,0;4.9358,-2.9132,0;2.3629,-3.2896,0;-1.0543,-5.3228,0;1.3884,-4.4311,0;4.7191,-1.4243,0;2.144,-1.8011,0;-1.5713,-3.9099,0;.8734,-3.0174,0;2.5792,-4.7676,0;5.371,-5.8798,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;.321,-.3833,0;3.7441,-.2946,0;2.7546,-.4394,0;3.177,.1277,0;-3.1549,-9.0754,0;-3.1909,-8.076,0;-3.6726,-8.5937,0;-.5,3.0104,0;.5,3.0104,0;0,3.5104,0;-1.2503,-2.4525,0;-.311,-2.1096,0;-2.1556,-9.0394,0;-2.1915,-8.04,0;-.9088,-8.9275,0;-1.6161,-1.2553,0;6.0088,-4.2646,0;3.8734,-7.6239,0;

Duplicates CHEMBL5186644_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186644_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186644_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186644_p0.sdf

Formula	C₃₂H₃₆N₄O₄
MW	540.66
InChIKey	UXVLUCLPSGICHT-NSJMMFDCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	76
Number_Heavy_Atoms	40
Number_Rings	5
Number_Bonds	80
Rotat_Bonds	11
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	8
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	4.68
logP	6.0484
PSA	110.86
MR	160.933
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-48.8618
PM7_Total_Energy_ev	-6340.592
PM7_Electronic_Energy_ev	-64382.7288
PM7_Dipole_Debye	2.21654
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.689
PM7_LUMO_Energy_ev	-0.752
PM7_COSMO_Area_square_ang	543.12
PM7_COSMO_Volue_cubic_ang	673.16
PM7_Electron_Affinity_ev	0.752
PM7_Ionization_Energy_ev	8.689
PM7_Energy_Gap_ev	7.937
PM7_Global_Hardness_ev	3.9685
PM7_Global_Softness_ev	0.25198437696862797
PM7_Chemical_Potential_ev	-4.7205
PM7_Electronigativity_ev	4.7205
PM7_Back_Donation_Energy_ev	-0.992125
PM7_Electrophilicity_ev	2.8074990865566334
OPENEYE_Name	5-[2,4-dihydroxy-5-(p-tolyl)phenyl]-~{N}-ethyl-4-[4-[[(1-methyl-4-piperidyl)amino]methyl]phenyl]isoxazole-3-carboxamide
SMILES	c1cc(ccc1c2cc(c(cc2O)O)c3c(c(no3)C(=O)NCC)c4ccc(cc4)CNC5CCN(CC5)C)C
Canonical_SMILES	CCNC(=O)c1noc(c1c1ccc(cc1)CNC1CCN(CC1)C)c1cc(c2ccc(cc2)C)c(cc1O)O
InChI	1/C32H36N4O4/c1-4-33-32(39)30-29(23-11-7-21(8-12-23)19-34-24-13-15-36(3)16-14-24)31(40-35-30)26-17-25(27(37)18-28(26)38)22-9-5-20(2)6-10-22/h5-12,17-18,24,34,37-38H,4,13-16,19H2,1-3H3,(H,33,39)/f/h33H
InChI_3D	1S/C32H36N4O4/c1-4-33-32(39)30-29(23-11-7-21(8-12-23)19-34-24-13-15-36(3)16-14-24)31(40-35-30)26-17-25(27(37)18-28(26)38)22-9-5-20(2)6-10-22/h5-12,17-18,24,34,37-38H,4,13-16,19H2,1-3H3,(H,33,39)
AuxInfo	1/1/N:29,28,30,32,5,6,7,8,1,2,3,4,23,24,25,26,9,10,31,16,17,11,12,27,13,14,18,19,15,21,20,22,35,36,33,34,39,40,37,38/E:(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/F:m/E:m/rA:76nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;;;s1d2;s3d4;d9s11;s9;s12;s5d6;s7d8;d10s13;s10d14;s14d15;s15;s21;;;s23;s24;s23s24;s16;;;s17;s29;d21;s25s26s30;s22s32;s27s31;d22;s20s33;s18;s19;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s23;s23;s24;s24;s25;s25;s26;s26;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s32;s32;s35;s36;s39;s40;/rC:4.4715,-2.7278,0;2.7547,-2.979,0;-.7338,-4.939,0;.896,-4.3441,0;4.326,-1.7332,0;2.6092,-1.9844,0;-1.0785,-3.9948,0;.5513,-3.3998,0;3.0435,-4.953,0;4.9058,-5.6964,0;3.6851,-3.3457,0;.2517,-5.1089,0;3.8299,-4.3351,0;3.189,-5.9476,0;.8518,-6.7528,0;3.3941,-1.3565,0;-.4377,-3.2204,0;4.7603,-4.7018,0;4.1209,-6.3244,0;1.8129,-7.0287,0;.2937,-7.5843,0;-.7057,-7.6203,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;3.2493,-.367,0;-3.1729,-8.5757,0;0,3.0104,0;-.7807,-2.281,0;-2.1735,-8.5397,0;.9102,-8.3736,0;0,2.0104,0;-1.1742,-8.5037,0;-1.1236,-1.3417,0;-1.2365,-6.7728,0;1.8536,-8.0283,0;5.5439,-4.0806,0;4.2657,-7.3138,0;4.9358,-2.9132,0;2.3629,-3.2896,0;-1.0543,-5.3228,0;1.3884,-4.4311,0;4.7191,-1.4243,0;2.144,-1.8011,0;-1.5713,-3.9099,0;.8734,-3.0174,0;2.5792,-4.7676,0;5.371,-5.8798,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;.321,-.3833,0;3.7441,-.2946,0;2.7546,-.4394,0;3.177,.1277,0;-3.1549,-9.0754,0;-3.1909,-8.076,0;-3.6726,-8.5937,0;-.5,3.0104,0;.5,3.0104,0;0,3.5104,0;-1.2503,-2.4525,0;-.311,-2.1096,0;-2.1556,-9.0394,0;-2.1915,-8.04,0;-.9088,-8.9275,0;-1.6161,-1.2553,0;6.0088,-4.2646,0;3.8734,-7.6239,0;
Duplicates	CHEMBL5186644_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186644_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186644_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186644_p0.sdf