CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196706_p7 (2539521)

Formula C₃₂H₃₆N₃O₅

MW 542.65

InChIKey CUNBYBYDCDCAOZ-OAZIRPDLNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 76

Number_Heavy_Atoms 40

Number_Rings 5

Number_Bonds 80

Rotat_Bonds 11

Unbranched_Chain 2

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 4.3

logP 5.8615

PSA 100.47

MR 160.273

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 45.48653

PM7_Total_Energy_ev -6443.38205

PM7_Electronic_Energy_ev -66930.56784

PM7_Dipole_Debye 15.55309

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.879

PM7_LUMO_Energy_ev -3.821

PM7_COSMO_Area_square_ang 521.73

PM7_COSMO_Volue_cubic_ang 675.44

PM7_Electron_Affinity_ev 3.821

PM7_Ionization_Energy_ev 10.879

PM7_Energy_Gap_ev 7.058

PM7_Global_Hardness_ev 3.529

PM7_Global_Softness_ev 0.2833663927458204

PM7_Chemical_Potential_ev -7.35

PM7_Electronigativity_ev 7.35

PM7_Back_Donation_Energy_ev -0.88225

PM7_Electrophilicity_ev 7.654080476055539

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

SMILES c1cc(ccc1c2cc(c(cc2O)O)c3c(c(no3)C(=O)N(CC)CC)c4ccc(cc4)C[NH+]5CCOCC5)C

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

InChI 1/C32H35N3O5/c1-4-35(5-2)32(38)30-29(24-12-8-22(9-13-24)20-34-14-16-39-17-15-34)31(40-33-30)26-18-25(27(36)19-28(26)37)23-10-6-21(3)7-11-23/h6-13,18-19,36-37H,4-5,14-17,20H2,1-3H3/p+1/fC32H36N3O5/h34H/q+1

InChI_3D 1S/C32H35N3O5/c1-4-35(5-2)32(38)30-29(24-12-8-22(9-13-24)20-34-14-16-39-17-15-34)31(40-33-30)26-18-25(27(36)19-28(26)37)23-10-6-21(3)7-11-23/h6-13,18-19,36-37H,4-5,14-17,20H2,1-3H3/p+1

AuxInfo 1/1/N:28,29,27,31,32,5,6,7,8,1,2,3,4,23,24,25,26,9,10,30,16,17,11,12,13,14,18,19,15,21,20,22,33,34,35,39,40,36,38,37/E:(1,2)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)/F:m/E:m/rA:76nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;;;s1d2;s3d4;d9s11;s9;s12;s5d6;s7d8;d10s13;s10d14;s14d15;s15;s21;;;s23;s24;s16;;;s17;s28;s29;d21;s23s24s30;s22s31s32;d22;s20s33;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;s31;s31;s32;s32;s39;s40;s34;/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;2.915,-5.6844,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;4.1665,2.4817,0;4.3499,-7.9073,0;.9199,-7.4222,0;1.5095,-1.2642,0;3.5624,-7.2909,0;1.8474,-7.0484,0;4.6907,-5.8431,0;.8675,-.4975,0;2.7749,-6.6746,0;2.1275,-5.0681,0;5.4603,-5.1974,0;.8675,1.5129,0;7.5875,-.2298,0;7.4855,-3.705,0;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;4.6581,-7.5135,0;4.0417,-8.301,0;4.7436,-8.2154,0;.733,-6.9585,0;1.1068,-7.886,0;.4562,-7.6091,0;1.1262,-1.5852,0;1.8929,-.9431,0;3.2542,-7.6847,0;3.8706,-6.8972,0;1.6605,-6.5846,0;2.0343,-7.5122,0;8.0873,-.2446,0;7.2221,-4.13,0;.5465,-.8808,0;

Duplicates CHEMBL5196706_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196706_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196706_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196706_p7.sdf

Formula	C₃₂H₃₆N₃O₅
MW	542.65
InChIKey	CUNBYBYDCDCAOZ-OAZIRPDLNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	76
Number_Heavy_Atoms	40
Number_Rings	5
Number_Bonds	80
Rotat_Bonds	11
Unbranched_Chain	2
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	4.3
logP	5.8615
PSA	100.47
MR	160.273
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	45.48653
PM7_Total_Energy_ev	-6443.38205
PM7_Electronic_Energy_ev	-66930.56784
PM7_Dipole_Debye	15.55309
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.879
PM7_LUMO_Energy_ev	-3.821
PM7_COSMO_Area_square_ang	521.73
PM7_COSMO_Volue_cubic_ang	675.44
PM7_Electron_Affinity_ev	3.821
PM7_Ionization_Energy_ev	10.879
PM7_Energy_Gap_ev	7.058
PM7_Global_Hardness_ev	3.529
PM7_Global_Softness_ev	0.2833663927458204
PM7_Chemical_Potential_ev	-7.35
PM7_Electronigativity_ev	7.35
PM7_Back_Donation_Energy_ev	-0.88225
PM7_Electrophilicity_ev	7.654080476055539
OPENEYE_Name	5-[2,4-dihydroxy-5-(p-tolyl)phenyl]-~{N},~{N}-diethyl-4-[4-(morpholin-4-ium-4-ylmethyl)phenyl]isoxazole-3-carboxamide
SMILES	c1cc(ccc1c2cc(c(cc2O)O)c3c(c(no3)C(=O)N(CC)CC)c4ccc(cc4)C[NH+]5CCOCC5)C
Canonical_SMILES	CCN(C(=O)c1noc(c1c1ccc(cc1)C[NH+]1CCOCC1)c1cc(c2ccc(cc2)C)c(cc1O)O)CC
InChI	1/C32H35N3O5/c1-4-35(5-2)32(38)30-29(24-12-8-22(9-13-24)20-34-14-16-39-17-15-34)31(40-33-30)26-18-25(27(36)19-28(26)37)23-10-6-21(3)7-11-23/h6-13,18-19,36-37H,4-5,14-17,20H2,1-3H3/p+1/fC32H36N3O5/h34H/q+1
InChI_3D	1S/C32H35N3O5/c1-4-35(5-2)32(38)30-29(24-12-8-22(9-13-24)20-34-14-16-39-17-15-34)31(40-33-30)26-18-25(27(36)19-28(26)37)23-10-6-21(3)7-11-23/h6-13,18-19,36-37H,4-5,14-17,20H2,1-3H3/p+1
AuxInfo	1/1/N:28,29,27,31,32,5,6,7,8,1,2,3,4,23,24,25,26,9,10,30,16,17,11,12,13,14,18,19,15,21,20,22,33,34,35,39,40,36,38,37/E:(1,2)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)/F:m/E:m/rA:76nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNN+NOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;;;s1d2;s3d4;d9s11;s9;s12;s5d6;s7d8;d10s13;s10d14;s14d15;s15;s21;;;s23;s24;s16;;;s17;s28;s29;d21;s23s24s30;s22s31s32;d22;s20s33;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;s31;s31;s32;s32;s39;s40;s34;/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;2.915,-5.6844,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;4.1665,2.4817,0;4.3499,-7.9073,0;.9199,-7.4222,0;1.5095,-1.2642,0;3.5624,-7.2909,0;1.8474,-7.0484,0;4.6907,-5.8431,0;.8675,-.4975,0;2.7749,-6.6746,0;2.1275,-5.0681,0;5.4603,-5.1974,0;.8675,1.5129,0;7.5875,-.2298,0;7.4855,-3.705,0;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;4.6581,-7.5135,0;4.0417,-8.301,0;4.7436,-8.2154,0;.733,-6.9585,0;1.1068,-7.886,0;.4562,-7.6091,0;1.1262,-1.5852,0;1.8929,-.9431,0;3.2542,-7.6847,0;3.8706,-6.8972,0;1.6605,-6.5846,0;2.0343,-7.5122,0;8.0873,-.2446,0;7.2221,-4.13,0;.5465,-.8808,0;
Duplicates	CHEMBL5196706_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196706_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196706_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196706_p7.sdf