CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191352_p0 (2533667)

Formula C₃₁H₃₃N₃O₅

MW 527.62

InChIKey XAMUKOMSPIUFIL-OKPOJWAQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 72

Number_Heavy_Atoms 39

Number_Rings 5

Number_Bonds 76

Rotat_Bonds 11

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 8

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 4.04

logP 5.5599

PSA 108.06

MR 154.409

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -87.92483

PM7_Total_Energy_ev -6286.10787

PM7_Electronic_Energy_ev -63422.2071

PM7_Dipole_Debye 4.26354

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.892

PM7_LUMO_Energy_ev -0.681

PM7_COSMO_Area_square_ang 502.52

PM7_COSMO_Volue_cubic_ang 652.34

PM7_Electron_Affinity_ev 0.681

PM7_Ionization_Energy_ev 8.892

PM7_Energy_Gap_ev 8.211

PM7_Global_Hardness_ev 4.1055

PM7_Global_Softness_ev 0.24357569114602362

PM7_Chemical_Potential_ev -4.7865

PM7_Electronigativity_ev 4.7865

PM7_Back_Donation_Energy_ev -1.026375

PM7_Electrophilicity_ev 2.7902304530507855

OPENEYE_Name ~{N}-ethyl-5-[5-(2-ethylphenyl)-2,4-dihydroxy-phenyl]-4-[4-(morpholinomethyl)phenyl]isoxazole-3-carboxamide

SMILES c1ccc(c(c1)c2cc(c(cc2O)O)c3c(c(no3)C(=O)NCC)c4ccc(cc4)CN5CCOCC5)CC

Canonical_SMILES CCNC(=O)c1noc(c1c1ccc(cc1)CN1CCOCC1)c1cc(c(cc1O)O)c1ccccc1CC

InChI 1/C31H33N3O5/c1-3-21-7-5-6-8-23(21)24-17-25(27(36)18-26(24)35)30-28(29(33-39-30)31(37)32-4-2)22-11-9-20(10-12-22)19-34-13-15-38-16-14-34/h5-12,17-18,35-36H,3-4,13-16,19H2,1-2H3,(H,32,37)/f/h32H

InChI_3D 1S/C31H33N3O5/c1-3-21-7-5-6-8-23(21)24-17-25(27(36)18-26(24)35)30-28(29(33-39-30)31(37)32-4-2)22-11-9-20(10-12-22)19-34-13-15-38-16-14-34/h5-12,17-18,35-36H,3-4,13-16,19H2,1-2H3,(H,32,37)

AuxInfo 1/1/N:27,28,29,31,2,1,6,3,7,8,4,5,23,24,25,26,9,10,30,16,17,11,12,13,14,18,19,15,21,20,22,34,32,33,38,39,35,37,36/E:(9,10)(11,12)(13,14)(15,16)/F:m/E:m/rA:72nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;s5;;;s4d5;d3;d9s12;s9;s11;s7d8;d6s12;d10s13;s10d14;s14d15;s15;s21;;;s23;s24;;;s17s27;s16;s28;d21;s23s24s30;s22s31;d22;s20s32;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;s30;s30;s31;s31;s34;s38;s39;/rC:7.3199,-8.4293,0;7.1165,-9.4084,0;6.5775,-7.7593,0;0,-4.0104,0;1.735,-4.0104,0;6.161,-9.7207,0;0,-3.0052,0;1.735,-3.0052,0;3.3724,-7.2096,0;3.7887,-5.2481,0;.8675,-4.5079,0;5.622,-8.0715,0;4.323,-6.899,0;2.6262,-6.536,0;.8675,-6.2579,0;.8675,-2.4975,0;5.409,-9.0538,0;4.5349,-5.9216,0;2.8306,-5.5519,0;1.6757,-6.8467,0;.058,-6.8476,0;-.893,-6.5387,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;3.5079,-9.6751,0;-3.5383,-6.5901,0;4.4584,-9.3645,0;.8675,-1.4975,0;-2.5872,-6.899,0;.3665,-7.8005,0;.8675,-.4975,0;-1.6361,-7.2079,0;-1.1011,-5.5606,0;1.3711,-7.7996,0;.8675,1.5129,0;5.4868,-5.6152,0;2.0883,-4.8819,0;7.7951,-8.274,0;7.4891,-9.7418,0;6.6813,-7.2702,0;-.4326,-4.261,0;2.1677,-4.261,0;6.0594,-10.2102,0;-.4337,-2.7565,0;2.1688,-2.7565,0;3.2686,-7.6987,0;3.8947,-4.7595,0;-.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;3.6632,-10.1504,0;3.3526,-9.1999,0;3.0326,-9.8305,0;-3.6928,-7.0656,0;-3.3838,-6.1145,0;-4.0138,-6.4356,0;4.6138,-9.8397,0;4.3031,-8.8892,0;.3675,-1.4975,0;1.3675,-1.4975,0;-2.4327,-6.4235,0;-2.7417,-7.3746,0;-1.5321,-7.697,0;5.5921,-5.1264,0;1.6126,-5.0358,0;

Duplicates CHEMBL5191352_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191352_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191352_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191352_p0.sdf

Formula	C₃₁H₃₃N₃O₅
MW	527.62
InChIKey	XAMUKOMSPIUFIL-OKPOJWAQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	72
Number_Heavy_Atoms	39
Number_Rings	5
Number_Bonds	76
Rotat_Bonds	11
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	8
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	4.04
logP	5.5599
PSA	108.06
MR	154.409
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-87.92483
PM7_Total_Energy_ev	-6286.10787
PM7_Electronic_Energy_ev	-63422.2071
PM7_Dipole_Debye	4.26354
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.892
PM7_LUMO_Energy_ev	-0.681
PM7_COSMO_Area_square_ang	502.52
PM7_COSMO_Volue_cubic_ang	652.34
PM7_Electron_Affinity_ev	0.681
PM7_Ionization_Energy_ev	8.892
PM7_Energy_Gap_ev	8.211
PM7_Global_Hardness_ev	4.1055
PM7_Global_Softness_ev	0.24357569114602362
PM7_Chemical_Potential_ev	-4.7865
PM7_Electronigativity_ev	4.7865
PM7_Back_Donation_Energy_ev	-1.026375
PM7_Electrophilicity_ev	2.7902304530507855
OPENEYE_Name	~{N}-ethyl-5-[5-(2-ethylphenyl)-2,4-dihydroxy-phenyl]-4-[4-(morpholinomethyl)phenyl]isoxazole-3-carboxamide
SMILES	c1ccc(c(c1)c2cc(c(cc2O)O)c3c(c(no3)C(=O)NCC)c4ccc(cc4)CN5CCOCC5)CC
Canonical_SMILES	CCNC(=O)c1noc(c1c1ccc(cc1)CN1CCOCC1)c1cc(c(cc1O)O)c1ccccc1CC
InChI	1/C31H33N3O5/c1-3-21-7-5-6-8-23(21)24-17-25(27(36)18-26(24)35)30-28(29(33-39-30)31(37)32-4-2)22-11-9-20(10-12-22)19-34-13-15-38-16-14-34/h5-12,17-18,35-36H,3-4,13-16,19H2,1-2H3,(H,32,37)/f/h32H
InChI_3D	1S/C31H33N3O5/c1-3-21-7-5-6-8-23(21)24-17-25(27(36)18-26(24)35)30-28(29(33-39-30)31(37)32-4-2)22-11-9-20(10-12-22)19-34-13-15-38-16-14-34/h5-12,17-18,35-36H,3-4,13-16,19H2,1-2H3,(H,32,37)
AuxInfo	1/1/N:27,28,29,31,2,1,6,3,7,8,4,5,23,24,25,26,9,10,30,16,17,11,12,13,14,18,19,15,21,20,22,34,32,33,38,39,35,37,36/E:(9,10)(11,12)(13,14)(15,16)/F:m/E:m/rA:72nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;s5;;;s4d5;d3;d9s12;s9;s11;s7d8;d6s12;d10s13;s10d14;s14d15;s15;s21;;;s23;s24;;;s17s27;s16;s28;d21;s23s24s30;s22s31;d22;s20s32;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;s30;s30;s31;s31;s34;s38;s39;/rC:7.3199,-8.4293,0;7.1165,-9.4084,0;6.5775,-7.7593,0;0,-4.0104,0;1.735,-4.0104,0;6.161,-9.7207,0;0,-3.0052,0;1.735,-3.0052,0;3.3724,-7.2096,0;3.7887,-5.2481,0;.8675,-4.5079,0;5.622,-8.0715,0;4.323,-6.899,0;2.6262,-6.536,0;.8675,-6.2579,0;.8675,-2.4975,0;5.409,-9.0538,0;4.5349,-5.9216,0;2.8306,-5.5519,0;1.6757,-6.8467,0;.058,-6.8476,0;-.893,-6.5387,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;3.5079,-9.6751,0;-3.5383,-6.5901,0;4.4584,-9.3645,0;.8675,-1.4975,0;-2.5872,-6.899,0;.3665,-7.8005,0;.8675,-.4975,0;-1.6361,-7.2079,0;-1.1011,-5.5606,0;1.3711,-7.7996,0;.8675,1.5129,0;5.4868,-5.6152,0;2.0883,-4.8819,0;7.7951,-8.274,0;7.4891,-9.7418,0;6.6813,-7.2702,0;-.4326,-4.261,0;2.1677,-4.261,0;6.0594,-10.2102,0;-.4337,-2.7565,0;2.1688,-2.7565,0;3.2686,-7.6987,0;3.8947,-4.7595,0;-.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;3.6632,-10.1504,0;3.3526,-9.1999,0;3.0326,-9.8305,0;-3.6928,-7.0656,0;-3.3838,-6.1145,0;-4.0138,-6.4356,0;4.6138,-9.8397,0;4.3031,-8.8892,0;.3675,-1.4975,0;1.3675,-1.4975,0;-2.4327,-6.4235,0;-2.7417,-7.3746,0;-1.5321,-7.697,0;5.5921,-5.1264,0;1.6126,-5.0358,0;
Duplicates	CHEMBL5191352_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191352_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191352_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191352_p0.sdf