CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188251_p0 (2530215)

Formula C₃₁H₃₃N₃O₅

MW 527.62

InChIKey FKTJSFFERIFPKH-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 -88.80105

PM7_Total_Energy_ev -6286.18831

PM7_Electronic_Energy_ev -62666.80347

PM7_Dipole_Debye 4.72554

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.892

PM7_LUMO_Energy_ev -0.792

PM7_COSMO_Area_square_ang 516.53

PM7_COSMO_Volue_cubic_ang 647.01

PM7_Electron_Affinity_ev 0.792

PM7_Ionization_Energy_ev 8.892

PM7_Energy_Gap_ev 8.1

PM7_Global_Hardness_ev 4.05

PM7_Global_Softness_ev 0.24691358024691357

PM7_Chemical_Potential_ev -4.842

PM7_Electronigativity_ev 4.842

PM7_Back_Donation_Energy_ev -1.0125

PM7_Electrophilicity_ev 2.89444

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

SMILES c1cc(ccc1c2cc(c(cc2O)O)c3c(c(no3)C(=O)NCC)c4ccc(cc4)CN5CCOCC5)CC

Canonical_SMILES CCNC(=O)c1noc(c1c1ccc(cc1)CN1CCOCC1)c1cc(c2ccc(cc2)CC)c(cc1O)O

InChI 1/C31H33N3O5/c1-3-20-5-9-22(10-6-20)24-17-25(27(36)18-26(24)35)30-28(29(33-39-30)31(37)32-4-2)23-11-7-21(8-12-23)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/c1-3-20-5-9-22(10-6-20)24-17-25(27(36)18-26(24)35)30-28(29(33-39-30)31(37)32-4-2)23-11-7-21(8-12-23)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:27,28,29,31,5,6,7,8,1,2,3,4,23,24,25,26,9,10,30,16,17,11,12,13,14,18,19,15,21,20,22,34,32,33,38,39,35,37,36/E:(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/F:m/E:m/rA:72nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;;;s1d2;s3d4;d9s11;s9;s12;s5d6;s7d8;d10s13;s10d14;s14d15;s15;s21;;;s23;s24;;;s16s27;s17;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:-3.9129,-3.7183,0;-2.2142,-3.3655,0;1.735,-4.0104,0;0,-4.0104,0;-4.1173,-2.7341,0;-2.4186,-2.3813,0;1.735,-3.0052,0;0,-3.0052,0;-1.8085,-5.3189,0;-3.3029,-6.6559,0;-2.9624,-4.029,0;.8675,-4.5079,0;-2.759,-5.0081,0;-1.6041,-6.3031,0;.8675,-6.2579,0;-3.3712,-2.0606,0;.8675,-2.4975,0;-3.5073,-5.6717,0;-2.3502,-6.9765,0;.0593,-6.8467,0;1.677,-6.8476,0;2.6281,-6.5387,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;-3.7778,-.1024,0;2.9551,-9.1642,0;-3.5745,-1.0815,0;.8675,-1.4975,0;3.1631,-8.186,0;1.3685,-7.8005,0;.8675,-.4975,0;3.3711,-7.2079,0;2.8361,-5.5606,0;.3639,-7.7996,0;.8675,1.5129,0;-4.4564,-5.3568,0;-2.1469,-7.9557,0;-4.2856,-4.0517,0;-1.7396,-3.523,0;2.1677,-4.261,0;-.4326,-4.261,0;-4.5926,-2.5788,0;-2.0444,-2.0496,0;2.1688,-2.7565,0;-.4337,-2.7565,0;-1.4358,-4.9855,0;-3.677,-6.9876,0;-.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;-3.2883,-.0008,0;-4.2674,-.2041,0;-3.8795,.3871,0;3.4442,-9.2682,0;2.466,-9.0602,0;2.8511,-9.6532,0;-3.0849,-.9799,0;-4.0641,-1.1832,0;.3675,-1.4975,0;1.3675,-1.4975,0;2.674,-8.082,0;3.6522,-8.2901,0;3.8467,-7.0535,0;-4.83,-5.6891,0;-1.6721,-8.1124,0;

Duplicates CHEMBL5188251_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188251_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188251_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188251_p0.sdf

Formula	C₃₁H₃₃N₃O₅
MW	527.62
InChIKey	FKTJSFFERIFPKH-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	-88.80105
PM7_Total_Energy_ev	-6286.18831
PM7_Electronic_Energy_ev	-62666.80347
PM7_Dipole_Debye	4.72554
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.892
PM7_LUMO_Energy_ev	-0.792
PM7_COSMO_Area_square_ang	516.53
PM7_COSMO_Volue_cubic_ang	647.01
PM7_Electron_Affinity_ev	0.792
PM7_Ionization_Energy_ev	8.892
PM7_Energy_Gap_ev	8.1
PM7_Global_Hardness_ev	4.05
PM7_Global_Softness_ev	0.24691358024691357
PM7_Chemical_Potential_ev	-4.842
PM7_Electronigativity_ev	4.842
PM7_Back_Donation_Energy_ev	-1.0125
PM7_Electrophilicity_ev	2.89444
OPENEYE_Name	~{N}-ethyl-5-[5-(4-ethylphenyl)-2,4-dihydroxy-phenyl]-4-[4-(morpholinomethyl)phenyl]isoxazole-3-carboxamide
SMILES	c1cc(ccc1c2cc(c(cc2O)O)c3c(c(no3)C(=O)NCC)c4ccc(cc4)CN5CCOCC5)CC
Canonical_SMILES	CCNC(=O)c1noc(c1c1ccc(cc1)CN1CCOCC1)c1cc(c2ccc(cc2)CC)c(cc1O)O
InChI	1/C31H33N3O5/c1-3-20-5-9-22(10-6-20)24-17-25(27(36)18-26(24)35)30-28(29(33-39-30)31(37)32-4-2)23-11-7-21(8-12-23)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/c1-3-20-5-9-22(10-6-20)24-17-25(27(36)18-26(24)35)30-28(29(33-39-30)31(37)32-4-2)23-11-7-21(8-12-23)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:27,28,29,31,5,6,7,8,1,2,3,4,23,24,25,26,9,10,30,16,17,11,12,13,14,18,19,15,21,20,22,34,32,33,38,39,35,37,36/E:(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/F:m/E:m/rA:72nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;;;s1d2;s3d4;d9s11;s9;s12;s5d6;s7d8;d10s13;s10d14;s14d15;s15;s21;;;s23;s24;;;s16s27;s17;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:-3.9129,-3.7183,0;-2.2142,-3.3655,0;1.735,-4.0104,0;0,-4.0104,0;-4.1173,-2.7341,0;-2.4186,-2.3813,0;1.735,-3.0052,0;0,-3.0052,0;-1.8085,-5.3189,0;-3.3029,-6.6559,0;-2.9624,-4.029,0;.8675,-4.5079,0;-2.759,-5.0081,0;-1.6041,-6.3031,0;.8675,-6.2579,0;-3.3712,-2.0606,0;.8675,-2.4975,0;-3.5073,-5.6717,0;-2.3502,-6.9765,0;.0593,-6.8467,0;1.677,-6.8476,0;2.6281,-6.5387,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;-3.7778,-.1024,0;2.9551,-9.1642,0;-3.5745,-1.0815,0;.8675,-1.4975,0;3.1631,-8.186,0;1.3685,-7.8005,0;.8675,-.4975,0;3.3711,-7.2079,0;2.8361,-5.5606,0;.3639,-7.7996,0;.8675,1.5129,0;-4.4564,-5.3568,0;-2.1469,-7.9557,0;-4.2856,-4.0517,0;-1.7396,-3.523,0;2.1677,-4.261,0;-.4326,-4.261,0;-4.5926,-2.5788,0;-2.0444,-2.0496,0;2.1688,-2.7565,0;-.4337,-2.7565,0;-1.4358,-4.9855,0;-3.677,-6.9876,0;-.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;-3.2883,-.0008,0;-4.2674,-.2041,0;-3.8795,.3871,0;3.4442,-9.2682,0;2.466,-9.0602,0;2.8511,-9.6532,0;-3.0849,-.9799,0;-4.0641,-1.1832,0;.3675,-1.4975,0;1.3675,-1.4975,0;2.674,-8.082,0;3.6522,-8.2901,0;3.8467,-7.0535,0;-4.83,-5.6891,0;-1.6721,-8.1124,0;
Duplicates	CHEMBL5188251_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188251_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188251_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188251_p0.sdf