CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197802_p0 (2540697)

Formula C₃₀H₂₈F₃N₃O₆

MW 583.57

InChIKey ODDUDAUICYPGSR-ZYMSVLFVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 70

Number_Heavy_Atoms 42

Number_Rings 5

Number_Bonds 74

Rotat_Bonds 11

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 9

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 4.79

logP 5.8961

PSA 117.29

MR 151.319

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -268.10827

PM7_Total_Energy_ev -7788.20585

PM7_Electronic_Energy_ev -75440.02829

PM7_Dipole_Debye 5.17234

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.827

PM7_LUMO_Energy_ev -0.858

PM7_COSMO_Area_square_ang 507.88

PM7_COSMO_Volue_cubic_ang 662.44

PM7_Electron_Affinity_ev 0.858

PM7_Ionization_Energy_ev 8.827

PM7_Energy_Gap_ev 7.969

PM7_Global_Hardness_ev 3.9845

PM7_Global_Softness_ev 0.25097251850922325

PM7_Chemical_Potential_ev -4.8425

PM7_Electronigativity_ev 4.8425

PM7_Back_Donation_Energy_ev -0.996125

PM7_Electrophilicity_ev 2.942628466557912

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

SMILES c1cc(cc(c1)OC(F)(F)F)c2cc(c(cc2O)O)c3c(c(no3)C(=O)NCC)c4ccc(cc4)CN5CCOCC5

Canonical_SMILES CCNC(=O)c1noc(c1c1ccc(cc1)CN1CCOCC1)c1cc(c(cc1O)O)c1cccc(c1)OC(F)(F)F

InChI 1/C30H28F3N3O6/c1-2-34-29(39)27-26(19-8-6-18(7-9-19)17-36-10-12-40-13-11-36)28(42-35-27)23-15-22(24(37)16-25(23)38)20-4-3-5-21(14-20)41-30(31,32)33/h3-9,14-16,37-38H,2,10-13,17H2,1H3,(H,34,39)/f/h34H

InChI_3D 1S/C30H28F3N3O6/c1-2-34-29(39)27-26(19-8-6-18(7-9-19)17-36-10-12-40-13-11-36)28(42-35-27)23-15-22(24(37)16-25(23)38)20-4-3-5-21(14-20)41-30(31,32)33/h3-9,14-16,37-38H,2,10-13,17H2,1H3,(H,34,39)

AuxInfo 1/1/N:27,29,1,2,7,5,6,3,4,23,24,25,26,9,8,10,28,16,11,12,17,13,14,18,19,15,21,20,22,30,40,41,42,33,31,32,37,38,34,36,39,35/E:(6,7)(8,9)(10,11)(12,13)(31,32,33)/F:m/E:m/rA:70nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;s1;;;;s3d4;s2d9;d8s12;s8;s11;s5d6;d7s9;d10s13;s10d14;s14d15;s15;s21;;;s23;s24;;s16;s27;;d21;s23s24s28;s22s29;d22;s20s31;s25s26;s18;s19;s17s30;s30;s30;s30;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s27;s28;s28;s29;s29;s33;s37;s38;/rC:-5.0274,-7.9293,0;-4.2822,-7.2625,0;0,-4.0104,0;1.735,-4.0104,0;0,-3.0052,0;1.735,-3.0052,0;-4.8187,-8.9126,0;-1.6374,-7.2096,0;-3.1215,-8.5523,0;-2.0537,-5.2481,0;.8675,-4.5079,0;-3.3303,-7.569,0;-2.588,-6.899,0;-.8912,-6.5361,0;.8675,-6.2579,0;.8675,-2.4975,0;-3.8646,-9.2291,0;-2.7999,-5.9216,0;-1.0956,-5.5519,0;.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;2.9551,-9.1642,0;.8675,-1.4975,0;3.1631,-8.186,0;-4.2445,-11.6099,0;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;-3.7518,-5.6152,0;-.3533,-4.8819,0;-3.5012,-10.9409,0;-4.9134,-10.8666,0;-3.5755,-12.3532,0;-4.9878,-12.2789,0;-5.5027,-7.774,0;-4.386,-6.7734,0;-.4326,-4.261,0;2.1677,-4.261,0;-.4337,-2.7565,0;2.1688,-2.7565,0;-5.1913,-9.246,0;-1.5335,-7.6987,0;-2.6456,-8.7055,0;-2.1597,-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;3.4442,-9.2682,0;2.466,-9.0602,0;2.8511,-9.6532,0;.3675,-1.4975,0;1.3675,-1.4975,0;2.674,-8.082,0;3.6522,-8.2901,0;3.8467,-7.0535,0;-3.8571,-5.1264,0;.1224,-5.0358,0;

Duplicates CHEMBL5197802_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197802_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197802_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197802_p0.sdf

Formula	C₃₀H₂₈F₃N₃O₆
MW	583.57
InChIKey	ODDUDAUICYPGSR-ZYMSVLFVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	70
Number_Heavy_Atoms	42
Number_Rings	5
Number_Bonds	74
Rotat_Bonds	11
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	9
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	4.79
logP	5.8961
PSA	117.29
MR	151.319
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-268.10827
PM7_Total_Energy_ev	-7788.20585
PM7_Electronic_Energy_ev	-75440.02829
PM7_Dipole_Debye	5.17234
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.827
PM7_LUMO_Energy_ev	-0.858
PM7_COSMO_Area_square_ang	507.88
PM7_COSMO_Volue_cubic_ang	662.44
PM7_Electron_Affinity_ev	0.858
PM7_Ionization_Energy_ev	8.827
PM7_Energy_Gap_ev	7.969
PM7_Global_Hardness_ev	3.9845
PM7_Global_Softness_ev	0.25097251850922325
PM7_Chemical_Potential_ev	-4.8425
PM7_Electronigativity_ev	4.8425
PM7_Back_Donation_Energy_ev	-0.996125
PM7_Electrophilicity_ev	2.942628466557912
OPENEYE_Name	5-[2,4-dihydroxy-5-[3-(trifluoromethoxy)phenyl]phenyl]-~{N}-ethyl-4-[4-(morpholinomethyl)phenyl]isoxazole-3-carboxamide
SMILES	c1cc(cc(c1)OC(F)(F)F)c2cc(c(cc2O)O)c3c(c(no3)C(=O)NCC)c4ccc(cc4)CN5CCOCC5
Canonical_SMILES	CCNC(=O)c1noc(c1c1ccc(cc1)CN1CCOCC1)c1cc(c(cc1O)O)c1cccc(c1)OC(F)(F)F
InChI	1/C30H28F3N3O6/c1-2-34-29(39)27-26(19-8-6-18(7-9-19)17-36-10-12-40-13-11-36)28(42-35-27)23-15-22(24(37)16-25(23)38)20-4-3-5-21(14-20)41-30(31,32)33/h3-9,14-16,37-38H,2,10-13,17H2,1H3,(H,34,39)/f/h34H
InChI_3D	1S/C30H28F3N3O6/c1-2-34-29(39)27-26(19-8-6-18(7-9-19)17-36-10-12-40-13-11-36)28(42-35-27)23-15-22(24(37)16-25(23)38)20-4-3-5-21(14-20)41-30(31,32)33/h3-9,14-16,37-38H,2,10-13,17H2,1H3,(H,34,39)
AuxInfo	1/1/N:27,29,1,2,7,5,6,3,4,23,24,25,26,9,8,10,28,16,11,12,17,13,14,18,19,15,21,20,22,30,40,41,42,33,31,32,37,38,34,36,39,35/E:(6,7)(8,9)(10,11)(12,13)(31,32,33)/F:m/E:m/rA:70nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOFFFHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;s1;;;;s3d4;s2d9;d8s12;s8;s11;s5d6;d7s9;d10s13;s10d14;s14d15;s15;s21;;;s23;s24;;s16;s27;;d21;s23s24s28;s22s29;d22;s20s31;s25s26;s18;s19;s17s30;s30;s30;s30;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s27;s28;s28;s29;s29;s33;s37;s38;/rC:-5.0274,-7.9293,0;-4.2822,-7.2625,0;0,-4.0104,0;1.735,-4.0104,0;0,-3.0052,0;1.735,-3.0052,0;-4.8187,-8.9126,0;-1.6374,-7.2096,0;-3.1215,-8.5523,0;-2.0537,-5.2481,0;.8675,-4.5079,0;-3.3303,-7.569,0;-2.588,-6.899,0;-.8912,-6.5361,0;.8675,-6.2579,0;.8675,-2.4975,0;-3.8646,-9.2291,0;-2.7999,-5.9216,0;-1.0956,-5.5519,0;.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;2.9551,-9.1642,0;.8675,-1.4975,0;3.1631,-8.186,0;-4.2445,-11.6099,0;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;-3.7518,-5.6152,0;-.3533,-4.8819,0;-3.5012,-10.9409,0;-4.9134,-10.8666,0;-3.5755,-12.3532,0;-4.9878,-12.2789,0;-5.5027,-7.774,0;-4.386,-6.7734,0;-.4326,-4.261,0;2.1677,-4.261,0;-.4337,-2.7565,0;2.1688,-2.7565,0;-5.1913,-9.246,0;-1.5335,-7.6987,0;-2.6456,-8.7055,0;-2.1597,-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;3.4442,-9.2682,0;2.466,-9.0602,0;2.8511,-9.6532,0;.3675,-1.4975,0;1.3675,-1.4975,0;2.674,-8.082,0;3.6522,-8.2901,0;3.8467,-7.0535,0;-3.8571,-5.1264,0;.1224,-5.0358,0;
Duplicates	CHEMBL5197802_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197802_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197802_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197802_p0.sdf