CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11881_p0 (9604)

Formula C₂₇H₃₃N₃O₅

MW 479.57

InChIKey WLYWTGDTMWWNNG-LBOYIXSDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 68

Number_Heavy_Atoms 35

Number_Rings 4

Number_Bonds 71

Rotat_Bonds 10

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 0

XLogP3 0

XLogP 3.1

logP 4.628

PSA 108.06

MR 138.47

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -120.15653

PM7_Total_Energy_ev -5795.21726

PM7_Electronic_Energy_ev -56090.03959

PM7_Dipole_Debye 4.21727

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.894

PM7_LUMO_Energy_ev -0.702

PM7_COSMO_Area_square_ang 464.1

PM7_COSMO_Volue_cubic_ang 597.68

PM7_Electron_Affinity_ev 0.702

PM7_Ionization_Energy_ev 8.894

PM7_Energy_Gap_ev 8.192

PM7_Global_Hardness_ev 4.096

PM7_Global_Softness_ev 0.244140625

PM7_Chemical_Potential_ev -4.798

PM7_Electronigativity_ev 4.798

PM7_Back_Donation_Energy_ev -1.024

PM7_Electrophilicity_ev 2.81015673828125

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

SMILES c1cc(ccc1c2c(onc2C(=O)NCC)c3cc(c(cc3O)O)C(C)(C)C)CN4CCOCC4

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

InChI 1/C27H33N3O5/c1-5-28-26(33)24-23(18-8-6-17(7-9-18)16-30-10-12-34-13-11-30)25(35-29-24)19-14-20(27(2,3)4)22(32)15-21(19)31/h6-9,14-15,31-32H,5,10-13,16H2,1-4H3,(H,28,33)/f/h28H

InChI_3D 1S/C27H33N3O5/c1-5-28-26(33)24-23(18-8-6-17(7-9-18)16-30-10-12-34-13-11-30)25(35-29-24)19-14-20(27(2,3)4)22(32)15-21(19)31/h6-9,14-15,31-32H,5,10-13,16H2,1-4H3,(H,28,33)

AuxInfo 1/1/N:21,22,23,24,26,3,4,1,2,17,18,19,20,5,6,25,10,7,8,11,12,13,9,15,14,16,27,30,28,29,34,35,31,33,32/E:(2,3,4)(6,7)(8,9)(10,11)(12,13)/F:m/E:m/rA:68nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;d5;s7;s3d4;s5;d6s8;s6d11;s8d9;s9;s15;;;s17;s18;;;;;s10;s21;s11s22s23s24;d15;s17s18s25;s16s26;d16;s14s28;s19s20;s12;s13;s1;s2;s3;s4;s5;s6;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s30;s34;s35;/rC:0,-5.5104,0;1.735,-5.5104,0;0,-4.5052,0;1.735,-4.5052,0;-1.8075,-6.8239,0;-3.3019,-8.1608,0;.8675,-6.0079,0;-1.6041,-7.8031,0;.8675,-7.7579,0;.8675,-3.9975,0;-2.763,-6.5117,0;-2.3465,-8.4731,0;-3.515,-7.1785,0;.0593,-8.3467,0;1.677,-8.3476,0;2.6281,-8.0387,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;2.9551,-10.6642,0;-2.1397,-4.5949,0;-3.3221,-3.8191,0;-4.0979,-5.0016,0;.8675,-2.2475,0;3.1631,-9.686,0;-3.1188,-4.7982,0;1.3685,-9.3005,0;.8675,-.4975,0;3.3711,-8.7079,0;2.8361,-7.0606,0;.3639,-9.2996,0;.8675,1.5129,0;-2.1388,-9.4513,0;-4.4656,-6.8679,0;-.4326,-5.761,0;2.1677,-5.761,0;-.4337,-4.2565,0;2.1688,-4.2565,0;-1.4349,-6.4905,0;-3.6731,-8.4958,0;-.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,-10.7682,0;2.466,-10.5602,0;2.8511,-11.1532,0;-2.038,-5.0844,0;-2.2414,-4.1053,0;-1.6501,-4.4932,0;-2.8326,-3.7174,0;-3.8117,-3.9208,0;-3.4238,-3.3296,0;-4.1996,-4.512,0;-3.9962,-5.4911,0;-4.5875,-5.1032,0;1.3675,-2.2475,0;.3675,-2.2475,0;2.674,-9.582,0;3.6522,-9.7901,0;3.8467,-8.5535,0;-2.5105,-9.7858,0;-4.8377,-7.2018,0;

Duplicates DB11881_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11881_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11881_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11881_p0.sdf

Formula	C₂₇H₃₃N₃O₅
MW	479.57
InChIKey	WLYWTGDTMWWNNG-LBOYIXSDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	68
Number_Heavy_Atoms	35
Number_Rings	4
Number_Bonds	71
Rotat_Bonds	10
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	0
XLogP3	0
XLogP	3.1
logP	4.628
PSA	108.06
MR	138.47
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-120.15653
PM7_Total_Energy_ev	-5795.21726
PM7_Electronic_Energy_ev	-56090.03959
PM7_Dipole_Debye	4.21727
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.894
PM7_LUMO_Energy_ev	-0.702
PM7_COSMO_Area_square_ang	464.1
PM7_COSMO_Volue_cubic_ang	597.68
PM7_Electron_Affinity_ev	0.702
PM7_Ionization_Energy_ev	8.894
PM7_Energy_Gap_ev	8.192
PM7_Global_Hardness_ev	4.096
PM7_Global_Softness_ev	0.244140625
PM7_Chemical_Potential_ev	-4.798
PM7_Electronigativity_ev	4.798
PM7_Back_Donation_Energy_ev	-1.024
PM7_Electrophilicity_ev	2.81015673828125
OPENEYE_Name	5-(5-~{tert}-butyl-2,4-dihydroxy-phenyl)-~{N}-ethyl-4-[4-(morpholinomethyl)phenyl]isoxazole-3-carboxamide
SMILES	c1cc(ccc1c2c(onc2C(=O)NCC)c3cc(c(cc3O)O)C(C)(C)C)CN4CCOCC4
Canonical_SMILES	CCNC(=O)c1noc(c1c1ccc(cc1)CN1CCOCC1)c1cc(c(cc1O)O)C(C)(C)C
InChI	1/C27H33N3O5/c1-5-28-26(33)24-23(18-8-6-17(7-9-18)16-30-10-12-34-13-11-30)25(35-29-24)19-14-20(27(2,3)4)22(32)15-21(19)31/h6-9,14-15,31-32H,5,10-13,16H2,1-4H3,(H,28,33)/f/h28H
InChI_3D	1S/C27H33N3O5/c1-5-28-26(33)24-23(18-8-6-17(7-9-18)16-30-10-12-34-13-11-30)25(35-29-24)19-14-20(27(2,3)4)22(32)15-21(19)31/h6-9,14-15,31-32H,5,10-13,16H2,1-4H3,(H,28,33)
AuxInfo	1/1/N:21,22,23,24,26,3,4,1,2,17,18,19,20,5,6,25,10,7,8,11,12,13,9,15,14,16,27,30,28,29,34,35,31,33,32/E:(2,3,4)(6,7)(8,9)(10,11)(12,13)/F:m/E:m/rA:68nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;d5;s7;s3d4;s5;d6s8;s6d11;s8d9;s9;s15;;;s17;s18;;;;;s10;s21;s11s22s23s24;d15;s17s18s25;s16s26;d16;s14s28;s19s20;s12;s13;s1;s2;s3;s4;s5;s6;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s30;s34;s35;/rC:0,-5.5104,0;1.735,-5.5104,0;0,-4.5052,0;1.735,-4.5052,0;-1.8075,-6.8239,0;-3.3019,-8.1608,0;.8675,-6.0079,0;-1.6041,-7.8031,0;.8675,-7.7579,0;.8675,-3.9975,0;-2.763,-6.5117,0;-2.3465,-8.4731,0;-3.515,-7.1785,0;.0593,-8.3467,0;1.677,-8.3476,0;2.6281,-8.0387,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;2.9551,-10.6642,0;-2.1397,-4.5949,0;-3.3221,-3.8191,0;-4.0979,-5.0016,0;.8675,-2.2475,0;3.1631,-9.686,0;-3.1188,-4.7982,0;1.3685,-9.3005,0;.8675,-.4975,0;3.3711,-8.7079,0;2.8361,-7.0606,0;.3639,-9.2996,0;.8675,1.5129,0;-2.1388,-9.4513,0;-4.4656,-6.8679,0;-.4326,-5.761,0;2.1677,-5.761,0;-.4337,-4.2565,0;2.1688,-4.2565,0;-1.4349,-6.4905,0;-3.6731,-8.4958,0;-.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,-10.7682,0;2.466,-10.5602,0;2.8511,-11.1532,0;-2.038,-5.0844,0;-2.2414,-4.1053,0;-1.6501,-4.4932,0;-2.8326,-3.7174,0;-3.8117,-3.9208,0;-3.4238,-3.3296,0;-4.1996,-4.512,0;-3.9962,-5.4911,0;-4.5875,-5.1032,0;1.3675,-2.2475,0;.3675,-2.2475,0;2.674,-9.582,0;3.6522,-9.7901,0;3.8467,-8.5535,0;-2.5105,-9.7858,0;-4.8377,-7.2018,0;
Duplicates	DB11881_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11881_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11881_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11881_p0.sdf