CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187523_p0 (2529443)

Formula C₃₃H₃₇N₃O₅

MW 555.67

InChIKey JXXWADQKHAVTIA-ZYMSVLFVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 78

Number_Heavy_Atoms 41

Number_Rings 5

Number_Bonds 82

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 4.96

logP 6.295

PSA 108.06

MR 163.906

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -98.47219

PM7_Total_Energy_ev -6586.00026

PM7_Electronic_Energy_ev -69077.11639

PM7_Dipole_Debye 3.56455

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.863

PM7_LUMO_Energy_ev -0.745

PM7_COSMO_Area_square_ang 534.35

PM7_COSMO_Volue_cubic_ang 696.1

PM7_Electron_Affinity_ev 0.745

PM7_Ionization_Energy_ev 8.863

PM7_Energy_Gap_ev 8.118

PM7_Global_Hardness_ev 4.059

PM7_Global_Softness_ev 0.2463661000246366

PM7_Chemical_Potential_ev -4.804

PM7_Electronigativity_ev 4.804

PM7_Back_Donation_Energy_ev -1.01475

PM7_Electrophilicity_ev 2.842869672333087

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

SMILES c1cc(ccc1c2c(onc2C(=O)NCC)c3cc(c(cc3O)O)c4ccc(cc4)C(C)(C)C)CN5CCOCC5

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

InChI 1/C33H37N3O5/c1-5-34-32(39)30-29(23-8-6-21(7-9-23)20-36-14-16-40-17-15-36)31(41-35-30)26-18-25(27(37)19-28(26)38)22-10-12-24(13-11-22)33(2,3)4/h6-13,18-19,37-38H,5,14-17,20H2,1-4H3,(H,34,39)/f/h34H

InChI_3D 1S/C33H37N3O5/c1-5-34-32(39)30-29(23-8-6-21(7-9-23)20-36-14-16-40-17-15-36)31(41-35-30)26-18-25(27(37)19-28(26)38)22-10-12-24(13-11-22)33(2,3)4/h6-13,18-19,37-38H,5,14-17,20H2,1-4H3,(H,34,39)

AuxInfo 1/1/N:27,28,29,30,32,5,6,1,2,3,4,7,8,23,24,25,26,9,10,31,16,11,12,17,13,14,18,19,15,21,20,22,33,36,34,35,40,41,37,39,38/E:(2,3,4)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)/F:m/E:m/rA:78nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;;;s3d4;s1d2;d9s11;s9;s12;s5d6;s7d8;d10s13;s10d14;s14d15;s15;s21;;;s23;s24;;;;;s16;s27;s17s28s29s30;d21;s23s24s31;s22s32;d22;s20s34;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;s30;s31;s31;s32;s32;s36;s40;s41;/rC:0,-4.0104,0;1.735,-4.0104,0;6.5726,-7.7609,0;5.4101,-9.0488,0;0,-3.0052,0;1.735,-3.0052,0;7.3188,-8.4344,0;6.1563,-9.7224,0;3.3724,-7.2096,0;3.7887,-5.2481,0;5.622,-8.0715,0;.8675,-4.5079,0;4.323,-6.899,0;2.6262,-6.536,0;.8675,-6.2579,0;.8675,-2.4975,0;7.1144,-9.4186,0;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;-3.5383,-6.5901,0;9.0835,-9.8488,0;7.7434,-11.3335,0;9.1558,-11.2612,0;.8675,-1.4975,0;-2.5872,-6.899,0;8.4135,-10.5912,0;.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;-.4326,-4.261,0;2.1677,-4.261,0;6.6764,-7.2718,0;4.9341,-9.2021,0;-.4337,-2.7565,0;2.1688,-2.7565,0;7.794,-8.2791,0;6.0503,-10.211,0;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;-3.6928,-7.0656,0;-3.3838,-6.1145,0;-4.0138,-6.4356,0;8.7123,-9.5138,0;9.4547,-10.1838,0;9.4185,-9.4777,0;8.1146,-11.6685,0;7.3723,-10.9985,0;7.4084,-11.7046,0;8.8208,-11.6324,0;9.4908,-10.89,0;9.527,-11.5962,0;.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 CHEMBL5187523_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187523_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187523_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187523_p0.sdf

Formula	C₃₃H₃₇N₃O₅
MW	555.67
InChIKey	JXXWADQKHAVTIA-ZYMSVLFVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	78
Number_Heavy_Atoms	41
Number_Rings	5
Number_Bonds	82
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	4.96
logP	6.295
PSA	108.06
MR	163.906
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-98.47219
PM7_Total_Energy_ev	-6586.00026
PM7_Electronic_Energy_ev	-69077.11639
PM7_Dipole_Debye	3.56455
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.863
PM7_LUMO_Energy_ev	-0.745
PM7_COSMO_Area_square_ang	534.35
PM7_COSMO_Volue_cubic_ang	696.1
PM7_Electron_Affinity_ev	0.745
PM7_Ionization_Energy_ev	8.863
PM7_Energy_Gap_ev	8.118
PM7_Global_Hardness_ev	4.059
PM7_Global_Softness_ev	0.2463661000246366
PM7_Chemical_Potential_ev	-4.804
PM7_Electronigativity_ev	4.804
PM7_Back_Donation_Energy_ev	-1.01475
PM7_Electrophilicity_ev	2.842869672333087
OPENEYE_Name	5-[5-(4-~{tert}-butylphenyl)-2,4-dihydroxy-phenyl]-~{N}-ethyl-4-[4-(morpholinomethyl)phenyl]isoxazole-3-carboxamide
SMILES	c1cc(ccc1c2c(onc2C(=O)NCC)c3cc(c(cc3O)O)c4ccc(cc4)C(C)(C)C)CN5CCOCC5
Canonical_SMILES	CCNC(=O)c1noc(c1c1ccc(cc1)CN1CCOCC1)c1cc(c2ccc(cc2)C(C)(C)C)c(cc1O)O
InChI	1/C33H37N3O5/c1-5-34-32(39)30-29(23-8-6-21(7-9-23)20-36-14-16-40-17-15-36)31(41-35-30)26-18-25(27(37)19-28(26)38)22-10-12-24(13-11-22)33(2,3)4/h6-13,18-19,37-38H,5,14-17,20H2,1-4H3,(H,34,39)/f/h34H
InChI_3D	1S/C33H37N3O5/c1-5-34-32(39)30-29(23-8-6-21(7-9-23)20-36-14-16-40-17-15-36)31(41-35-30)26-18-25(27(37)19-28(26)38)22-10-12-24(13-11-22)33(2,3)4/h6-13,18-19,37-38H,5,14-17,20H2,1-4H3,(H,34,39)
AuxInfo	1/1/N:27,28,29,30,32,5,6,1,2,3,4,7,8,23,24,25,26,9,10,31,16,11,12,17,13,14,18,19,15,21,20,22,33,36,34,35,40,41,37,39,38/E:(2,3,4)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)/F:m/E:m/rA:78nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;;;s3d4;s1d2;d9s11;s9;s12;s5d6;s7d8;d10s13;s10d14;s14d15;s15;s21;;;s23;s24;;;;;s16;s27;s17s28s29s30;d21;s23s24s31;s22s32;d22;s20s34;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;s30;s31;s31;s32;s32;s36;s40;s41;/rC:0,-4.0104,0;1.735,-4.0104,0;6.5726,-7.7609,0;5.4101,-9.0488,0;0,-3.0052,0;1.735,-3.0052,0;7.3188,-8.4344,0;6.1563,-9.7224,0;3.3724,-7.2096,0;3.7887,-5.2481,0;5.622,-8.0715,0;.8675,-4.5079,0;4.323,-6.899,0;2.6262,-6.536,0;.8675,-6.2579,0;.8675,-2.4975,0;7.1144,-9.4186,0;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;-3.5383,-6.5901,0;9.0835,-9.8488,0;7.7434,-11.3335,0;9.1558,-11.2612,0;.8675,-1.4975,0;-2.5872,-6.899,0;8.4135,-10.5912,0;.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;-.4326,-4.261,0;2.1677,-4.261,0;6.6764,-7.2718,0;4.9341,-9.2021,0;-.4337,-2.7565,0;2.1688,-2.7565,0;7.794,-8.2791,0;6.0503,-10.211,0;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;-3.6928,-7.0656,0;-3.3838,-6.1145,0;-4.0138,-6.4356,0;8.7123,-9.5138,0;9.4547,-10.1838,0;9.4185,-9.4777,0;8.1146,-11.6685,0;7.3723,-10.9985,0;7.4084,-11.7046,0;8.8208,-11.6324,0;9.4908,-10.89,0;9.527,-11.5962,0;.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	CHEMBL5187523_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187523_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187523_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187523_p0.sdf