CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186202 (2528031)

Formula C₂₄H₂₇N₃O₆

MW 453.49

InChIKey JSIJBRDJNIBYTO-SPEPDGBUNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 33

Number_Rings 3

Number_Bonds 62

Rotat_Bonds 12

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 9

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 1.38

logP 2.6513

PSA 120.36

MR 124.254

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -101.89188

PM7_Total_Energy_ev -5639.37322

PM7_Electronic_Energy_ev -48810.1687

PM7_Dipole_Debye 6.38849

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.12

PM7_LUMO_Energy_ev -0.228

PM7_COSMO_Area_square_ang 456.68

PM7_COSMO_Volue_cubic_ang 548.2

PM7_Electron_Affinity_ev 0.228

PM7_Ionization_Energy_ev 8.12

PM7_Energy_Gap_ev 7.892

PM7_Global_Hardness_ev 3.946

PM7_Global_Softness_ev 0.25342118601115055

PM7_Chemical_Potential_ev -4.174

PM7_Electronigativity_ev 4.174

PM7_Back_Donation_Energy_ev -0.9865

PM7_Electrophilicity_ev 2.2075869234668017

OPENEYE_Name 5-[5-(hydroxyamino)-5-oxo-pent-1-ynyl]-~{N}-[(3-hydroxy-4-methoxy-phenyl)methyl]-2-morpholino-benzamide

SMILES C(#CCCC(=O)NO)c1ccc(c(c1)C(=O)NCc2ccc(c(c2)O)OC)N3CCOCC3

Canonical_SMILES ONC(=O)CCC#Cc1ccc(c(c1)C(=O)NCc1ccc(c(c1)O)OC)N1CCOCC1

InChI 1/C24H27N3O6/c1-32-22-9-7-18(15-21(22)28)16-25-24(30)19-14-17(4-2-3-5-23(29)26-31)6-8-20(19)27-10-12-33-13-11-27/h6-9,14-15,28,31H,3,5,10-13,16H2,1H3,(H,25,30)(H,26,29)/f/h25-26H

InChI_3D 1S/C24H27N3O6/c1-32-22-9-7-18(15-21(22)28)16-25-24(30)19-14-17(4-2-3-5-23(29)26-31)6-8-20(19)27-10-12-33-13-11-27/h6-9,14-15,28,31H,3,5,10-13,16H2,1H3,(H,25,30)(H,26,29)

AuxInfo 1/1/N:21,2,22,1,24,3,4,5,6,17,18,19,20,7,8,23,9,11,10,12,14,13,16,15,26,27,25,31,29,28,32,33,30/E:(10,11)(12,13)/F:m/E:m/rA:60nCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;;d3;d4;;;s1s3d7;s7;s4d8;s5d10;s6;s8d13;s10;;;;s17;s18;;s2;s11;s16s22;s12s17s18;s15s23;s16;d15;d16;s19s20;s14;s27;s13s21;s3;s4;s5;s6;s7;s8;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s26;s27;s31;s32;/rC:.8675,-4.5079,0;.8675,-5.5079,0;0,-3.0104,0;5.8571,.3577,0;0,-2.0052,0;6.7224,.8589,0;1.735,-3.0104,0;6.7224,-1.1462,0;.8675,-3.5079,0;1.735,-2.0052,0;5.8527,-.6423,0;.8675,-1.4975,0;7.5922,.355,0;7.5966,-.6501,0;3.2531,-1.1347,0;.8675,-8.5079,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;9.3242,.3575,0;.8675,-6.5079,0;4.9852,-1.1398,0;.8675,-7.5079,0;.8675,-.4975,0;4.1177,-1.6372,0;1.7335,-9.0079,0;3.2561,-.1347,0;.0015,-9.0079,0;.8675,1.5129,0;8.4619,-1.1514,0;1.7335,-10.0079,0;8.4575,.8563,0;-.4326,-3.261,0;5.4244,.6083,0;-.4337,-1.7565,0;6.7224,1.3589,0;2.1677,-3.261,0;6.7202,-1.6462,0;-.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;9.0749,-.0759,0;9.5736,.7909,0;9.7576,.1081,0;1.3675,-6.5079,0;.3675,-6.5079,0;4.7364,-.706,0;5.2339,-1.5735,0;.3675,-7.5079,0;1.3675,-7.5079,0;4.1162,-2.1372,0;2.1665,-8.7579,0;8.4611,-1.6514,0;2.1665,-10.2579,0;

Duplicates CHEMBL5186202

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186202.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186202.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186202.sdf

Formula	C₂₄H₂₇N₃O₆
MW	453.49
InChIKey	JSIJBRDJNIBYTO-SPEPDGBUNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	33
Number_Rings	3
Number_Bonds	62
Rotat_Bonds	12
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	9
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	1.38
logP	2.6513
PSA	120.36
MR	124.254
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-101.89188
PM7_Total_Energy_ev	-5639.37322
PM7_Electronic_Energy_ev	-48810.1687
PM7_Dipole_Debye	6.38849
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.12
PM7_LUMO_Energy_ev	-0.228
PM7_COSMO_Area_square_ang	456.68
PM7_COSMO_Volue_cubic_ang	548.2
PM7_Electron_Affinity_ev	0.228
PM7_Ionization_Energy_ev	8.12
PM7_Energy_Gap_ev	7.892
PM7_Global_Hardness_ev	3.946
PM7_Global_Softness_ev	0.25342118601115055
PM7_Chemical_Potential_ev	-4.174
PM7_Electronigativity_ev	4.174
PM7_Back_Donation_Energy_ev	-0.9865
PM7_Electrophilicity_ev	2.2075869234668017
OPENEYE_Name	5-[5-(hydroxyamino)-5-oxo-pent-1-ynyl]-~{N}-[(3-hydroxy-4-methoxy-phenyl)methyl]-2-morpholino-benzamide
SMILES	C(#CCCC(=O)NO)c1ccc(c(c1)C(=O)NCc2ccc(c(c2)O)OC)N3CCOCC3
Canonical_SMILES	ONC(=O)CCC#Cc1ccc(c(c1)C(=O)NCc1ccc(c(c1)O)OC)N1CCOCC1
InChI	1/C24H27N3O6/c1-32-22-9-7-18(15-21(22)28)16-25-24(30)19-14-17(4-2-3-5-23(29)26-31)6-8-20(19)27-10-12-33-13-11-27/h6-9,14-15,28,31H,3,5,10-13,16H2,1H3,(H,25,30)(H,26,29)/f/h25-26H
InChI_3D	1S/C24H27N3O6/c1-32-22-9-7-18(15-21(22)28)16-25-24(30)19-14-17(4-2-3-5-23(29)26-31)6-8-20(19)27-10-12-33-13-11-27/h6-9,14-15,28,31H,3,5,10-13,16H2,1H3,(H,25,30)(H,26,29)
AuxInfo	1/1/N:21,2,22,1,24,3,4,5,6,17,18,19,20,7,8,23,9,11,10,12,14,13,16,15,26,27,25,31,29,28,32,33,30/E:(10,11)(12,13)/F:m/E:m/rA:60nCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;;d3;d4;;;s1s3d7;s7;s4d8;s5d10;s6;s8d13;s10;;;;s17;s18;;s2;s11;s16s22;s12s17s18;s15s23;s16;d15;d16;s19s20;s14;s27;s13s21;s3;s4;s5;s6;s7;s8;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s26;s27;s31;s32;/rC:.8675,-4.5079,0;.8675,-5.5079,0;0,-3.0104,0;5.8571,.3577,0;0,-2.0052,0;6.7224,.8589,0;1.735,-3.0104,0;6.7224,-1.1462,0;.8675,-3.5079,0;1.735,-2.0052,0;5.8527,-.6423,0;.8675,-1.4975,0;7.5922,.355,0;7.5966,-.6501,0;3.2531,-1.1347,0;.8675,-8.5079,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;9.3242,.3575,0;.8675,-6.5079,0;4.9852,-1.1398,0;.8675,-7.5079,0;.8675,-.4975,0;4.1177,-1.6372,0;1.7335,-9.0079,0;3.2561,-.1347,0;.0015,-9.0079,0;.8675,1.5129,0;8.4619,-1.1514,0;1.7335,-10.0079,0;8.4575,.8563,0;-.4326,-3.261,0;5.4244,.6083,0;-.4337,-1.7565,0;6.7224,1.3589,0;2.1677,-3.261,0;6.7202,-1.6462,0;-.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;9.0749,-.0759,0;9.5736,.7909,0;9.7576,.1081,0;1.3675,-6.5079,0;.3675,-6.5079,0;4.7364,-.706,0;5.2339,-1.5735,0;.3675,-7.5079,0;1.3675,-7.5079,0;4.1162,-2.1372,0;2.1665,-8.7579,0;8.4611,-1.6514,0;2.1665,-10.2579,0;
Duplicates	CHEMBL5186202
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186202.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186202.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186202.sdf