CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197580 (2540461)

Formula C₂₀H₂₃N₃O₆

MW 401.42

InChIKey KBXJLLKIKXLAOI-XBTAAFKLNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 29

Number_Rings 3

Number_Bonds 54

Rotat_Bonds 10

Unbranched_Chain 2

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 0.35

logP 2.1332

PSA 120.36

MR 107.086

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -147.01236

PM7_Total_Energy_ev -5095.15022

PM7_Electronic_Energy_ev -41777.58165

PM7_Dipole_Debye 2.97082

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.553

PM7_LUMO_Energy_ev -0.672

PM7_COSMO_Area_square_ang 389.29

PM7_COSMO_Volue_cubic_ang 469.26

PM7_Electron_Affinity_ev 0.672

PM7_Ionization_Energy_ev 8.553

PM7_Energy_Gap_ev 7.881

PM7_Global_Hardness_ev 3.9405

PM7_Global_Softness_ev 0.2537749016622256

PM7_Chemical_Potential_ev -4.6125

PM7_Electronigativity_ev 4.6125

PM7_Back_Donation_Energy_ev -0.985125

PM7_Electrophilicity_ev 2.699550342596117

OPENEYE_Name 5-(hydroxycarbamoyl)-~{N}-[(3-hydroxy-4-methoxy-phenyl)methyl]-2-morpholino-benzamide

SMILES c1cc(c(cc1C(=O)NO)C(=O)NCc2ccc(c(c2)O)OC)N3CCOCC3

Canonical_SMILES ONC(=O)c1ccc(c(c1)C(=O)NCc1ccc(c(c1)O)OC)N1CCOCC1

InChI 1/C20H23N3O6/c1-28-18-5-2-13(10-17(18)24)12-21-20(26)15-11-14(19(25)22-27)3-4-16(15)23-6-8-29-9-7-23/h2-5,10-11,24,27H,6-9,12H2,1H3,(H,21,26)(H,22,25)/f/h21-22H

InChI_3D 1S/C20H23N3O6/c1-28-18-5-2-13(10-17(18)24)12-21-20(26)15-11-14(19(25)22-27)3-4-16(15)23-6-8-29-9-7-23/h2-5,10-11,24,27H,6-9,12H2,1H3,(H,21,26)(H,22,25)

AuxInfo 1/1/N:19,2,1,3,4,15,16,17,18,6,5,20,9,7,8,10,12,11,13,14,22,23,21,27,24,25,28,29,26/E:(6,7)(8,9)/F:m/E:m/rA:52nCCCCCCCCCCCCCCCCCCCCNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1d5;s5;s2d6;s3d8;s4;s6d11;s7;s8;;;s15;s16;;s9;s10s15s16;s14s20;s13;d13;d14;s17s18;s12;s23;s11s19;s1;s2;s3;s4;s5;s6;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s22;s23;s27;s28;/rC: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;.8675,-4.5079,0;3.2531,-1.1347,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;9.3242,.3575,0;4.9852,-1.1398,0;.8675,-.4975,0;4.1177,-1.6372,0;1.7335,-5.0079,0;.0015,-5.0079,0;3.2561,-.1347,0;.8675,1.5129,0;8.4619,-1.1514,0;1.7335,-6.0079,0;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;4.7364,-.706,0;5.2339,-1.5735,0;4.1162,-2.1372,0;2.1665,-4.7579,0;8.4611,-1.6514,0;2.1665,-6.2579,0;

Duplicates CHEMBL5197580

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197580.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197580.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197580.sdf

Formula	C₂₀H₂₃N₃O₆
MW	401.42
InChIKey	KBXJLLKIKXLAOI-XBTAAFKLNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	29
Number_Rings	3
Number_Bonds	54
Rotat_Bonds	10
Unbranched_Chain	2
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	0.35
logP	2.1332
PSA	120.36
MR	107.086
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-147.01236
PM7_Total_Energy_ev	-5095.15022
PM7_Electronic_Energy_ev	-41777.58165
PM7_Dipole_Debye	2.97082
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.553
PM7_LUMO_Energy_ev	-0.672
PM7_COSMO_Area_square_ang	389.29
PM7_COSMO_Volue_cubic_ang	469.26
PM7_Electron_Affinity_ev	0.672
PM7_Ionization_Energy_ev	8.553
PM7_Energy_Gap_ev	7.881
PM7_Global_Hardness_ev	3.9405
PM7_Global_Softness_ev	0.2537749016622256
PM7_Chemical_Potential_ev	-4.6125
PM7_Electronigativity_ev	4.6125
PM7_Back_Donation_Energy_ev	-0.985125
PM7_Electrophilicity_ev	2.699550342596117
OPENEYE_Name	5-(hydroxycarbamoyl)-~{N}-[(3-hydroxy-4-methoxy-phenyl)methyl]-2-morpholino-benzamide
SMILES	c1cc(c(cc1C(=O)NO)C(=O)NCc2ccc(c(c2)O)OC)N3CCOCC3
Canonical_SMILES	ONC(=O)c1ccc(c(c1)C(=O)NCc1ccc(c(c1)O)OC)N1CCOCC1
InChI	1/C20H23N3O6/c1-28-18-5-2-13(10-17(18)24)12-21-20(26)15-11-14(19(25)22-27)3-4-16(15)23-6-8-29-9-7-23/h2-5,10-11,24,27H,6-9,12H2,1H3,(H,21,26)(H,22,25)/f/h21-22H
InChI_3D	1S/C20H23N3O6/c1-28-18-5-2-13(10-17(18)24)12-21-20(26)15-11-14(19(25)22-27)3-4-16(15)23-6-8-29-9-7-23/h2-5,10-11,24,27H,6-9,12H2,1H3,(H,21,26)(H,22,25)
AuxInfo	1/1/N:19,2,1,3,4,15,16,17,18,6,5,20,9,7,8,10,12,11,13,14,22,23,21,27,24,25,28,29,26/E:(6,7)(8,9)/F:m/E:m/rA:52nCCCCCCCCCCCCCCCCCCCCNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1d5;s5;s2d6;s3d8;s4;s6d11;s7;s8;;;s15;s16;;s9;s10s15s16;s14s20;s13;d13;d14;s17s18;s12;s23;s11s19;s1;s2;s3;s4;s5;s6;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s22;s23;s27;s28;/rC: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;.8675,-4.5079,0;3.2531,-1.1347,0;;1.735,0,0;0,1.0052,0;1.735,1.0052,0;9.3242,.3575,0;4.9852,-1.1398,0;.8675,-.4975,0;4.1177,-1.6372,0;1.7335,-5.0079,0;.0015,-5.0079,0;3.2561,-.1347,0;.8675,1.5129,0;8.4619,-1.1514,0;1.7335,-6.0079,0;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;4.7364,-.706,0;5.2339,-1.5735,0;4.1162,-2.1372,0;2.1665,-4.7579,0;8.4611,-1.6514,0;2.1665,-6.2579,0;
Duplicates	CHEMBL5197580
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197580.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197580.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197580.sdf