CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187934 (2529873)

Formula C₂₆H₃₁N₃O₆

MW 481.55

InChIKey RXKKLIVRFJJCGY-VEORKLDJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 66

Number_Heavy_Atoms 35

Number_Rings 3

Number_Bonds 68

Rotat_Bonds 14

Unbranched_Chain 6

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 2.37

logP 3.4315

PSA 120.36

MR 133.868

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -114.10942

PM7_Total_Energy_ev -5939.35698

PM7_Electronic_Energy_ev -53555.44789

PM7_Dipole_Debye 4.85789

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.22

PM7_LUMO_Energy_ev -0.335

PM7_COSMO_Area_square_ang 500.61

PM7_COSMO_Volue_cubic_ang 592.53

PM7_Electron_Affinity_ev 0.335

PM7_Ionization_Energy_ev 8.22

PM7_Energy_Gap_ev 7.885

PM7_Global_Hardness_ev 3.9425

PM7_Global_Softness_ev 0.2536461636017755

PM7_Chemical_Potential_ev -4.2775

PM7_Electronigativity_ev 4.2775

PM7_Back_Donation_Energy_ev -0.985625

PM7_Electrophilicity_ev 2.3204827203551046

OPENEYE_Name 5-[7-(hydroxyamino)-7-oxo-hept-1-ynyl]-~{N}-[(3-hydroxy-4-methoxy-phenyl)methyl]-2-morpholino-benzamide

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

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

InChI 1/C26H31N3O6/c1-34-24-11-9-20(17-23(24)30)18-27-26(32)21-16-19(6-4-2-3-5-7-25(31)28-33)8-10-22(21)29-12-14-35-15-13-29/h8-11,16-17,30,33H,2-3,5,7,12-15,18H2,1H3,(H,27,32)(H,28,31)/f/h27-28H

InChI_3D 1S/C26H31N3O6/c1-34-24-11-9-20(17-23(24)30)18-27-26(32)21-16-19(6-4-2-3-5-7-25(31)28-33)8-10-22(21)29-12-14-35-15-13-29/h8-11,16-17,30,33H,2-3,5,7,12-15,18H2,1H3,(H,27,32)(H,28,31)

AuxInfo 1/1/N:21,22,25,2,26,1,24,3,4,5,6,17,18,19,20,7,8,23,9,11,10,12,14,13,16,15,28,29,27,33,31,30,34,35,32/E:(12,13)(14,15)/F:m/E:m/rA:66nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;;d3;d4;;;s1s3d7;s7;s4d8;s5d10;s6;s8d13;s10;;;;s17;s18;;s2;s11;s16;s22;s24s25;s12s17s18;s15s23;s16;d15;d16;s19s20;s14;s29;s13s21;s3;s4;s5;s6;s7;s8;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s28;s29;s33;s34;/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,-10.5079,0;;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,-9.5079,0;.8675,-7.5079,0;.8675,-8.5079,0;.8675,-.4975,0;4.1177,-1.6372,0;1.7335,-11.0079,0;3.2561,-.1347,0;.0015,-11.0079,0;.8675,1.5129,0;8.4619,-1.1514,0;1.7335,-12.0079,0;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,-9.5079,0;1.3675,-9.5079,0;1.3675,-7.5079,0;.3675,-7.5079,0;.3675,-8.5079,0;1.3675,-8.5079,0;4.1162,-2.1372,0;2.1665,-10.7579,0;8.4611,-1.6514,0;2.1665,-12.2579,0;

Duplicates CHEMBL5187934

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187934.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187934.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187934.sdf

Formula	C₂₆H₃₁N₃O₆
MW	481.55
InChIKey	RXKKLIVRFJJCGY-VEORKLDJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	66
Number_Heavy_Atoms	35
Number_Rings	3
Number_Bonds	68
Rotat_Bonds	14
Unbranched_Chain	6
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	2.37
logP	3.4315
PSA	120.36
MR	133.868
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-114.10942
PM7_Total_Energy_ev	-5939.35698
PM7_Electronic_Energy_ev	-53555.44789
PM7_Dipole_Debye	4.85789
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.22
PM7_LUMO_Energy_ev	-0.335
PM7_COSMO_Area_square_ang	500.61
PM7_COSMO_Volue_cubic_ang	592.53
PM7_Electron_Affinity_ev	0.335
PM7_Ionization_Energy_ev	8.22
PM7_Energy_Gap_ev	7.885
PM7_Global_Hardness_ev	3.9425
PM7_Global_Softness_ev	0.2536461636017755
PM7_Chemical_Potential_ev	-4.2775
PM7_Electronigativity_ev	4.2775
PM7_Back_Donation_Energy_ev	-0.985625
PM7_Electrophilicity_ev	2.3204827203551046
OPENEYE_Name	5-[7-(hydroxyamino)-7-oxo-hept-1-ynyl]-~{N}-[(3-hydroxy-4-methoxy-phenyl)methyl]-2-morpholino-benzamide
SMILES	C(#CCCCCC(=O)NO)c1ccc(c(c1)C(=O)NCc2ccc(c(c2)O)OC)N3CCOCC3
Canonical_SMILES	ONC(=O)CCCCC#Cc1ccc(c(c1)C(=O)NCc1ccc(c(c1)O)OC)N1CCOCC1
InChI	1/C26H31N3O6/c1-34-24-11-9-20(17-23(24)30)18-27-26(32)21-16-19(6-4-2-3-5-7-25(31)28-33)8-10-22(21)29-12-14-35-15-13-29/h8-11,16-17,30,33H,2-3,5,7,12-15,18H2,1H3,(H,27,32)(H,28,31)/f/h27-28H
InChI_3D	1S/C26H31N3O6/c1-34-24-11-9-20(17-23(24)30)18-27-26(32)21-16-19(6-4-2-3-5-7-25(31)28-33)8-10-22(21)29-12-14-35-15-13-29/h8-11,16-17,30,33H,2-3,5,7,12-15,18H2,1H3,(H,27,32)(H,28,31)
AuxInfo	1/1/N:21,22,25,2,26,1,24,3,4,5,6,17,18,19,20,7,8,23,9,11,10,12,14,13,16,15,28,29,27,33,31,30,34,35,32/E:(12,13)(14,15)/F:m/E:m/rA:66nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:t1;;;d3;d4;;;s1s3d7;s7;s4d8;s5d10;s6;s8d13;s10;;;;s17;s18;;s2;s11;s16;s22;s24s25;s12s17s18;s15s23;s16;d15;d16;s19s20;s14;s29;s13s21;s3;s4;s5;s6;s7;s8;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s28;s29;s33;s34;/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,-10.5079,0;;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,-9.5079,0;.8675,-7.5079,0;.8675,-8.5079,0;.8675,-.4975,0;4.1177,-1.6372,0;1.7335,-11.0079,0;3.2561,-.1347,0;.0015,-11.0079,0;.8675,1.5129,0;8.4619,-1.1514,0;1.7335,-12.0079,0;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,-9.5079,0;1.3675,-9.5079,0;1.3675,-7.5079,0;.3675,-7.5079,0;.3675,-8.5079,0;1.3675,-8.5079,0;4.1162,-2.1372,0;2.1665,-10.7579,0;8.4611,-1.6514,0;2.1665,-12.2579,0;
Duplicates	CHEMBL5187934
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187934.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187934.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187934.sdf