CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100578_s0 (603)

Formula C₂₁H₂₅N₃O₆

MW 415.45

InChIKey XIXLDPQKLDUHOJ-DVIAZDKANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 30

Number_Rings 3

Number_Bonds 57

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 9

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 0.76

logP 1.6764

PSA 126.85

MR 107.448

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -207.81731

PM7_Total_Energy_ev -5247.59399

PM7_Electronic_Energy_ev -43252.02478

PM7_Dipole_Debye 7.53051

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.092

PM7_LUMO_Energy_ev -1.16

PM7_COSMO_Area_square_ang 433.47

PM7_COSMO_Volue_cubic_ang 492.37

PM7_Electron_Affinity_ev 1.16

PM7_Ionization_Energy_ev 9.092

PM7_Energy_Gap_ev 7.932

PM7_Global_Hardness_ev 3.966

PM7_Global_Softness_ev 0.2521432173474534

PM7_Chemical_Potential_ev -5.126

PM7_Electronigativity_ev 5.126

PM7_Back_Donation_Energy_ev -0.9915

PM7_Electrophilicity_ev 3.3126419566313667

OPENEYE_Name (2~{S})-~{N}-[(2~{S},3~{S})-2-hydroxy-5-oxo-tetrahydrofuran-3-yl]-2-[[2-(1-isoquinolyloxy)acetyl]amino]-4-methyl-pentanamide

SMILES c1ccc2c(c1)ccnc2OCC(=O)NC(C(=O)NC3CC(=O)OC3O)CC(C)C

Canonical_SMILES CC(C[C@@H](C(=O)N[C@H]1CC(=O)O[C@@H]1O)NC(=O)COc1nccc2c1cccc2)C

InChI 1/C21H25N3O6/c1-12(2)9-15(19(27)24-16-10-18(26)30-21(16)28)23-17(25)11-29-20-14-6-4-3-5-13(14)7-8-22-20/h3-8,12,15-16,21,28H,9-11H2,1-2H3,(H,23,25)(H,24,27)/f/h23-24H

InChI_3D 1S/C21H25N3O6/c1-12(2)9-15(19(27)24-16-10-18(26)30-21(16)28)23-17(25)11-29-20-14-6-4-3-5-13(14)7-8-22-20/h3-8,12,15-16,21,28H,9-11H2,1-2H3,(H,23,25)(H,24,27)/t15-,16-,21-/m0/s1

AuxInfo 1/1/N:16,17,1,2,3,4,5,6,19,13,18,21,7,8,20,14,11,10,12,9,15,22,24,23,26,25,27,29,30,28/E:(1,2)/F:m/E:m/rA:55cCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;d3s5;d4s7;s8;;;;s10;s13;s14;;;s11;;s12s19;s16s17s19;s6d9;s12s14;s11s20;d10;d11;d12;s10s15;s15;s9s18;s1;s2;s3;s4;s5;s6;s13;s13;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s21;s23;s24;s29;/rC:;0,1.0089,0;.8707,-.4993,0;.8707,1.5185,0;2.6039,-.5053,0;3.4805,-.0073,0;1.7371,0,0;1.7414,1.0089,0;2.6125,1.5125,0;10.08,6.0362,0;4.3504,3.5074,0;6.0882,5.5024,0;9.216,6.5396,0;8.4709,5.8704,0;8.8749,4.954,0;3.3583,6.2424,0;3.7283,7.6074,0;3.4829,3.01,0;4.7233,5.8724,0;5.2208,5.0049,0;4.2258,6.7399,0;3.4848,1.0014,0;6.9528,4.9999,0;4.3533,4.5074,0;10.9939,6.4422,0;5.2149,3.0049,0;6.0912,6.5024,0;9.8741,5.0573,0;9.0805,3.9753,0;2.6154,2.5125,0;-.4326,-.2506,0;-.4338,1.2576,0;.8712,-.9993,0;.8707,2.0185,0;2.6011,-1.0053,0;3.9121,-.2597,0;8.8452,6.875,0;9.5112,6.9432,0;8.1779,6.2756,0;8.3989,4.8009,0;3.6071,5.8087,0;2.9246,5.9937,0;3.1096,6.6761,0;3.2946,7.3586,0;4.1621,7.8561,0;3.4796,8.0411,0;3.2342,3.4437,0;3.7316,2.5762,0;4.2895,5.6237,0;5.157,6.1211,0;5.4695,4.5712,0;4.6596,6.9886,0;6.9513,4.4999,0;3.921,4.7587,0;9.5556,3.8197,0;

Duplicates CHEMBL100578_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100578_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100578_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100578_s0.sdf

Formula	C₂₁H₂₅N₃O₆
MW	415.45
InChIKey	XIXLDPQKLDUHOJ-DVIAZDKANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	30
Number_Rings	3
Number_Bonds	57
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	9
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	0.76
logP	1.6764
PSA	126.85
MR	107.448
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-207.81731
PM7_Total_Energy_ev	-5247.59399
PM7_Electronic_Energy_ev	-43252.02478
PM7_Dipole_Debye	7.53051
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.092
PM7_LUMO_Energy_ev	-1.16
PM7_COSMO_Area_square_ang	433.47
PM7_COSMO_Volue_cubic_ang	492.37
PM7_Electron_Affinity_ev	1.16
PM7_Ionization_Energy_ev	9.092
PM7_Energy_Gap_ev	7.932
PM7_Global_Hardness_ev	3.966
PM7_Global_Softness_ev	0.2521432173474534
PM7_Chemical_Potential_ev	-5.126
PM7_Electronigativity_ev	5.126
PM7_Back_Donation_Energy_ev	-0.9915
PM7_Electrophilicity_ev	3.3126419566313667
OPENEYE_Name	(2~{S})-~{N}-[(2~{S},3~{S})-2-hydroxy-5-oxo-tetrahydrofuran-3-yl]-2-[[2-(1-isoquinolyloxy)acetyl]amino]-4-methyl-pentanamide
SMILES	c1ccc2c(c1)ccnc2OCC(=O)NC(C(=O)NC3CC(=O)OC3O)CC(C)C
Canonical_SMILES	CC(C[C@@H](C(=O)N[C@H]1CC(=O)O[C@@H]1O)NC(=O)COc1nccc2c1cccc2)C
InChI	1/C21H25N3O6/c1-12(2)9-15(19(27)24-16-10-18(26)30-21(16)28)23-17(25)11-29-20-14-6-4-3-5-13(14)7-8-22-20/h3-8,12,15-16,21,28H,9-11H2,1-2H3,(H,23,25)(H,24,27)/f/h23-24H
InChI_3D	1S/C21H25N3O6/c1-12(2)9-15(19(27)24-16-10-18(26)30-21(16)28)23-17(25)11-29-20-14-6-4-3-5-13(14)7-8-22-20/h3-8,12,15-16,21,28H,9-11H2,1-2H3,(H,23,25)(H,24,27)/t15-,16-,21-/m0/s1
AuxInfo	1/1/N:16,17,1,2,3,4,5,6,19,13,18,21,7,8,20,14,11,10,12,9,15,22,24,23,26,25,27,29,30,28/E:(1,2)/F:m/E:m/rA:55cCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d5;d3s5;d4s7;s8;;;;s10;s13;s14;;;s11;;s12s19;s16s17s19;s6d9;s12s14;s11s20;d10;d11;d12;s10s15;s15;s9s18;s1;s2;s3;s4;s5;s6;s13;s13;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s21;s23;s24;s29;/rC:;0,1.0089,0;.8707,-.4993,0;.8707,1.5185,0;2.6039,-.5053,0;3.4805,-.0073,0;1.7371,0,0;1.7414,1.0089,0;2.6125,1.5125,0;10.08,6.0362,0;4.3504,3.5074,0;6.0882,5.5024,0;9.216,6.5396,0;8.4709,5.8704,0;8.8749,4.954,0;3.3583,6.2424,0;3.7283,7.6074,0;3.4829,3.01,0;4.7233,5.8724,0;5.2208,5.0049,0;4.2258,6.7399,0;3.4848,1.0014,0;6.9528,4.9999,0;4.3533,4.5074,0;10.9939,6.4422,0;5.2149,3.0049,0;6.0912,6.5024,0;9.8741,5.0573,0;9.0805,3.9753,0;2.6154,2.5125,0;-.4326,-.2506,0;-.4338,1.2576,0;.8712,-.9993,0;.8707,2.0185,0;2.6011,-1.0053,0;3.9121,-.2597,0;8.8452,6.875,0;9.5112,6.9432,0;8.1779,6.2756,0;8.3989,4.8009,0;3.6071,5.8087,0;2.9246,5.9937,0;3.1096,6.6761,0;3.2946,7.3586,0;4.1621,7.8561,0;3.4796,8.0411,0;3.2342,3.4437,0;3.7316,2.5762,0;4.2895,5.6237,0;5.157,6.1211,0;5.4695,4.5712,0;4.6596,6.9886,0;6.9513,4.4999,0;3.921,4.7587,0;9.5556,3.8197,0;
Duplicates	CHEMBL100578_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100578_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100578_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100578_s0.sdf