CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101684_s0 (1808)

Formula C₂₁H₂₅N₃O₆

MW 415.45

InChIKey QFKHZABETHFMHQ-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 0.38

logP 1.6764

PSA 126.85

MR 107.448

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -201.65902

PM7_Total_Energy_ev -5247.33011

PM7_Electronic_Energy_ev -43208.98363

PM7_Dipole_Debye 7.89041

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.962

PM7_LUMO_Energy_ev -1.187

PM7_COSMO_Area_square_ang 433.58

PM7_COSMO_Volue_cubic_ang 493.56

PM7_Electron_Affinity_ev 1.187

PM7_Ionization_Energy_ev 8.962

PM7_Energy_Gap_ev 7.775

PM7_Global_Hardness_ev 3.8875

PM7_Global_Softness_ev 0.2572347266881029

PM7_Chemical_Potential_ev -5.0745

PM7_Electronigativity_ev 5.0745

PM7_Back_Donation_Energy_ev -0.971875

PM7_Electrophilicity_ev 3.3119678778135047

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

SMILES c1cc2cnccc2c(c1)OCC(=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)COc1cccc2c1ccnc2)C

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

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

AuxInfo 1/1/N:16,17,1,2,3,4,5,19,13,6,18,21,7,8,20,14,9,11,10,12,15,22,24,23,26,25,27,29,30,28/E:(1,2)/F:m/E:m/rA:55cCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;;s2s6;s4d7;d3s8;;;;s10;s13;s14;;;s11;;s12s19;s16s17s19;s5d6;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;.8707,1.5185,0;;2.6039,-.5053,0;3.4805,-.0073,0;2.6125,1.5125,0;1.7414,1.0089,0;1.7371,0,0;.8707,-.4993,0;-5.4101,-.6725,0;-.8592,-2.5012,0;-2.2246,-3.1366,0;-4.4101,-.6704,0;-4.1012,-1.623,0;-4.9104,-2.2133,0;-1.5873,-6.234,0;-.2209,-6.5985,0;.0063,-2.0002,0;-1.2227,-4.8676,0;-1.7236,-4.0021,0;-.7218,-5.7331,0;3.4848,1.0014,0;-3.2246,-3.1377,0;-.8581,-3.5011,0;-5.9971,.1371,0;-1.7258,-2.0021,0;-1.7255,-2.27,0;-5.723,-1.6227,0;-5.5791,-2.9568,0;.8718,-1.4993,0;-.4338,1.2576,0;.8707,2.0185,0;-.4326,-.2506,0;2.6011,-1.0053,0;3.9121,-.2597,0;2.614,2.0125,0;-3.9211,-.5663,0;-4.463,-.1732,0;-3.6445,-1.4196,0;-4.5754,-2.5844,0;-1.8377,-5.8012,0;-1.3368,-6.6667,0;-2.02,-6.4844,0;-.6536,-6.849,0;.2119,-6.3481,0;.0296,-7.0313,0;.2567,-2.433,0;-.2442,-1.5675,0;-1.6555,-5.118,0;-.79,-4.6171,0;-2.1564,-4.2525,0;-.289,-5.4826,0;-3.4741,-3.5709,0;-.4249,-3.7507,0;-6.0682,-2.8531,0;

Duplicates CHEMBL101684_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101684_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101684_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101684_s0.sdf

Formula	C₂₁H₂₅N₃O₆
MW	415.45
InChIKey	QFKHZABETHFMHQ-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	0.38
logP	1.6764
PSA	126.85
MR	107.448
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-201.65902
PM7_Total_Energy_ev	-5247.33011
PM7_Electronic_Energy_ev	-43208.98363
PM7_Dipole_Debye	7.89041
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.962
PM7_LUMO_Energy_ev	-1.187
PM7_COSMO_Area_square_ang	433.58
PM7_COSMO_Volue_cubic_ang	493.56
PM7_Electron_Affinity_ev	1.187
PM7_Ionization_Energy_ev	8.962
PM7_Energy_Gap_ev	7.775
PM7_Global_Hardness_ev	3.8875
PM7_Global_Softness_ev	0.2572347266881029
PM7_Chemical_Potential_ev	-5.0745
PM7_Electronigativity_ev	5.0745
PM7_Back_Donation_Energy_ev	-0.971875
PM7_Electrophilicity_ev	3.3119678778135047
OPENEYE_Name	(2~{S})-~{N}-[(2~{S},3~{S})-2-hydroxy-5-oxo-tetrahydrofuran-3-yl]-2-[[2-(5-isoquinolyloxy)acetyl]amino]-4-methyl-pentanamide
SMILES	c1cc2cnccc2c(c1)OCC(=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)COc1cccc2c1ccnc2)C
InChI	1/C21H25N3O6/c1-12(2)8-15(20(27)24-16-9-19(26)30-21(16)28)23-18(25)11-29-17-5-3-4-13-10-22-7-6-14(13)17/h3-7,10,12,15-16,21,28H,8-9,11H2,1-2H3,(H,23,25)(H,24,27)/f/h23-24H
InChI_3D	1S/C21H25N3O6/c1-12(2)8-15(20(27)24-16-9-19(26)30-21(16)28)23-18(25)11-29-17-5-3-4-13-10-22-7-6-14(13)17/h3-7,10,12,15-16,21,28H,8-9,11H2,1-2H3,(H,23,25)(H,24,27)/t15-,16-,21-/m0/s1
AuxInfo	1/1/N:16,17,1,2,3,4,5,19,13,6,18,21,7,8,20,14,9,11,10,12,15,22,24,23,26,25,27,29,30,28/E:(1,2)/F:m/E:m/rA:55cCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;;s2s6;s4d7;d3s8;;;;s10;s13;s14;;;s11;;s12s19;s16s17s19;s5d6;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;.8707,1.5185,0;;2.6039,-.5053,0;3.4805,-.0073,0;2.6125,1.5125,0;1.7414,1.0089,0;1.7371,0,0;.8707,-.4993,0;-5.4101,-.6725,0;-.8592,-2.5012,0;-2.2246,-3.1366,0;-4.4101,-.6704,0;-4.1012,-1.623,0;-4.9104,-2.2133,0;-1.5873,-6.234,0;-.2209,-6.5985,0;.0063,-2.0002,0;-1.2227,-4.8676,0;-1.7236,-4.0021,0;-.7218,-5.7331,0;3.4848,1.0014,0;-3.2246,-3.1377,0;-.8581,-3.5011,0;-5.9971,.1371,0;-1.7258,-2.0021,0;-1.7255,-2.27,0;-5.723,-1.6227,0;-5.5791,-2.9568,0;.8718,-1.4993,0;-.4338,1.2576,0;.8707,2.0185,0;-.4326,-.2506,0;2.6011,-1.0053,0;3.9121,-.2597,0;2.614,2.0125,0;-3.9211,-.5663,0;-4.463,-.1732,0;-3.6445,-1.4196,0;-4.5754,-2.5844,0;-1.8377,-5.8012,0;-1.3368,-6.6667,0;-2.02,-6.4844,0;-.6536,-6.849,0;.2119,-6.3481,0;.0296,-7.0313,0;.2567,-2.433,0;-.2442,-1.5675,0;-1.6555,-5.118,0;-.79,-4.6171,0;-2.1564,-4.2525,0;-.289,-5.4826,0;-3.4741,-3.5709,0;-.4249,-3.7507,0;-6.0682,-2.8531,0;
Duplicates	CHEMBL101684_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101684_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101684_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101684_s0.sdf