CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101341_s0 (1423)

Formula C₂₁H₂₅N₃O₆

MW 415.45

InChIKey MAEZMWCQFNXHGN-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 0.61

logP 1.6764

PSA 126.85

MR 107.448

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -205.35069

PM7_Total_Energy_ev -5247.45924

PM7_Electronic_Energy_ev -43752.93078

PM7_Dipole_Debye 9.26938

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.141

PM7_LUMO_Energy_ev -1.429

PM7_COSMO_Area_square_ang 429.25

PM7_COSMO_Volue_cubic_ang 487.61

PM7_Electron_Affinity_ev 1.429

PM7_Ionization_Energy_ev 9.141

PM7_Energy_Gap_ev 7.712

PM7_Global_Hardness_ev 3.856

PM7_Global_Softness_ev 0.25933609958506226

PM7_Chemical_Potential_ev -5.285

PM7_Electronigativity_ev 5.285

PM7_Back_Donation_Energy_ev -0.964

PM7_Electrophilicity_ev 3.62178747406639

OPENEYE_Name (2~{S})-~{N}-[(2~{S},3~{S})-2-hydroxy-5-oxo-tetrahydrofuran-3-yl]-4-methyl-2-[[2-(8-quinolyloxy)acetyl]amino]pentanamide

SMILES c1cc2cccnc2c(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)COc1cccc2c1nccc2)C

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

InChI_3D 1S/C21H25N3O6/c1-12(2)9-14(20(27)24-15-10-18(26)30-21(15)28)23-17(25)11-29-16-7-3-5-13-6-4-8-22-19(13)16/h3-8,12,14-15,21,28H,9-11H2,1-2H3,(H,23,25)(H,24,27)/t14-,15-,21-/m0/s1

AuxInfo 1/1/N:16,17,1,2,3,4,5,6,19,13,18,21,7,20,14,9,11,10,8,12,15,22,24,23,26,25,27,29,30,28/E:(1,2)/F:m/E:m/rA:55cCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3s4;d7;d5s8;;;;s10;s13;s14;;;s11;;s12s19;s16s17s19;d6s8;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:;3.4805,-.0073,0;.8707,-.4993,0;2.6039,-.5053,0;0,1.0089,0;3.4848,1.0014,0;1.7371,0,0;1.7414,1.0089,0;.8707,1.5185,0;-1.5479,8.3747,0;-.8614,3.5185,0;-2.0934,4.3845,0;-1.0471,7.5093,0;-1.7184,6.7661,0;-2.6337,7.1727,0;-4.4594,2.2864,0;-4.0934,.9204,0;.0047,3.0185,0;-3.0934,2.6525,0;-2.5934,3.5185,0;-3.5934,1.7864,0;2.6125,1.5125,0;-2.5934,5.2506,0;-1.7274,3.0185,0;-1.1393,9.2875,0;-.8614,4.5185,0;-1.0934,4.3845,0;-2.5275,8.1717,0;-3.6117,7.3812,0;.8707,2.5185,0;-.4326,-.2506,0;3.9121,-.2597,0;.8712,-.9993,0;2.6011,-1.0053,0;-.4338,1.2576,0;3.9191,1.2491,0;-.7128,7.1375,0;-.6426,7.8032,0;-1.3141,6.4719,0;-2.7882,6.6972,0;-4.2094,2.7195,0;-4.7094,1.8534,0;-4.8924,2.5364,0;-4.5264,1.1704,0;-3.6604,.6704,0;-4.3434,.4874,0;.2547,3.4515,0;-.2453,2.5855,0;-3.5264,2.9025,0;-2.6604,2.4025,0;-3.0264,3.7685,0;-3.1604,1.5364,0;-3.0934,5.2506,0;-1.7274,2.5185,0;-3.766,7.8568,0;

Duplicates CHEMBL101341_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101341_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101341_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101341_s0.sdf

Formula	C₂₁H₂₅N₃O₆
MW	415.45
InChIKey	MAEZMWCQFNXHGN-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	0.61
logP	1.6764
PSA	126.85
MR	107.448
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-205.35069
PM7_Total_Energy_ev	-5247.45924
PM7_Electronic_Energy_ev	-43752.93078
PM7_Dipole_Debye	9.26938
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.141
PM7_LUMO_Energy_ev	-1.429
PM7_COSMO_Area_square_ang	429.25
PM7_COSMO_Volue_cubic_ang	487.61
PM7_Electron_Affinity_ev	1.429
PM7_Ionization_Energy_ev	9.141
PM7_Energy_Gap_ev	7.712
PM7_Global_Hardness_ev	3.856
PM7_Global_Softness_ev	0.25933609958506226
PM7_Chemical_Potential_ev	-5.285
PM7_Electronigativity_ev	5.285
PM7_Back_Donation_Energy_ev	-0.964
PM7_Electrophilicity_ev	3.62178747406639
OPENEYE_Name	(2~{S})-~{N}-[(2~{S},3~{S})-2-hydroxy-5-oxo-tetrahydrofuran-3-yl]-4-methyl-2-[[2-(8-quinolyloxy)acetyl]amino]pentanamide
SMILES	c1cc2cccnc2c(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)COc1cccc2c1nccc2)C
InChI	1/C21H25N3O6/c1-12(2)9-14(20(27)24-15-10-18(26)30-21(15)28)23-17(25)11-29-16-7-3-5-13-6-4-8-22-19(13)16/h3-8,12,14-15,21,28H,9-11H2,1-2H3,(H,23,25)(H,24,27)/f/h23-24H
InChI_3D	1S/C21H25N3O6/c1-12(2)9-14(20(27)24-15-10-18(26)30-21(15)28)23-17(25)11-29-16-7-3-5-13-6-4-8-22-19(13)16/h3-8,12,14-15,21,28H,9-11H2,1-2H3,(H,23,25)(H,24,27)/t14-,15-,21-/m0/s1
AuxInfo	1/1/N:16,17,1,2,3,4,5,6,19,13,18,21,7,20,14,9,11,10,8,12,15,22,24,23,26,25,27,29,30,28/E:(1,2)/F:m/E:m/rA:55cCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;s1;s2;s3s4;d7;d5s8;;;;s10;s13;s14;;;s11;;s12s19;s16s17s19;d6s8;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:;3.4805,-.0073,0;.8707,-.4993,0;2.6039,-.5053,0;0,1.0089,0;3.4848,1.0014,0;1.7371,0,0;1.7414,1.0089,0;.8707,1.5185,0;-1.5479,8.3747,0;-.8614,3.5185,0;-2.0934,4.3845,0;-1.0471,7.5093,0;-1.7184,6.7661,0;-2.6337,7.1727,0;-4.4594,2.2864,0;-4.0934,.9204,0;.0047,3.0185,0;-3.0934,2.6525,0;-2.5934,3.5185,0;-3.5934,1.7864,0;2.6125,1.5125,0;-2.5934,5.2506,0;-1.7274,3.0185,0;-1.1393,9.2875,0;-.8614,4.5185,0;-1.0934,4.3845,0;-2.5275,8.1717,0;-3.6117,7.3812,0;.8707,2.5185,0;-.4326,-.2506,0;3.9121,-.2597,0;.8712,-.9993,0;2.6011,-1.0053,0;-.4338,1.2576,0;3.9191,1.2491,0;-.7128,7.1375,0;-.6426,7.8032,0;-1.3141,6.4719,0;-2.7882,6.6972,0;-4.2094,2.7195,0;-4.7094,1.8534,0;-4.8924,2.5364,0;-4.5264,1.1704,0;-3.6604,.6704,0;-4.3434,.4874,0;.2547,3.4515,0;-.2453,2.5855,0;-3.5264,2.9025,0;-2.6604,2.4025,0;-3.0264,3.7685,0;-3.1604,1.5364,0;-3.0934,5.2506,0;-1.7274,2.5185,0;-3.766,7.8568,0;
Duplicates	CHEMBL101341_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101341_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101341_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101250-0000101499/CHEMBL101341_s0.sdf