CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100927_s0 (976)

Formula C₂₁H₂₅N₃O₆

MW 415.45

InChIKey MMLSITAQXAJIKI-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 -200.9027

PM7_Total_Energy_ev -5247.29743

PM7_Electronic_Energy_ev -43261.82558

PM7_Dipole_Debye 6.21379

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.138

PM7_LUMO_Energy_ev -1.087

PM7_COSMO_Area_square_ang 433.99

PM7_COSMO_Volue_cubic_ang 488.62

PM7_Electron_Affinity_ev 1.087

PM7_Ionization_Energy_ev 9.138

PM7_Energy_Gap_ev 8.051

PM7_Global_Hardness_ev 4.0255

PM7_Global_Softness_ev 0.24841634579555336

PM7_Chemical_Potential_ev -5.1125

PM7_Electronigativity_ev 5.1125

PM7_Back_Donation_Energy_ev -1.006375

PM7_Electrophilicity_ev 3.2465105266426533

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

SMILES c1ccc2c(c1)c(ccn2)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)COc1ccnc2c1cccc2)C

InChI 1/C21H25N3O6/c1-12(2)9-15(20(27)24-16-10-19(26)30-21(16)28)23-18(25)11-29-17-7-8-22-14-6-4-3-5-13(14)17/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(20(27)24-16-10-19(26)30-21(16)28)23-18(25)11-29-17-7-8-22-14-6-4-3-5-13(14)17/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:16,17,1,2,3,4,5,6,19,13,18,21,7,8,20,14,9,11,10,12,15,22,24,23,26,25,27,29,30,28/E:(1,2)/F:m/E:m/rA:55cCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;s5;d3;d4s7;d5s7;;;;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:;0,1.0089,0;.8707,-.4993,0;.8707,1.5185,0;3.4805,-.0073,0;3.4848,1.0014,0;1.7371,0,0;1.7414,1.0089,0;2.6039,-.5053,0;8.8838,-.7068,0;4.3248,-2.5149,0;5.6872,-3.1565,0;7.8839,-.7002,0;7.5707,-1.6514,0;8.3772,-2.2453,0;3.3096,-5.2414,0;3.668,-6.6094,0;3.4615,-2.0101,0;4.6776,-4.883,0;5.1824,-4.0197,0;4.1728,-5.7462,0;2.6125,1.5125,0;6.6872,-3.1621,0;4.3192,-3.5149,0;9.4745,.1001,0;5.1936,-2.0198,0;5.1921,-2.2877,0;9.1925,-1.6584,0;9.0426,-2.9918,0;2.5983,-1.5053,0;-.4326,-.2506,0;-.4338,1.2576,0;.8712,-.9993,0;.8707,2.0185,0;3.9121,-.2597,0;3.9191,1.2491,0;7.3954,-.5939,0;7.939,-.2032,0;7.1149,-1.4459,0;8.0405,-2.615,0;3.562,-4.8097,0;3.0571,-5.673,0;2.8779,-4.9889,0;3.2363,-6.357,0;3.4156,-7.041,0;4.0996,-6.8618,0;3.2091,-2.4417,0;3.714,-1.5785,0;4.246,-4.6305,0;5.1092,-5.1354,0;5.614,-4.2721,0;4.6044,-5.9986,0;6.9348,-3.5965,0;3.8848,-3.7625,0;9.5322,-2.8903,0;

Duplicates CHEMBL100927_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100927_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100927_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100927_s0.sdf

Formula	C₂₁H₂₅N₃O₆
MW	415.45
InChIKey	MMLSITAQXAJIKI-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	-200.9027
PM7_Total_Energy_ev	-5247.29743
PM7_Electronic_Energy_ev	-43261.82558
PM7_Dipole_Debye	6.21379
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.138
PM7_LUMO_Energy_ev	-1.087
PM7_COSMO_Area_square_ang	433.99
PM7_COSMO_Volue_cubic_ang	488.62
PM7_Electron_Affinity_ev	1.087
PM7_Ionization_Energy_ev	9.138
PM7_Energy_Gap_ev	8.051
PM7_Global_Hardness_ev	4.0255
PM7_Global_Softness_ev	0.24841634579555336
PM7_Chemical_Potential_ev	-5.1125
PM7_Electronigativity_ev	5.1125
PM7_Back_Donation_Energy_ev	-1.006375
PM7_Electrophilicity_ev	3.2465105266426533
OPENEYE_Name	(2~{S})-~{N}-[(2~{S},3~{S})-2-hydroxy-5-oxo-tetrahydrofuran-3-yl]-4-methyl-2-[[2-(4-quinolyloxy)acetyl]amino]pentanamide
SMILES	c1ccc2c(c1)c(ccn2)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)COc1ccnc2c1cccc2)C
InChI	1/C21H25N3O6/c1-12(2)9-15(20(27)24-16-10-19(26)30-21(16)28)23-18(25)11-29-17-7-8-22-14-6-4-3-5-13(14)17/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(20(27)24-16-10-19(26)30-21(16)28)23-18(25)11-29-17-7-8-22-14-6-4-3-5-13(14)17/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:16,17,1,2,3,4,5,6,19,13,18,21,7,8,20,14,9,11,10,12,15,22,24,23,26,25,27,29,30,28/E:(1,2)/F:m/E:m/rA:55cCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;s5;d3;d4s7;d5s7;;;;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:;0,1.0089,0;.8707,-.4993,0;.8707,1.5185,0;3.4805,-.0073,0;3.4848,1.0014,0;1.7371,0,0;1.7414,1.0089,0;2.6039,-.5053,0;8.8838,-.7068,0;4.3248,-2.5149,0;5.6872,-3.1565,0;7.8839,-.7002,0;7.5707,-1.6514,0;8.3772,-2.2453,0;3.3096,-5.2414,0;3.668,-6.6094,0;3.4615,-2.0101,0;4.6776,-4.883,0;5.1824,-4.0197,0;4.1728,-5.7462,0;2.6125,1.5125,0;6.6872,-3.1621,0;4.3192,-3.5149,0;9.4745,.1001,0;5.1936,-2.0198,0;5.1921,-2.2877,0;9.1925,-1.6584,0;9.0426,-2.9918,0;2.5983,-1.5053,0;-.4326,-.2506,0;-.4338,1.2576,0;.8712,-.9993,0;.8707,2.0185,0;3.9121,-.2597,0;3.9191,1.2491,0;7.3954,-.5939,0;7.939,-.2032,0;7.1149,-1.4459,0;8.0405,-2.615,0;3.562,-4.8097,0;3.0571,-5.673,0;2.8779,-4.9889,0;3.2363,-6.357,0;3.4156,-7.041,0;4.0996,-6.8618,0;3.2091,-2.4417,0;3.714,-1.5785,0;4.246,-4.6305,0;5.1092,-5.1354,0;5.614,-4.2721,0;4.6044,-5.9986,0;6.9348,-3.5965,0;3.8848,-3.7625,0;9.5322,-2.8903,0;
Duplicates	CHEMBL100927_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100927_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100927_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100927_s0.sdf