CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109706 (10447)

Formula C₂₂H₃₂N₂O₄

MW 388.51

InChIKey YLQBSSFZOXXRNR-DVIAZDKANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 28

Number_Rings 1

Number_Bonds 60

Rotat_Bonds 15

Unbranched_Chain 3

Chiral_Centers 3

ONatoms 6

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.94

logP 3.8348

PSA 95.5

MR 109.972

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -139.90311

PM7_Total_Energy_ev -4687.23695

PM7_Electronic_Energy_ev -42738.53692

PM7_Dipole_Debye 4.47353

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.527

PM7_LUMO_Energy_ev -0.038

PM7_COSMO_Area_square_ang 400.01

PM7_COSMO_Volue_cubic_ang 525.87

PM7_Electron_Affinity_ev 0.038

PM7_Ionization_Energy_ev 9.527

PM7_Energy_Gap_ev 9.489

PM7_Global_Hardness_ev 4.7445

PM7_Global_Softness_ev 0.21077036568658447

PM7_Chemical_Potential_ev -4.7825

PM7_Electronigativity_ev 4.7825

PM7_Back_Donation_Energy_ev -1.186125

PM7_Electrophilicity_ev 2.4104021762040255

OPENEYE_Name (2~{R},3~{S})-~{N}-[(1~{S})-1-benzyl-2-oxo-butyl]-3-(hydroxycarbamoyl)-2-isobutyl-hex-5-enamide

SMILES c1ccc(cc1)CC(C(=O)CC)NC(=O)C(CC(C)C)C(C(=O)NO)CC=C

Canonical_SMILES C=CC[C@@H]([C@H](C(=O)N[C@H](C(=O)CC)Cc1ccccc1)CC(C)C)C(=O)NO

InChI 1/C22H32N2O4/c1-5-10-17(22(27)24-28)18(13-15(3)4)21(26)23-19(20(25)6-2)14-16-11-8-7-9-12-16/h5,7-9,11-12,15,17-19,28H,1,6,10,13-14H2,2-4H3,(H,23,26)(H,24,27)/f/h23-24H

InChI_3D 1S/C22H32N2O4/c1-5-10-17(22(27)24-28)18(13-15(3)4)21(26)23-19(20(25)6-2)14-16-11-8-7-9-12-16/h5,7-9,11-12,15,17-19,28H,1,6,10,13-14H2,2-4H3,(H,23,26)(H,24,27)/t17-,18+,19-/m0/s1

AuxInfo 1/1/N:7,12,13,14,8,17,1,2,3,16,4,5,18,15,22,6,21,20,19,9,10,11,23,24,25,26,27,28/E:(3,4)(8,9)(11,12)/F:m/E:m/rA:60cCCCCCCCCCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;;;;;;;s6;s8;s9s12;;s9s15;s10s18;s11s16s20;s13s14s18;s10s19;s11;d9;d10;d11;s24;s1;s2;s3;s4;s5;s7;s7;s8;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s22;s23;s24;s28;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-3.366,9.1264,0;-2.5,8.6264,0;0,5.7604,0;-1.5,5.6264,0;-3.5,6.6264,0;1.7321,6.7604,0;-3.5,3.6264,0;-2.5,2.6264,0;0,3.7604,0;-2.5,7.6264,0;.866,6.2604,0;-2.5,4.6264,0;0,4.7604,0;-2.5,5.6264,0;-2.5,6.6264,0;-2.5,3.6264,0;-1,4.7604,0;-4,5.7604,0;-.866,6.2604,0;-1,6.4925,0;-4,7.4925,0;-5,5.7604,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-3.366,9.6264,0;-3.799,8.8764,0;-2.067,8.8764,0;1.9821,6.3274,0;1.4821,7.1934,0;2.1651,7.0104,0;-3.5,4.1264,0;-3.5,3.1264,0;-4,3.6264,0;-3,2.6264,0;-2,2.6264,0;-2.5,2.1264,0;-.5,3.7604,0;.5,3.7604,0;-2,7.6264,0;-3,7.6264,0;.616,6.6934,0;1.116,5.8274,0;-3,4.6264,0;-2,4.6264,0;.5,4.7604,0;-3,5.6264,0;-2,6.6264,0;-2,3.6264,0;-1.25,4.3274,0;-3.75,5.3274,0;-5.25,5.3274,0;

Duplicates CHEMBL109706

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109706.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109706.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109706.sdf

Formula	C₂₂H₃₂N₂O₄
MW	388.51
InChIKey	YLQBSSFZOXXRNR-DVIAZDKANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	28
Number_Rings	1
Number_Bonds	60
Rotat_Bonds	15
Unbranched_Chain	3
Chiral_Centers	3
ONatoms	6
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.94
logP	3.8348
PSA	95.5
MR	109.972
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-139.90311
PM7_Total_Energy_ev	-4687.23695
PM7_Electronic_Energy_ev	-42738.53692
PM7_Dipole_Debye	4.47353
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.527
PM7_LUMO_Energy_ev	-0.038
PM7_COSMO_Area_square_ang	400.01
PM7_COSMO_Volue_cubic_ang	525.87
PM7_Electron_Affinity_ev	0.038
PM7_Ionization_Energy_ev	9.527
PM7_Energy_Gap_ev	9.489
PM7_Global_Hardness_ev	4.7445
PM7_Global_Softness_ev	0.21077036568658447
PM7_Chemical_Potential_ev	-4.7825
PM7_Electronigativity_ev	4.7825
PM7_Back_Donation_Energy_ev	-1.186125
PM7_Electrophilicity_ev	2.4104021762040255
OPENEYE_Name	(2~{R},3~{S})-~{N}-[(1~{S})-1-benzyl-2-oxo-butyl]-3-(hydroxycarbamoyl)-2-isobutyl-hex-5-enamide
SMILES	c1ccc(cc1)CC(C(=O)CC)NC(=O)C(CC(C)C)C(C(=O)NO)CC=C
Canonical_SMILES	C=CC[C@@H]([C@H](C(=O)N[C@H](C(=O)CC)Cc1ccccc1)CC(C)C)C(=O)NO
InChI	1/C22H32N2O4/c1-5-10-17(22(27)24-28)18(13-15(3)4)21(26)23-19(20(25)6-2)14-16-11-8-7-9-12-16/h5,7-9,11-12,15,17-19,28H,1,6,10,13-14H2,2-4H3,(H,23,26)(H,24,27)/f/h23-24H
InChI_3D	1S/C22H32N2O4/c1-5-10-17(22(27)24-28)18(13-15(3)4)21(26)23-19(20(25)6-2)14-16-11-8-7-9-12-16/h5,7-9,11-12,15,17-19,28H,1,6,10,13-14H2,2-4H3,(H,23,26)(H,24,27)/t17-,18+,19-/m0/s1
AuxInfo	1/1/N:7,12,13,14,8,17,1,2,3,16,4,5,18,15,22,6,21,20,19,9,10,11,23,24,25,26,27,28/E:(3,4)(8,9)(11,12)/F:m/E:m/rA:60cCCCCCCCCCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;;;;;;;s6;s8;s9s12;;s9s15;s10s18;s11s16s20;s13s14s18;s10s19;s11;d9;d10;d11;s24;s1;s2;s3;s4;s5;s7;s7;s8;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s22;s23;s24;s28;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-3.366,9.1264,0;-2.5,8.6264,0;0,5.7604,0;-1.5,5.6264,0;-3.5,6.6264,0;1.7321,6.7604,0;-3.5,3.6264,0;-2.5,2.6264,0;0,3.7604,0;-2.5,7.6264,0;.866,6.2604,0;-2.5,4.6264,0;0,4.7604,0;-2.5,5.6264,0;-2.5,6.6264,0;-2.5,3.6264,0;-1,4.7604,0;-4,5.7604,0;-.866,6.2604,0;-1,6.4925,0;-4,7.4925,0;-5,5.7604,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-3.366,9.6264,0;-3.799,8.8764,0;-2.067,8.8764,0;1.9821,6.3274,0;1.4821,7.1934,0;2.1651,7.0104,0;-3.5,4.1264,0;-3.5,3.1264,0;-4,3.6264,0;-3,2.6264,0;-2,2.6264,0;-2.5,2.1264,0;-.5,3.7604,0;.5,3.7604,0;-2,7.6264,0;-3,7.6264,0;.616,6.6934,0;1.116,5.8274,0;-3,4.6264,0;-2,4.6264,0;.5,4.7604,0;-3,5.6264,0;-2,6.6264,0;-2,3.6264,0;-1.25,4.3274,0;-3.75,5.3274,0;-5.25,5.3274,0;
Duplicates	CHEMBL109706
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109706.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109706.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109706.sdf