CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107664 (8189)

Formula C₂₁H₂₀Cl₂N₂O₈S

MW 531.36

InChIKey SAPZAAMIZAXLPX-AVTCJGCBNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 34

Number_Rings 2

Number_Bonds 55

Rotat_Bonds 16

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 10

HB_Donor 3

HB_Acceptor 6

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 2.01

logP 3.4894

PSA 176.34

MR 122.818

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -296.66744

PM7_Total_Energy_ev -6295.16553

PM7_Electronic_Energy_ev -54090.19367

PM7_Dipole_Debye 3.25138

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.058

PM7_LUMO_Energy_ev -0.958

PM7_COSMO_Area_square_ang 463.31

PM7_COSMO_Volue_cubic_ang 583.8

PM7_Electron_Affinity_ev 0.958

PM7_Ionization_Energy_ev 9.058

PM7_Energy_Gap_ev 8.1

PM7_Global_Hardness_ev 4.05

PM7_Global_Softness_ev 0.24691358024691357

PM7_Chemical_Potential_ev -5.008

PM7_Electronigativity_ev 5.008

PM7_Back_Donation_Energy_ev -1.0125

PM7_Electrophilicity_ev 3.096304197530864

OPENEYE_Name (3~{S})-5-(2,6-dichlorobenzoyl)oxy-3-[[(2~{S})-2-(methoxycarbonylamino)-3-(2-thienyl)propanoyl]amino]-4-oxo-pentanoic acid

SMILES c1cc(c(c(c1)Cl)C(=O)OCC(=O)C(CC(=O)O)NC(=O)C(Cc2cccs2)NC(=O)OC)Cl

Canonical_SMILES COC(=O)N[C@H](C(=O)N[C@H](C(=O)COC(=O)c1c(Cl)cccc1Cl)CC(=O)O)Cc1cccs1

InChI 1/C21H20Cl2N2O8S/c1-32-21(31)25-15(8-11-4-3-7-34-11)19(29)24-14(9-17(27)28)16(26)10-33-20(30)18-12(22)5-2-6-13(18)23/h2-7,14-15H,8-10H2,1H3,(H,24,29)(H,25,31)(H,27,28)/f/h24-25,27H

InChI_3D 1S/C21H20Cl2N2O8S/c1-32-21(31)25-15(8-11-4-3-7-34-11)19(29)24-14(9-17(27)28)16(26)10-33-20(30)18-12(22)5-2-6-13(18)23/h2-7,14-15H,8-10H2,1H3,(H,24,29)(H,25,31)(H,27,28)/t14-,15-/m0/s1

AuxInfo 1/1/N:16,1,2,5,3,4,6,17,19,18,10,8,9,20,21,12,14,7,13,11,15,33,34,22,23,25,27,29,26,24,28,31,30,32/E:(5,6)(12,13)(22,23)(27,28)/F:16,1,2,5,3,4,6,17,19,18,10,8,9,20,21,12,14,7,13,11,15,33,34,22,23,25,29,27,26,24,28,31,30,32/E:(5,6)(12,13)(22,23)/rA:54cCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOOSClClHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;s2;d2;;s3d7;d4s7;d5;s7;;;;;;s10;s12;s14;s12s19;s13s17;s13s20;s15s21;d11;d12;d13;d14;d15;s14;s11s18;s15s16;s6s10;s8;s9;s1;s2;s3;s4;s5;s6;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s22;s23;s29;/rC:11.654,.6456,0;;10.7007,.3435,0;11.8672,1.6279,0;1.0015,0,0;-.3065,.9518,0;10.1717,1.996,0;9.9585,1.0137,0;11.1272,2.3081,0;1.3133,.9518,0;9.4295,2.6662,0;6.9936,3.6988,0;4.8814,2.1056,0;5.4268,5.2941,0;3.5674,.1042,0;3.2049,-1.5895,0;2.9784,1.4902,0;7.7358,3.0287,0;5.7345,4.3426,0;6.0422,3.3912,0;3.9299,1.7979,0;5.0907,3.0835,0;4.2376,.8464,0;9.6388,3.644,0;7.2029,4.6767,0;5.6236,1.4354,0;4.4489,5.5034,0;2.5896,.3135,0;6.097,6.0363,0;8.4781,2.3585,0;3.8751,-.8473,0;.5008,1.5426,0;9.0065,.7074,0;11.3394,3.2853,0;12.0236,.3089,0;-.2944,-.4041,0;10.5946,-.1452,0;12.3439,1.7789,0;1.2949,-.4049,0;-.7821,1.1061,0;3.576,-1.9245,0;2.8338,-1.2544,0;2.8698,-1.9606,0;2.8246,1.966,0;3.1322,1.0145,0;8.0709,3.3998,0;7.4008,2.6576,0;5.2587,4.1888,0;6.2102,4.4965,0;6.196,2.9154,0;3.7761,2.2737,0;4.7196,3.4186,0;4.7265,.7418,0;5.9431,6.5121,0;

Duplicates CHEMBL107664

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107664.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107664.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107664.sdf

Formula	C₂₁H₂₀Cl₂N₂O₈S
MW	531.36
InChIKey	SAPZAAMIZAXLPX-AVTCJGCBNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	34
Number_Rings	2
Number_Bonds	55
Rotat_Bonds	16
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	10
HB_Donor	3
HB_Acceptor	6
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	2.01
logP	3.4894
PSA	176.34
MR	122.818
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-296.66744
PM7_Total_Energy_ev	-6295.16553
PM7_Electronic_Energy_ev	-54090.19367
PM7_Dipole_Debye	3.25138
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.058
PM7_LUMO_Energy_ev	-0.958
PM7_COSMO_Area_square_ang	463.31
PM7_COSMO_Volue_cubic_ang	583.8
PM7_Electron_Affinity_ev	0.958
PM7_Ionization_Energy_ev	9.058
PM7_Energy_Gap_ev	8.1
PM7_Global_Hardness_ev	4.05
PM7_Global_Softness_ev	0.24691358024691357
PM7_Chemical_Potential_ev	-5.008
PM7_Electronigativity_ev	5.008
PM7_Back_Donation_Energy_ev	-1.0125
PM7_Electrophilicity_ev	3.096304197530864
OPENEYE_Name	(3~{S})-5-(2,6-dichlorobenzoyl)oxy-3-[[(2~{S})-2-(methoxycarbonylamino)-3-(2-thienyl)propanoyl]amino]-4-oxo-pentanoic acid
SMILES	c1cc(c(c(c1)Cl)C(=O)OCC(=O)C(CC(=O)O)NC(=O)C(Cc2cccs2)NC(=O)OC)Cl
Canonical_SMILES	COC(=O)N[C@H](C(=O)N[C@H](C(=O)COC(=O)c1c(Cl)cccc1Cl)CC(=O)O)Cc1cccs1
InChI	1/C21H20Cl2N2O8S/c1-32-21(31)25-15(8-11-4-3-7-34-11)19(29)24-14(9-17(27)28)16(26)10-33-20(30)18-12(22)5-2-6-13(18)23/h2-7,14-15H,8-10H2,1H3,(H,24,29)(H,25,31)(H,27,28)/f/h24-25,27H
InChI_3D	1S/C21H20Cl2N2O8S/c1-32-21(31)25-15(8-11-4-3-7-34-11)19(29)24-14(9-17(27)28)16(26)10-33-20(30)18-12(22)5-2-6-13(18)23/h2-7,14-15H,8-10H2,1H3,(H,24,29)(H,25,31)(H,27,28)/t14-,15-/m0/s1
AuxInfo	1/1/N:16,1,2,5,3,4,6,17,19,18,10,8,9,20,21,12,14,7,13,11,15,33,34,22,23,25,27,29,26,24,28,31,30,32/E:(5,6)(12,13)(22,23)(27,28)/F:16,1,2,5,3,4,6,17,19,18,10,8,9,20,21,12,14,7,13,11,15,33,34,22,23,25,29,27,26,24,28,31,30,32/E:(5,6)(12,13)(22,23)/rA:54cCCCCCCCCCCCCCCCCCCCCCNNOOOOOOOOSClClHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;s2;d2;;s3d7;d4s7;d5;s7;;;;;;s10;s12;s14;s12s19;s13s17;s13s20;s15s21;d11;d12;d13;d14;d15;s14;s11s18;s15s16;s6s10;s8;s9;s1;s2;s3;s4;s5;s6;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s22;s23;s29;/rC:11.654,.6456,0;;10.7007,.3435,0;11.8672,1.6279,0;1.0015,0,0;-.3065,.9518,0;10.1717,1.996,0;9.9585,1.0137,0;11.1272,2.3081,0;1.3133,.9518,0;9.4295,2.6662,0;6.9936,3.6988,0;4.8814,2.1056,0;5.4268,5.2941,0;3.5674,.1042,0;3.2049,-1.5895,0;2.9784,1.4902,0;7.7358,3.0287,0;5.7345,4.3426,0;6.0422,3.3912,0;3.9299,1.7979,0;5.0907,3.0835,0;4.2376,.8464,0;9.6388,3.644,0;7.2029,4.6767,0;5.6236,1.4354,0;4.4489,5.5034,0;2.5896,.3135,0;6.097,6.0363,0;8.4781,2.3585,0;3.8751,-.8473,0;.5008,1.5426,0;9.0065,.7074,0;11.3394,3.2853,0;12.0236,.3089,0;-.2944,-.4041,0;10.5946,-.1452,0;12.3439,1.7789,0;1.2949,-.4049,0;-.7821,1.1061,0;3.576,-1.9245,0;2.8338,-1.2544,0;2.8698,-1.9606,0;2.8246,1.966,0;3.1322,1.0145,0;8.0709,3.3998,0;7.4008,2.6576,0;5.2587,4.1888,0;6.2102,4.4965,0;6.196,2.9154,0;3.7761,2.2737,0;4.7196,3.4186,0;4.7265,.7418,0;5.9431,6.5121,0;
Duplicates	CHEMBL107664
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107664.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107664.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107664.sdf