CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108738 (9358)

Formula C₁₇H₁₈Cl₂N₂O₈

MW 449.24

InChIKey ALQPNLIBLXFECQ-XUWSGZCTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 29

Number_Rings 1

Number_Bonds 47

Rotat_Bonds 14

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 0

XLogP3 0

XLogP 0.99

logP 2.2051

PSA 148.1

MR 100.454

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -326.99946

PM7_Total_Energy_ev -5600.61004

PM7_Electronic_Energy_ev -42559.80497

PM7_Dipole_Debye 3.33804

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.05

PM7_LUMO_Energy_ev -0.979

PM7_COSMO_Area_square_ang 423.25

PM7_COSMO_Volue_cubic_ang 491.21

PM7_Electron_Affinity_ev 0.979

PM7_Ionization_Energy_ev 10.05

PM7_Energy_Gap_ev 9.071

PM7_Global_Hardness_ev 4.5355

PM7_Global_Softness_ev 0.22048285745783266

PM7_Chemical_Potential_ev -5.5145

PM7_Electronigativity_ev 5.5145

PM7_Back_Donation_Energy_ev -1.133875

PM7_Electrophilicity_ev 3.3524099051923715

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

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

InChI 1/C17H18Cl2N2O8/c1-8(20-17(27)28-2)15(25)21-11(6-13(23)24)12(22)7-29-16(26)14-9(18)4-3-5-10(14)19/h3-5,8,11H,6-7H2,1-2H3,(H,20,27)(H,21,25)(H,23,24)/f/h20-21,23H

InChI_3D 1S/C17H18Cl2N2O8/c1-8(20-17(27)28-2)15(25)21-11(6-13(23)24)12(22)7-29-16(26)14-9(18)4-3-5-10(14)19/h3-5,8,11H,6-7H2,1-2H3,(H,20,27)(H,21,25)(H,23,24)/t8-,11-/m0/s1

AuxInfo 1/1/N:12,13,1,2,3,15,14,17,5,6,16,8,10,4,9,7,11,28,29,19,18,21,23,25,22,20,24,27,26/E:(4,5)(9,10)(18,19)(23,24)/F:12,13,1,2,3,15,14,17,5,6,16,8,10,4,9,7,11,28,29,19,18,21,25,23,22,20,24,27,26/E:(4,5)(9,10)(18,19)/rA:47cCCCCCCCCCCCCCCCCCNNOOOOOOOOClClHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;s4;;;;;;;s8;s10;s8s15;s9s12;s9s16;s11s17;d7;d8;d9;d10;d11;s10;s7s14;s11s13;s5;s6;s1;s2;s3;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s17;s18;s19;s25;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;1.735,2.0001,0;3.4729,3.995,0;5.84,4.3541,0;6.0666,2.4874,0;8.0746,5.2135,0;6.8451,6.0832,0;8.9362,3.711,0;2.6054,3.4976,0;5.202,2.9899,0;4.3375,3.4925,0;6.3426,5.2186,0;4.84,4.357,0;7.2071,4.7161,0;2.5995,1.4976,0;3.4759,4.995,0;6.3375,3.4866,0;6.0636,1.4874,0;8.0776,6.2135,0;6.9341,2.9848,0;1.7379,3.0001,0;8.9392,4.7109,0;1.7328,-.0038,0;0,3.0104,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;7.2774,5.8319,0;6.4129,6.3344,0;7.0964,6.5154,0;9.4362,3.7095,0;8.4362,3.7124,0;8.9348,3.211,0;2.8542,3.0638,0;2.3567,3.9313,0;4.9508,2.5576,0;5.4533,3.4222,0;4.0862,3.0602,0;5.9103,5.4699,0;4.5913,4.7908,0;7.2057,4.2161,0;7.3664,2.7335,0;

Duplicates CHEMBL108738

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108738.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108738.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108738.sdf

Formula	C₁₇H₁₈Cl₂N₂O₈
MW	449.24
InChIKey	ALQPNLIBLXFECQ-XUWSGZCTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	29
Number_Rings	1
Number_Bonds	47
Rotat_Bonds	14
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	0
XLogP3	0
XLogP	0.99
logP	2.2051
PSA	148.1
MR	100.454
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-326.99946
PM7_Total_Energy_ev	-5600.61004
PM7_Electronic_Energy_ev	-42559.80497
PM7_Dipole_Debye	3.33804
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.05
PM7_LUMO_Energy_ev	-0.979
PM7_COSMO_Area_square_ang	423.25
PM7_COSMO_Volue_cubic_ang	491.21
PM7_Electron_Affinity_ev	0.979
PM7_Ionization_Energy_ev	10.05
PM7_Energy_Gap_ev	9.071
PM7_Global_Hardness_ev	4.5355
PM7_Global_Softness_ev	0.22048285745783266
PM7_Chemical_Potential_ev	-5.5145
PM7_Electronigativity_ev	5.5145
PM7_Back_Donation_Energy_ev	-1.133875
PM7_Electrophilicity_ev	3.3524099051923715
OPENEYE_Name	(3~{S})-5-(2,6-dichlorobenzoyl)oxy-3-[[(2~{S})-2-(methoxycarbonylamino)propanoyl]amino]-4-oxo-pentanoic acid
SMILES	c1cc(c(c(c1)Cl)C(=O)OCC(=O)C(CC(=O)O)NC(=O)C(C)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)C
InChI	1/C17H18Cl2N2O8/c1-8(20-17(27)28-2)15(25)21-11(6-13(23)24)12(22)7-29-16(26)14-9(18)4-3-5-10(14)19/h3-5,8,11H,6-7H2,1-2H3,(H,20,27)(H,21,25)(H,23,24)/f/h20-21,23H
InChI_3D	1S/C17H18Cl2N2O8/c1-8(20-17(27)28-2)15(25)21-11(6-13(23)24)12(22)7-29-16(26)14-9(18)4-3-5-10(14)19/h3-5,8,11H,6-7H2,1-2H3,(H,20,27)(H,21,25)(H,23,24)/t8-,11-/m0/s1
AuxInfo	1/1/N:12,13,1,2,3,15,14,17,5,6,16,8,10,4,9,7,11,28,29,19,18,21,23,25,22,20,24,27,26/E:(4,5)(9,10)(18,19)(23,24)/F:12,13,1,2,3,15,14,17,5,6,16,8,10,4,9,7,11,28,29,19,18,21,25,23,22,20,24,27,26/E:(4,5)(9,10)(18,19)/rA:47cCCCCCCCCCCCCCCCCCNNOOOOOOOOClClHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;s4;;;;;;;s8;s10;s8s15;s9s12;s9s16;s11s17;d7;d8;d9;d10;d11;s10;s7s14;s11s13;s5;s6;s1;s2;s3;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s17;s18;s19;s25;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;1.735,2.0001,0;3.4729,3.995,0;5.84,4.3541,0;6.0666,2.4874,0;8.0746,5.2135,0;6.8451,6.0832,0;8.9362,3.711,0;2.6054,3.4976,0;5.202,2.9899,0;4.3375,3.4925,0;6.3426,5.2186,0;4.84,4.357,0;7.2071,4.7161,0;2.5995,1.4976,0;3.4759,4.995,0;6.3375,3.4866,0;6.0636,1.4874,0;8.0776,6.2135,0;6.9341,2.9848,0;1.7379,3.0001,0;8.9392,4.7109,0;1.7328,-.0038,0;0,3.0104,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;7.2774,5.8319,0;6.4129,6.3344,0;7.0964,6.5154,0;9.4362,3.7095,0;8.4362,3.7124,0;8.9348,3.211,0;2.8542,3.0638,0;2.3567,3.9313,0;4.9508,2.5576,0;5.4533,3.4222,0;4.0862,3.0602,0;5.9103,5.4699,0;4.5913,4.7908,0;7.2057,4.2161,0;7.3664,2.7335,0;
Duplicates	CHEMBL108738
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108738.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108738.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108738.sdf