CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107645_t0 (8169)

Formula C₂₀H₂₀Cl₂N₄O₈

MW 515.31

InChIKey UXMGFQOCHSTZBC-YAAXTYJENA-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 12

HB_Donor 4

HB_Acceptor 7

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 12

Lipinski_Violations 2

XLogP3 0

XLogP 0.5

logP 2.151

PSA 176.78

MR 117.086

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -291.12615

PM7_Total_Energy_ev -6367.91898

PM7_Electronic_Energy_ev -54571.41536

PM7_Dipole_Debye 3.50337

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.57

PM7_LUMO_Energy_ev -1.035

PM7_COSMO_Area_square_ang 454.3

PM7_COSMO_Volue_cubic_ang 558.78

PM7_Electron_Affinity_ev 1.035

PM7_Ionization_Energy_ev 9.57

PM7_Energy_Gap_ev 8.535

PM7_Global_Hardness_ev 4.2675

PM7_Global_Softness_ev 0.23432923257176333

PM7_Chemical_Potential_ev -5.3025

PM7_Electronigativity_ev 5.3025

PM7_Back_Donation_Energy_ev -1.066875

PM7_Electrophilicity_ev 3.2942596660808436

OPENEYE_Name (3~{S})-5-(2,6-dichlorobenzoyl)oxy-3-[[(2~{S})-3-(1~{H}-imidazol-4-yl)-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(Cc2c[nH]cn2)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)Cc1nc[nH]c1

InChI 1/C20H20Cl2N4O8/c1-33-20(32)26-14(5-10-7-23-9-24-10)18(30)25-13(6-16(28)29)15(27)8-34-19(31)17-11(21)3-2-4-12(17)22/h2-4,7,9,13-14H,5-6,8H2,1H3,(H,23,24)(H,25,30)(H,26,32)(H,28,29)/f/h23,25-26,28H

InChI_3D 1S/C20H20Cl2N4O8/c1-33-20(32)26-14(5-10-7-23-9-24-10)18(30)25-13(6-16(28)29)15(27)8-34-19(31)17-11(21)3-2-4-12(17)22/h2-4,7,9,13-14H,5-6,8H2,1H3,(H,23,24)(H,25,30)(H,26,32)(H,28,29)/t13-,14-/m0/s1

AuxInfo 1/1/N:15,1,2,3,16,18,4,17,5,9,7,8,19,20,11,13,6,12,10,14,33,34,22,21,23,24,26,28,30,27,25,29,32,31/E:(3,4)(11,12)(21,22)(28,29)/F:15,1,2,3,16,18,4,17,5,9,7,8,19,20,11,13,6,12,10,14,33,34,22,21,23,24,26,30,28,27,25,29,32,31/E:(3,4)(11,12)(21,22)/rA:54cCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOOOClClHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;s2d6;d3s6;d4;s6;;;;;;s9;s11;s13;s11s18;s12s16;d5s9;s4s5;s12s19;s14s20;d10;d11;d12;d13;d14;s13;s10s17;s14s15;s7;s8;s1;s2;s3;s4;s5;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s22;s23;s24;s30;/rC:6.8274,-3.8803,0;6.0157,-3.2962,0;6.7239,-4.8802,0;;1.6196,0,0;4.9981,-4.7016,0;5.1016,-3.7018,0;5.8088,-5.2959,0;.3065,-.9519,0;4.084,-5.1071,0;1.4476,-5.3293,0;-.063,-3.1572,0;-.5383,-6.3569,0;-2.5935,-2.385,0;-4.3159,-2.2017,0;-.2824,-1.7601,0;2.3617,-4.9238,0;.0505,-5.5487,0;.6394,-4.7405,0;-.8712,-2.5684,0;1.3079,-.9519,0;.8072,.5907,0;-.1688,-4.1516,0;-1.6795,-1.9795,0;3.9782,-6.1015,0;1.3418,-6.3237,0;.8511,-2.7517,0;-1.5327,-6.2511,0;-2.6994,-3.3794,0;-.1328,-7.271,0;3.2758,-4.5183,0;-3.4018,-1.7962,0;4.2925,-3.1141,0;5.7059,-6.2906,0;7.2835,-3.6755,0;6.0671,-2.7988,0;7.1298,-5.1722,0;-.4756,.1543,0;2.0953,.1539,0;-4.5186,-1.7447,0;-4.1131,-2.6587,0;-4.7729,-2.4045,0;-.6865,-1.4657,0;.1218,-2.0546,0;2.5645,-5.3808,0;2.159,-4.4668,0;-.3536,-5.2543,0;.4547,-5.8431,0;.9338,-4.3364,0;-1.1656,-2.9725,0;.8064,1.0907,0;-.6259,-4.3544,0;-1.6265,-1.4823,0;-.4272,-7.6751,0;

Duplicates CHEMBL107645_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107645_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107645_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107645_t0.sdf

Formula	C₂₀H₂₀Cl₂N₄O₈
MW	515.31
InChIKey	UXMGFQOCHSTZBC-YAAXTYJENA-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	12
HB_Donor	4
HB_Acceptor	7
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	12
Lipinski_Violations	2
XLogP3	0
XLogP	0.5
logP	2.151
PSA	176.78
MR	117.086
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-291.12615
PM7_Total_Energy_ev	-6367.91898
PM7_Electronic_Energy_ev	-54571.41536
PM7_Dipole_Debye	3.50337
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.57
PM7_LUMO_Energy_ev	-1.035
PM7_COSMO_Area_square_ang	454.3
PM7_COSMO_Volue_cubic_ang	558.78
PM7_Electron_Affinity_ev	1.035
PM7_Ionization_Energy_ev	9.57
PM7_Energy_Gap_ev	8.535
PM7_Global_Hardness_ev	4.2675
PM7_Global_Softness_ev	0.23432923257176333
PM7_Chemical_Potential_ev	-5.3025
PM7_Electronigativity_ev	5.3025
PM7_Back_Donation_Energy_ev	-1.066875
PM7_Electrophilicity_ev	3.2942596660808436
OPENEYE_Name	(3~{S})-5-(2,6-dichlorobenzoyl)oxy-3-[[(2~{S})-3-(1~{H}-imidazol-4-yl)-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(Cc2c[nH]cn2)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)Cc1nc[nH]c1
InChI	1/C20H20Cl2N4O8/c1-33-20(32)26-14(5-10-7-23-9-24-10)18(30)25-13(6-16(28)29)15(27)8-34-19(31)17-11(21)3-2-4-12(17)22/h2-4,7,9,13-14H,5-6,8H2,1H3,(H,23,24)(H,25,30)(H,26,32)(H,28,29)/f/h23,25-26,28H
InChI_3D	1S/C20H20Cl2N4O8/c1-33-20(32)26-14(5-10-7-23-9-24-10)18(30)25-13(6-16(28)29)15(27)8-34-19(31)17-11(21)3-2-4-12(17)22/h2-4,7,9,13-14H,5-6,8H2,1H3,(H,23,24)(H,25,30)(H,26,32)(H,28,29)/t13-,14-/m0/s1
AuxInfo	1/1/N:15,1,2,3,16,18,4,17,5,9,7,8,19,20,11,13,6,12,10,14,33,34,22,21,23,24,26,28,30,27,25,29,32,31/E:(3,4)(11,12)(21,22)(28,29)/F:15,1,2,3,16,18,4,17,5,9,7,8,19,20,11,13,6,12,10,14,33,34,22,21,23,24,26,30,28,27,25,29,32,31/E:(3,4)(11,12)(21,22)/rA:54cCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOOOClClHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;s2d6;d3s6;d4;s6;;;;;;s9;s11;s13;s11s18;s12s16;d5s9;s4s5;s12s19;s14s20;d10;d11;d12;d13;d14;s13;s10s17;s14s15;s7;s8;s1;s2;s3;s4;s5;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s22;s23;s24;s30;/rC:6.8274,-3.8803,0;6.0157,-3.2962,0;6.7239,-4.8802,0;;1.6196,0,0;4.9981,-4.7016,0;5.1016,-3.7018,0;5.8088,-5.2959,0;.3065,-.9519,0;4.084,-5.1071,0;1.4476,-5.3293,0;-.063,-3.1572,0;-.5383,-6.3569,0;-2.5935,-2.385,0;-4.3159,-2.2017,0;-.2824,-1.7601,0;2.3617,-4.9238,0;.0505,-5.5487,0;.6394,-4.7405,0;-.8712,-2.5684,0;1.3079,-.9519,0;.8072,.5907,0;-.1688,-4.1516,0;-1.6795,-1.9795,0;3.9782,-6.1015,0;1.3418,-6.3237,0;.8511,-2.7517,0;-1.5327,-6.2511,0;-2.6994,-3.3794,0;-.1328,-7.271,0;3.2758,-4.5183,0;-3.4018,-1.7962,0;4.2925,-3.1141,0;5.7059,-6.2906,0;7.2835,-3.6755,0;6.0671,-2.7988,0;7.1298,-5.1722,0;-.4756,.1543,0;2.0953,.1539,0;-4.5186,-1.7447,0;-4.1131,-2.6587,0;-4.7729,-2.4045,0;-.6865,-1.4657,0;.1218,-2.0546,0;2.5645,-5.3808,0;2.159,-4.4668,0;-.3536,-5.2543,0;.4547,-5.8431,0;.9338,-4.3364,0;-1.1656,-2.9725,0;.8064,1.0907,0;-.6259,-4.3544,0;-1.6265,-1.4823,0;-.4272,-7.6751,0;
Duplicates	CHEMBL107645_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107645_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107645_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107645_t0.sdf