CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107645_t1 (8170)

Formula C₂₀H₁₉Cl₂N₄O₈

MW 514.3

InChIKey UXMGFQOCHSTZBC-VLDVYMFKNA-M

Entry_Date 2023-09-01

Net_Charge -1

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 3

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 12

Lipinski_Violations 2

XLogP3 0

XLogP 0.87

logP 2.151

PSA 176.78

MR 117.086

ABS 0.11

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -340.60601

PM7_Total_Energy_ev -6356.61396

PM7_Electronic_Energy_ev -53967.53049

PM7_Dipole_Debye 19.02717

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.798

PM7_LUMO_Energy_ev 0.535

PM7_COSMO_Area_square_ang 452.34

PM7_COSMO_Volue_cubic_ang 556.02

PM7_Electron_Affinity_ev -0.535

PM7_Ionization_Energy_ev 5.798

PM7_Energy_Gap_ev 6.333

PM7_Global_Hardness_ev 3.1665

PM7_Global_Softness_ev 0.31580609505763463

PM7_Chemical_Potential_ev -2.6315

PM7_Electronigativity_ev 2.6315

PM7_Back_Donation_Energy_ev -0.791625

PM7_Electrophilicity_ev 1.0934457997789357

OPENEYE_Name (3~{S})-5-(2,6-dichlorobenzoyl)oxy-3-[[(2~{S})-3-(1~{H}-imidazol-5-yl)-2-(methoxycarbonylamino)propanoyl]amino]-4-oxo-pentanoate

SMILES c1cc(c(c(c1)Cl)C(=O)OCC(=O)C(CC(=O)[O-])NC(=O)C(Cc2cnc[nH]2)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)Cc1[nH]cnc1

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)/p-1/fC20H19Cl2N4O8/h24-26H/q-1

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:m/E:m/rA:53cCCCCCCCCCCCCCCCCCCCCNNNNOOOOOO-OOClClHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;s2d6;d3s6;d4;s6;;;;;;s9;s11;s13;s11s18;s12s16;s5s9;s4d5;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;s21;s23;s24;/rC:-7.7902,7.0316,0;-6.8408,6.7174,0;-8.5389,6.3609,0;;1.3131,.9519,0;-7.3813,5.0686,0;-6.6326,5.7393,0;-8.3383,5.376,0;-.3065,.9519,0;-7.173,4.0905,0;-5.8053,1.8257,0;-3.16,1.8779,0;-5.4714,-.3853,0;-.9221,2.7287,0;.3646,3.8881,0;-1.2577,1.2606,0;-6.0136,2.8038,0;-5.1627,.5659,0;-4.8541,1.5171,0;-2.2089,1.5692,0;.5007,1.5426,0;1.0014,0,0;-3.9029,1.2084,0;-1.9002,2.5204,0;-7.9159,3.4211,0;-6.5482,1.1563,0;-3.3683,2.8559,0;-4.802,-1.1282,0;-.2527,1.9858,0;-6.4495,-.5936,0;-6.2218,3.7819,0;-.6135,3.6798,0;-5.6819,5.4292,0;-9.0831,4.7088,0;-7.8922,7.5211,0;-6.4684,7.051,0;-9.0136,6.518,0;-.2944,-.4041,0;1.7888,1.1058,0;.2604,4.3772,0;.4687,3.3991,0;.8536,3.9923,0;-1.412,.785,0;-1.1034,1.7361,0;-6.5026,2.6997,0;-5.5245,2.9079,0;-4.6872,.4116,0;-5.6383,.7202,0;-4.6998,1.9927,0;-2.3632,1.0936,0;.4999,2.0426,0;-3.7988,.7194,0;-2.2349,2.8918,0;

Duplicates CHEMBL107645_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107645_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107645_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107645_t1.sdf

Formula	C₂₀H₁₉Cl₂N₄O₈
MW	514.3
InChIKey	UXMGFQOCHSTZBC-VLDVYMFKNA-M
Entry_Date	2023-09-01
Net_Charge	-1
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	3
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	12
Lipinski_Violations	2
XLogP3	0
XLogP	0.87
logP	2.151
PSA	176.78
MR	117.086
ABS	0.11
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-340.60601
PM7_Total_Energy_ev	-6356.61396
PM7_Electronic_Energy_ev	-53967.53049
PM7_Dipole_Debye	19.02717
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.798
PM7_LUMO_Energy_ev	0.535
PM7_COSMO_Area_square_ang	452.34
PM7_COSMO_Volue_cubic_ang	556.02
PM7_Electron_Affinity_ev	-0.535
PM7_Ionization_Energy_ev	5.798
PM7_Energy_Gap_ev	6.333
PM7_Global_Hardness_ev	3.1665
PM7_Global_Softness_ev	0.31580609505763463
PM7_Chemical_Potential_ev	-2.6315
PM7_Electronigativity_ev	2.6315
PM7_Back_Donation_Energy_ev	-0.791625
PM7_Electrophilicity_ev	1.0934457997789357
OPENEYE_Name	(3~{S})-5-(2,6-dichlorobenzoyl)oxy-3-[[(2~{S})-3-(1~{H}-imidazol-5-yl)-2-(methoxycarbonylamino)propanoyl]amino]-4-oxo-pentanoate
SMILES	c1cc(c(c(c1)Cl)C(=O)OCC(=O)C(CC(=O)[O-])NC(=O)C(Cc2cnc[nH]2)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)Cc1[nH]cnc1
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)/p-1/fC20H19Cl2N4O8/h24-26H/q-1
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:m/E:m/rA:53cCCCCCCCCCCCCCCCCCCCCNNNNOOOOOO-OOClClHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;;s2d6;d3s6;d4;s6;;;;;;s9;s11;s13;s11s18;s12s16;s5s9;s4d5;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;s21;s23;s24;/rC:-7.7902,7.0316,0;-6.8408,6.7174,0;-8.5389,6.3609,0;;1.3131,.9519,0;-7.3813,5.0686,0;-6.6326,5.7393,0;-8.3383,5.376,0;-.3065,.9519,0;-7.173,4.0905,0;-5.8053,1.8257,0;-3.16,1.8779,0;-5.4714,-.3853,0;-.9221,2.7287,0;.3646,3.8881,0;-1.2577,1.2606,0;-6.0136,2.8038,0;-5.1627,.5659,0;-4.8541,1.5171,0;-2.2089,1.5692,0;.5007,1.5426,0;1.0014,0,0;-3.9029,1.2084,0;-1.9002,2.5204,0;-7.9159,3.4211,0;-6.5482,1.1563,0;-3.3683,2.8559,0;-4.802,-1.1282,0;-.2527,1.9858,0;-6.4495,-.5936,0;-6.2218,3.7819,0;-.6135,3.6798,0;-5.6819,5.4292,0;-9.0831,4.7088,0;-7.8922,7.5211,0;-6.4684,7.051,0;-9.0136,6.518,0;-.2944,-.4041,0;1.7888,1.1058,0;.2604,4.3772,0;.4687,3.3991,0;.8536,3.9923,0;-1.412,.785,0;-1.1034,1.7361,0;-6.5026,2.6997,0;-5.5245,2.9079,0;-4.6872,.4116,0;-5.6383,.7202,0;-4.6998,1.9927,0;-2.3632,1.0936,0;.4999,2.0426,0;-3.7988,.7194,0;-2.2349,2.8918,0;
Duplicates	CHEMBL107645_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107645_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107645_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107645_t1.sdf