CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108039 (8600)

Formula C₁₉H₁₇Cl₂NO₆

MW 426.25

InChIKey JQQWXGOQMCLDKW-VVKINWOJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 28

Number_Rings 2

Number_Bonds 46

Rotat_Bonds 12

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 7

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.13

logP 4.1019

PSA 101.93

MR 102.73

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -210.59504

PM7_Total_Energy_ev -5054.79505

PM7_Electronic_Energy_ev -38895.68388

PM7_Dipole_Debye 3.03442

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.835

PM7_LUMO_Energy_ev -0.673

PM7_COSMO_Area_square_ang 397

PM7_COSMO_Volue_cubic_ang 469.91

PM7_Electron_Affinity_ev 0.673

PM7_Ionization_Energy_ev 9.835

PM7_Energy_Gap_ev 9.162

PM7_Global_Hardness_ev 4.581

PM7_Global_Softness_ev 0.21829294913774286

PM7_Chemical_Potential_ev -5.254

PM7_Electronigativity_ev 5.254

PM7_Back_Donation_Energy_ev -1.14525

PM7_Electrophilicity_ev 3.0129356035800043

OPENEYE_Name (3~{S})-3-(benzyloxycarbonylamino)-5-(2,6-dichlorophenoxy)-4-oxo-pentanoic acid

SMILES c1ccc(cc1)COC(=O)NC(C(=O)COc2c(cccc2Cl)Cl)CC(=O)O

Canonical_SMILES O=C(N[C@H](C(=O)COc1c(Cl)cccc1Cl)CC(=O)O)OCc1ccccc1

InChI 1/C19H17Cl2NO6/c20-13-7-4-8-14(21)18(13)27-11-16(23)15(9-17(24)25)22-19(26)28-10-12-5-2-1-3-6-12/h1-8,15H,9-11H2,(H,22,26)(H,24,25)/f/h22,24H

InChI_3D 1S/C19H17Cl2NO6/c20-13-7-4-8-14(21)18(13)27-11-16(23)15(9-17(24)25)22-19(26)28-10-12-5-2-1-3-6-12/h1-8,15H,9-11H2,(H,22,26)(H,24,25)/t15-/m0/s1

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,18,16,17,9,11,12,19,13,14,10,15,27,28,20,21,22,24,23,25,26/E:(2,3)(5,6)(7,8)(13,14)(20,21)(24,25)/F:1,2,3,4,5,6,7,8,18,16,17,9,11,12,19,13,14,10,15,27,28,20,21,24,22,23,25,26/E:(2,3)(5,6)(7,8)(13,14)(20,21)/rA:45cCCCCCCCCCCCCCCCCCCCNOOOOOOClClHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;s4;d5s6;;s7d10;d8s10;;;;s9;s13;s14;s13s18;s15s19;d13;d14;d15;s14;s10s17;s15s16;s11;s12;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s17;s17;s18;s18;s19;s20;s24;/rC:;-.8675,.4975,0;.8675,.4975,0;-6.9371,7.0052,0;-.8675,1.5027,0;.8675,1.5027,0;-6.9313,6.0052,0;-6.0681,7.5104,0;0,2.0104,0;-5.1962,6.0104,0;-6.0652,5.5052,0;-5.1932,7.0155,0;-2.5981,6.5104,0;-.7321,7.7425,0;-.866,4.5104,0;0,3.0104,0;-3.4641,6.0104,0;-1.2321,6.8764,0;-1.7321,6.0104,0;-.866,5.5104,0;-2.5981,7.5104,0;.2679,7.7425,0;-1.7321,4.0104,0;-1.2321,8.6085,0;-4.3301,5.5104,0;0,4.0104,0;-6.0637,4.5052,0;-4.3286,7.5181,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-7.3712,7.2533,0;-1.3012,1.7514,0;1.3012,1.7514,0;-7.3635,5.7539,0;-6.071,8.0104,0;-.5,3.0104,0;.5,3.0104,0;-3.2141,5.5774,0;-3.7141,6.4434,0;-.799,6.6264,0;-1.6651,7.1264,0;-1.9821,5.5774,0;-.433,5.7604,0;-.9821,9.0415,0;

Duplicates CHEMBL108039

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108039.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108039.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108039.sdf

Formula	C₁₉H₁₇Cl₂NO₆
MW	426.25
InChIKey	JQQWXGOQMCLDKW-VVKINWOJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	28
Number_Rings	2
Number_Bonds	46
Rotat_Bonds	12
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	7
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.13
logP	4.1019
PSA	101.93
MR	102.73
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-210.59504
PM7_Total_Energy_ev	-5054.79505
PM7_Electronic_Energy_ev	-38895.68388
PM7_Dipole_Debye	3.03442
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.835
PM7_LUMO_Energy_ev	-0.673
PM7_COSMO_Area_square_ang	397
PM7_COSMO_Volue_cubic_ang	469.91
PM7_Electron_Affinity_ev	0.673
PM7_Ionization_Energy_ev	9.835
PM7_Energy_Gap_ev	9.162
PM7_Global_Hardness_ev	4.581
PM7_Global_Softness_ev	0.21829294913774286
PM7_Chemical_Potential_ev	-5.254
PM7_Electronigativity_ev	5.254
PM7_Back_Donation_Energy_ev	-1.14525
PM7_Electrophilicity_ev	3.0129356035800043
OPENEYE_Name	(3~{S})-3-(benzyloxycarbonylamino)-5-(2,6-dichlorophenoxy)-4-oxo-pentanoic acid
SMILES	c1ccc(cc1)COC(=O)NC(C(=O)COc2c(cccc2Cl)Cl)CC(=O)O
Canonical_SMILES	O=C(N[C@H](C(=O)COc1c(Cl)cccc1Cl)CC(=O)O)OCc1ccccc1
InChI	1/C19H17Cl2NO6/c20-13-7-4-8-14(21)18(13)27-11-16(23)15(9-17(24)25)22-19(26)28-10-12-5-2-1-3-6-12/h1-8,15H,9-11H2,(H,22,26)(H,24,25)/f/h22,24H
InChI_3D	1S/C19H17Cl2NO6/c20-13-7-4-8-14(21)18(13)27-11-16(23)15(9-17(24)25)22-19(26)28-10-12-5-2-1-3-6-12/h1-8,15H,9-11H2,(H,22,26)(H,24,25)/t15-/m0/s1
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,18,16,17,9,11,12,19,13,14,10,15,27,28,20,21,22,24,23,25,26/E:(2,3)(5,6)(7,8)(13,14)(20,21)(24,25)/F:1,2,3,4,5,6,7,8,18,16,17,9,11,12,19,13,14,10,15,27,28,20,21,24,22,23,25,26/E:(2,3)(5,6)(7,8)(13,14)(20,21)/rA:45cCCCCCCCCCCCCCCCCCCCNOOOOOOClClHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;s4;d5s6;;s7d10;d8s10;;;;s9;s13;s14;s13s18;s15s19;d13;d14;d15;s14;s10s17;s15s16;s11;s12;s1;s2;s3;s4;s5;s6;s7;s8;s16;s16;s17;s17;s18;s18;s19;s20;s24;/rC:;-.8675,.4975,0;.8675,.4975,0;-6.9371,7.0052,0;-.8675,1.5027,0;.8675,1.5027,0;-6.9313,6.0052,0;-6.0681,7.5104,0;0,2.0104,0;-5.1962,6.0104,0;-6.0652,5.5052,0;-5.1932,7.0155,0;-2.5981,6.5104,0;-.7321,7.7425,0;-.866,4.5104,0;0,3.0104,0;-3.4641,6.0104,0;-1.2321,6.8764,0;-1.7321,6.0104,0;-.866,5.5104,0;-2.5981,7.5104,0;.2679,7.7425,0;-1.7321,4.0104,0;-1.2321,8.6085,0;-4.3301,5.5104,0;0,4.0104,0;-6.0637,4.5052,0;-4.3286,7.5181,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-7.3712,7.2533,0;-1.3012,1.7514,0;1.3012,1.7514,0;-7.3635,5.7539,0;-6.071,8.0104,0;-.5,3.0104,0;.5,3.0104,0;-3.2141,5.5774,0;-3.7141,6.4434,0;-.799,6.6264,0;-1.6651,7.1264,0;-1.9821,5.5774,0;-.433,5.7604,0;-.9821,9.0415,0;
Duplicates	CHEMBL108039
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108039.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108039.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108039.sdf