CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108507 (9104)

Formula C₁₉H₂₂Cl₂N₂O₈

MW 477.3

InChIKey OIIBMKSTCUZYTF-DBPQDODONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 31

Number_Rings 1

Number_Bonds 53

Rotat_Bonds 15

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 1.74

logP 2.8412

PSA 148.1

MR 110.068

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -337.55437

PM7_Total_Energy_ev -5900.46966

PM7_Electronic_Energy_ev -48300.54207

PM7_Dipole_Debye 3.16601

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.975

PM7_LUMO_Energy_ev -1.019

PM7_COSMO_Area_square_ang 445.56

PM7_COSMO_Volue_cubic_ang 538.56

PM7_Electron_Affinity_ev 1.019

PM7_Ionization_Energy_ev 9.975

PM7_Energy_Gap_ev 8.956

PM7_Global_Hardness_ev 4.478

PM7_Global_Softness_ev 0.2233139794551139

PM7_Chemical_Potential_ev -5.497

PM7_Electronigativity_ev 5.497

PM7_Back_Donation_Energy_ev -1.1195

PM7_Electrophilicity_ev 3.373940263510496

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

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

InChI 1/C19H22Cl2N2O8/c1-9(2)16(23-19(29)30-3)17(27)22-12(7-14(25)26)13(24)8-31-18(28)15-10(20)5-4-6-11(15)21/h4-6,9,12,16H,7-8H2,1-3H3,(H,22,27)(H,23,29)(H,25,26)/f/h22-23,25H

InChI_3D 1S/C19H22Cl2N2O8/c1-9(2)16(23-19(29)30-3)17(27)22-12(7-14(25)26)13(24)8-31-18(28)15-10(20)5-4-6-11(15)21/h4-6,9,12,16H,7-8H2,1-3H3,(H,22,27)(H,23,29)(H,25,26)/t12-,16-/m0/s1

AuxInfo 1/1/N:12,13,14,1,2,3,16,15,19,5,6,17,8,10,4,18,9,7,11,30,31,20,21,23,25,27,24,22,26,29,28/E:(1,2)(5,6)(10,11)(20,21)(25,26)/F:12,13,14,1,2,3,16,15,19,5,6,17,8,10,4,18,9,7,11,30,31,20,21,23,27,25,24,22,26,29,28/E:(1,2)(5,6)(10,11)(20,21)/rA:53cCCCCCCCCCCCCCCCCCCCNNOOOOOOOOClClHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;s4;;;;;;;;s8;s10;s8s16;s9;s12s13s18;s9s17;s11s18;d7;d8;d9;d10;d11;s10;s7s15;s11s14;s5;s6;s1;s2;s3;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s18;s19;s20;s21;s27;/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;4.3426,5.2245,0;6.0666,2.4874,0;3.9836,7.5916,0;6.2122,6.4511,0;5.8503,7.8182,0;3.122,9.0942,0;2.6054,3.4976,0;5.202,2.9899,0;4.3375,3.4925,0;4.8452,6.0891,0;5.3477,6.9536,0;4.84,4.357,0;3.9806,6.5916,0;2.5995,1.4976,0;3.4759,4.995,0;3.3426,5.2275,0;6.0636,1.4874,0;4.8511,8.0891,0;6.9341,2.9848,0;1.7379,3.0001,0;3.119,8.0942,0;1.7328,-.0038,0;0,3.0104,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;5.961,6.0188,0;6.4635,6.8833,0;6.6445,6.1998,0;6.2825,7.5669,0;5.418,8.0694,0;6.1015,8.2504,0;2.622,9.0956,0;3.622,9.0927,0;3.1234,9.5942,0;2.3567,3.9313,0;2.8542,3.0638,0;4.9508,2.5576,0;5.4533,3.4222,0;4.0862,3.0602,0;5.2774,5.8378,0;4.9154,7.2049,0;5.34,4.3555,0;3.5469,6.3429,0;7.3664,2.7335,0;

Duplicates CHEMBL108507

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108507.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108507.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108507.sdf

Formula	C₁₉H₂₂Cl₂N₂O₈
MW	477.3
InChIKey	OIIBMKSTCUZYTF-DBPQDODONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	31
Number_Rings	1
Number_Bonds	53
Rotat_Bonds	15
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	1.74
logP	2.8412
PSA	148.1
MR	110.068
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-337.55437
PM7_Total_Energy_ev	-5900.46966
PM7_Electronic_Energy_ev	-48300.54207
PM7_Dipole_Debye	3.16601
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.975
PM7_LUMO_Energy_ev	-1.019
PM7_COSMO_Area_square_ang	445.56
PM7_COSMO_Volue_cubic_ang	538.56
PM7_Electron_Affinity_ev	1.019
PM7_Ionization_Energy_ev	9.975
PM7_Energy_Gap_ev	8.956
PM7_Global_Hardness_ev	4.478
PM7_Global_Softness_ev	0.2233139794551139
PM7_Chemical_Potential_ev	-5.497
PM7_Electronigativity_ev	5.497
PM7_Back_Donation_Energy_ev	-1.1195
PM7_Electrophilicity_ev	3.373940263510496
OPENEYE_Name	(3~{S})-5-(2,6-dichlorobenzoyl)oxy-3-[[(2~{S})-2-(methoxycarbonylamino)-3-methyl-butanoyl]amino]-4-oxo-pentanoic acid
SMILES	c1cc(c(c(c1)Cl)C(=O)OCC(=O)C(CC(=O)O)NC(=O)C(C(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(C)C
InChI	1/C19H22Cl2N2O8/c1-9(2)16(23-19(29)30-3)17(27)22-12(7-14(25)26)13(24)8-31-18(28)15-10(20)5-4-6-11(15)21/h4-6,9,12,16H,7-8H2,1-3H3,(H,22,27)(H,23,29)(H,25,26)/f/h22-23,25H
InChI_3D	1S/C19H22Cl2N2O8/c1-9(2)16(23-19(29)30-3)17(27)22-12(7-14(25)26)13(24)8-31-18(28)15-10(20)5-4-6-11(15)21/h4-6,9,12,16H,7-8H2,1-3H3,(H,22,27)(H,23,29)(H,25,26)/t12-,16-/m0/s1
AuxInfo	1/1/N:12,13,14,1,2,3,16,15,19,5,6,17,8,10,4,18,9,7,11,30,31,20,21,23,25,27,24,22,26,29,28/E:(1,2)(5,6)(10,11)(20,21)(25,26)/F:12,13,14,1,2,3,16,15,19,5,6,17,8,10,4,18,9,7,11,30,31,20,21,23,27,25,24,22,26,29,28/E:(1,2)(5,6)(10,11)(20,21)/rA:53cCCCCCCCCCCCCCCCCCCCNNOOOOOOOOClClHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;s4;;;;;;;;s8;s10;s8s16;s9;s12s13s18;s9s17;s11s18;d7;d8;d9;d10;d11;s10;s7s15;s11s14;s5;s6;s1;s2;s3;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s18;s19;s20;s21;s27;/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;4.3426,5.2245,0;6.0666,2.4874,0;3.9836,7.5916,0;6.2122,6.4511,0;5.8503,7.8182,0;3.122,9.0942,0;2.6054,3.4976,0;5.202,2.9899,0;4.3375,3.4925,0;4.8452,6.0891,0;5.3477,6.9536,0;4.84,4.357,0;3.9806,6.5916,0;2.5995,1.4976,0;3.4759,4.995,0;3.3426,5.2275,0;6.0636,1.4874,0;4.8511,8.0891,0;6.9341,2.9848,0;1.7379,3.0001,0;3.119,8.0942,0;1.7328,-.0038,0;0,3.0104,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;5.961,6.0188,0;6.4635,6.8833,0;6.6445,6.1998,0;6.2825,7.5669,0;5.418,8.0694,0;6.1015,8.2504,0;2.622,9.0956,0;3.622,9.0927,0;3.1234,9.5942,0;2.3567,3.9313,0;2.8542,3.0638,0;4.9508,2.5576,0;5.4533,3.4222,0;4.0862,3.0602,0;5.2774,5.8378,0;4.9154,7.2049,0;5.34,4.3555,0;3.5469,6.3429,0;7.3664,2.7335,0;
Duplicates	CHEMBL108507
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108507.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108507.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108507.sdf