CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100409_s0 (434)

Formula C₂₂H₂₄Cl₂N₂O₆

MW 483.35

InChIKey NCLFPGSWIDLTSV-SPEPDGBUNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 32

Number_Rings 3

Number_Bonds 58

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 8

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.8

logP 3.5882

PSA 113.96

MR 119.673

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -234.92567

PM7_Total_Energy_ev -5704.81425

PM7_Electronic_Energy_ev -49051.80887

PM7_Dipole_Debye 7.2301

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.393

PM7_LUMO_Energy_ev -1.785

PM7_COSMO_Area_square_ang 451.94

PM7_COSMO_Volue_cubic_ang 543.32

PM7_Electron_Affinity_ev 1.785

PM7_Ionization_Energy_ev 9.393

PM7_Energy_Gap_ev 7.608

PM7_Global_Hardness_ev 3.804

PM7_Global_Softness_ev 0.2628811777076761

PM7_Chemical_Potential_ev -5.589

PM7_Electronigativity_ev 5.589

PM7_Back_Donation_Energy_ev -0.951

PM7_Electrophilicity_ev 4.10579929022082

OPENEYE_Name (2~{S})-2-[[2-[(2,4-dichloro-1-naphthyl)oxy]acetyl]amino]-~{N}-[(2~{S},3~{S})-2-hydroxy-5-oxo-tetrahydrofuran-3-yl]-4-methyl-pentanamide

SMILES c1ccc2c(c1)c(c(cc2Cl)Cl)OCC(=O)NC(C(=O)NC3CC(=O)OC3O)CC(C)C

Canonical_SMILES CC(C[C@@H](C(=O)N[C@H]1CC(=O)O[C@@H]1O)NC(=O)COc1c(Cl)cc(c2c1cccc2)Cl)C

InChI 1/C22H24Cl2N2O6/c1-11(2)7-16(21(29)26-17-9-19(28)32-22(17)30)25-18(27)10-31-20-13-6-4-3-5-12(13)14(23)8-15(20)24/h3-6,8,11,16-17,22,30H,7,9-10H2,1-2H3,(H,25,27)(H,26,29)/f/h25-26H

InChI_3D 1S/C22H24Cl2N2O6/c1-11(2)7-16(21(29)26-17-9-19(28)32-22(17)30)25-18(27)10-31-20-13-6-4-3-5-12(13)14(23)8-15(20)24/h3-6,8,11,16-17,22,30H,7,9-10H2,1-2H3,(H,25,27)(H,26,29)/t16-,17-,22-/m0/s1

AuxInfo 1/1/N:17,18,2,1,4,3,20,5,14,19,22,7,6,9,10,21,15,12,11,8,13,16,31,32,24,23,26,25,27,29,30,28/E:(1,2)/F:m/E:m/rA:56cCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOClClHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d4s6;s6;d5s7;s5d8;;;;s11;s14;s15;;;s12;;s13s20;s17s18s20;s13s15;s12s21;d11;d12;d13;s11s16;s16;s8s19;s9;s10;s1;s2;s3;s4;s5;s14;s14;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s22;s23;s24;s29;/rC:-3.3876,-6.1472,0;-3.0809,-7.105,0;-2.7159,-5.3989,0;-2.1026,-7.3144,0;.2277,-6.0432,0;-1.7345,-5.6178,0;-1.4266,-6.5752,0;-1.0648,-4.8714,0;-.449,-6.7861,0;-.0802,-5.0858,0;-.3065,.9518,0;-.0317,-2.4357,0;2.2868,-1.161,0;;1.0015,0,0;1.3133,.9518,0;2.4303,-3.9858,0;3.8427,-3.9141,0;-.702,-3.1778,0;2.3585,-2.5734,0;1.6165,-1.9031,0;3.1006,-3.2438,0;1.9793,-.2095,0;.9461,-2.6452,0;-1.2577,1.2604,0;-.3392,-1.4841,0;3.2646,-1.3705,0;.5008,1.5426,0;1.8142,1.8173,0;-1.3723,-3.9198,0;-.1442,-7.7385,0;.5919,-4.3454,0;-3.8766,-6.0425,0;-3.4166,-7.4756,0;-2.8684,-4.9227,0;-1.9503,-7.7906,0;.7163,-6.1494,0;.0518,-.4973,0;-.4893,-.1031,0;.9488,-.4972,0;1.7697,.7476,0;2.0592,-3.6507,0;2.8013,-4.321,0;2.0951,-4.3569,0;4.1778,-3.543,0;3.5075,-4.2851,0;4.2137,-4.2492,0;-1.073,-2.8426,0;-.331,-3.5129,0;2.0234,-2.9445,0;2.6937,-2.2024,0;1.2454,-1.5679,0;3.4358,-2.8727,0;2.3145,.1615,0;1.0999,-3.1209,0;1.5647,2.2506,0;

Duplicates CHEMBL100409_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100409_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100409_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100409_s0.sdf

Formula	C₂₂H₂₄Cl₂N₂O₆
MW	483.35
InChIKey	NCLFPGSWIDLTSV-SPEPDGBUNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	32
Number_Rings	3
Number_Bonds	58
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	8
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.8
logP	3.5882
PSA	113.96
MR	119.673
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-234.92567
PM7_Total_Energy_ev	-5704.81425
PM7_Electronic_Energy_ev	-49051.80887
PM7_Dipole_Debye	7.2301
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.393
PM7_LUMO_Energy_ev	-1.785
PM7_COSMO_Area_square_ang	451.94
PM7_COSMO_Volue_cubic_ang	543.32
PM7_Electron_Affinity_ev	1.785
PM7_Ionization_Energy_ev	9.393
PM7_Energy_Gap_ev	7.608
PM7_Global_Hardness_ev	3.804
PM7_Global_Softness_ev	0.2628811777076761
PM7_Chemical_Potential_ev	-5.589
PM7_Electronigativity_ev	5.589
PM7_Back_Donation_Energy_ev	-0.951
PM7_Electrophilicity_ev	4.10579929022082
OPENEYE_Name	(2~{S})-2-[[2-[(2,4-dichloro-1-naphthyl)oxy]acetyl]amino]-~{N}-[(2~{S},3~{S})-2-hydroxy-5-oxo-tetrahydrofuran-3-yl]-4-methyl-pentanamide
SMILES	c1ccc2c(c1)c(c(cc2Cl)Cl)OCC(=O)NC(C(=O)NC3CC(=O)OC3O)CC(C)C
Canonical_SMILES	CC(C[C@@H](C(=O)N[C@H]1CC(=O)O[C@@H]1O)NC(=O)COc1c(Cl)cc(c2c1cccc2)Cl)C
InChI	1/C22H24Cl2N2O6/c1-11(2)7-16(21(29)26-17-9-19(28)32-22(17)30)25-18(27)10-31-20-13-6-4-3-5-12(13)14(23)8-15(20)24/h3-6,8,11,16-17,22,30H,7,9-10H2,1-2H3,(H,25,27)(H,26,29)/f/h25-26H
InChI_3D	1S/C22H24Cl2N2O6/c1-11(2)7-16(21(29)26-17-9-19(28)32-22(17)30)25-18(27)10-31-20-13-6-4-3-5-12(13)14(23)8-15(20)24/h3-6,8,11,16-17,22,30H,7,9-10H2,1-2H3,(H,25,27)(H,26,29)/t16-,17-,22-/m0/s1
AuxInfo	1/1/N:17,18,2,1,4,3,20,5,14,19,22,7,6,9,10,21,15,12,11,8,13,16,31,32,24,23,26,25,27,29,30,28/E:(1,2)/F:m/E:m/rA:56cCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOClClHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;d3;d4s6;s6;d5s7;s5d8;;;;s11;s14;s15;;;s12;;s13s20;s17s18s20;s13s15;s12s21;d11;d12;d13;s11s16;s16;s8s19;s9;s10;s1;s2;s3;s4;s5;s14;s14;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s22;s23;s24;s29;/rC:-3.3876,-6.1472,0;-3.0809,-7.105,0;-2.7159,-5.3989,0;-2.1026,-7.3144,0;.2277,-6.0432,0;-1.7345,-5.6178,0;-1.4266,-6.5752,0;-1.0648,-4.8714,0;-.449,-6.7861,0;-.0802,-5.0858,0;-.3065,.9518,0;-.0317,-2.4357,0;2.2868,-1.161,0;;1.0015,0,0;1.3133,.9518,0;2.4303,-3.9858,0;3.8427,-3.9141,0;-.702,-3.1778,0;2.3585,-2.5734,0;1.6165,-1.9031,0;3.1006,-3.2438,0;1.9793,-.2095,0;.9461,-2.6452,0;-1.2577,1.2604,0;-.3392,-1.4841,0;3.2646,-1.3705,0;.5008,1.5426,0;1.8142,1.8173,0;-1.3723,-3.9198,0;-.1442,-7.7385,0;.5919,-4.3454,0;-3.8766,-6.0425,0;-3.4166,-7.4756,0;-2.8684,-4.9227,0;-1.9503,-7.7906,0;.7163,-6.1494,0;.0518,-.4973,0;-.4893,-.1031,0;.9488,-.4972,0;1.7697,.7476,0;2.0592,-3.6507,0;2.8013,-4.321,0;2.0951,-4.3569,0;4.1778,-3.543,0;3.5075,-4.2851,0;4.2137,-4.2492,0;-1.073,-2.8426,0;-.331,-3.5129,0;2.0234,-2.9445,0;2.6937,-2.2024,0;1.2454,-1.5679,0;3.4358,-2.8727,0;2.3145,.1615,0;1.0999,-3.1209,0;1.5647,2.2506,0;
Duplicates	CHEMBL100409_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100409_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100409_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100250-0000100499/CHEMBL100409_s0.sdf