CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100824_s0 (868)

Formula C₂₂H₂₄Cl₂O₅

MW 439.33

InChIKey WOPSRIFAQSBBPY-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 29

Number_Rings 3

Number_Bonds 55

Rotat_Bonds 9

Unbranched_Chain 4

Chiral_Centers 2

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 4.56

logP 4.7587

PSA 64.99

MR 112.881

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -194.16542

PM7_Total_Energy_ev -5036.37607

PM7_Electronic_Energy_ev -43526.74098

PM7_Dipole_Debye 5.86528

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.412

PM7_LUMO_Energy_ev -0.584

PM7_COSMO_Area_square_ang 401.67

PM7_COSMO_Volue_cubic_ang 509.58

PM7_Electron_Affinity_ev 0.584

PM7_Ionization_Energy_ev 9.412

PM7_Energy_Gap_ev 8.828

PM7_Global_Hardness_ev 4.414

PM7_Global_Softness_ev 0.22655188038060717

PM7_Chemical_Potential_ev -4.998

PM7_Electronigativity_ev 4.998

PM7_Back_Donation_Energy_ev -1.1035

PM7_Electrophilicity_ev 2.8296334390575444

OPENEYE_Name (4~{R},6~{R})-6-[[4-chloro-2-[3-(4-chlorophenoxy)propyl]-6-methyl-phenoxy]methyl]-4-hydroxy-tetrahydropyran-2-one

SMILES c1cc(ccc1OCCCc2cc(cc(c2OCC3CC(CC(=O)O3)O)C)Cl)Cl

Canonical_SMILES O[C@@H]1C[C@H](COc2c(CCCOc3ccc(cc3)Cl)cc(cc2C)Cl)OC(=O)C1

InChI 1/C22H24Cl2O5/c1-14-9-17(24)10-15(3-2-8-27-19-6-4-16(23)5-7-19)22(14)28-13-20-11-18(25)12-21(26)29-20/h4-7,9-10,18,20,25H,2-3,8,11-13H2,1H3

InChI_3D 1S/C22H24Cl2O5/c1-14-9-17(24)10-15(3-2-8-27-19-6-4-16(23)5-7-19)22(14)28-13-20-11-18(25)12-21(26)29-20/h4-7,9-10,18,20,25H,2-3,8,11-13H2,1H3/t18-,20-/m1/s1

AuxInfo 1/0/N:18,21,19,3,4,1,2,22,5,6,15,14,20,7,8,11,12,16,9,17,13,10,28,29,25,23,27,26,24/E:(4,5)(6,7)/rA:53cCCCCCCCCCCCCCCCCCCCCCCOOOOOClClHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s6;s1d2;s7d8;s3d4;s5d6;;s13;;s14s15;s15;s7;s8;s17;s19;s21;d13;s13s17;s16;s10s20;s9s22;s11;s12;s1;s2;s3;s4;s5;s6;s14;s14;s15;s15;s16;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s25;/rC:5.6342,-2.8896,0;6.2364,-1.2624,0;6.5769,-3.2385,0;7.1791,-1.6113,0;3.52,4.3632,0;4.63,3.0297,0;2.7475,3.7201,0;3.8575,2.3866,0;5.4687,-1.9033,0;2.9201,2.7351,0;7.3541,-2.6011,0;4.4652,4.0213,0;-.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;;.8675,1.5027,0;1.1045,4.3227,0;4.0258,1.4009,0;1.2132,2.441,0;4.1942,.4152,0;4.3625,-.5705,0;-1.735,2.0001,0;0,2.0104,0;1.1236,-1.3417,0;2.1516,2.0953,0;4.5309,-1.5563,0;8.292,-2.9482,0;5.2338,4.6611,0;5.249,-3.2084,0;6.1515,-.7697,0;6.6596,-3.7316,0;7.5629,-1.2909,0;3.4337,4.8557,0;5.0987,2.8555,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-.321,-.3833,0;1.3597,1.4149,0;1.2767,4.7921,0;.9323,3.8533,0;.6351,4.4949,0;3.533,1.3167,0;4.5187,1.4851,0;1.3861,2.9102,0;.744,2.6139,0;3.7013,.331,0;4.687,.4994,0;3.8696,-.6547,0;4.8554,-.4864,0;.9521,-1.8113,0;

Duplicates CHEMBL100824_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100824_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100824_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100824_s0.sdf

Formula	C₂₂H₂₄Cl₂O₅
MW	439.33
InChIKey	WOPSRIFAQSBBPY-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	29
Number_Rings	3
Number_Bonds	55
Rotat_Bonds	9
Unbranched_Chain	4
Chiral_Centers	2
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	4.56
logP	4.7587
PSA	64.99
MR	112.881
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-194.16542
PM7_Total_Energy_ev	-5036.37607
PM7_Electronic_Energy_ev	-43526.74098
PM7_Dipole_Debye	5.86528
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.412
PM7_LUMO_Energy_ev	-0.584
PM7_COSMO_Area_square_ang	401.67
PM7_COSMO_Volue_cubic_ang	509.58
PM7_Electron_Affinity_ev	0.584
PM7_Ionization_Energy_ev	9.412
PM7_Energy_Gap_ev	8.828
PM7_Global_Hardness_ev	4.414
PM7_Global_Softness_ev	0.22655188038060717
PM7_Chemical_Potential_ev	-4.998
PM7_Electronigativity_ev	4.998
PM7_Back_Donation_Energy_ev	-1.1035
PM7_Electrophilicity_ev	2.8296334390575444
OPENEYE_Name	(4~{R},6~{R})-6-[[4-chloro-2-[3-(4-chlorophenoxy)propyl]-6-methyl-phenoxy]methyl]-4-hydroxy-tetrahydropyran-2-one
SMILES	c1cc(ccc1OCCCc2cc(cc(c2OCC3CC(CC(=O)O3)O)C)Cl)Cl
Canonical_SMILES	O[C@@H]1C[C@H](COc2c(CCCOc3ccc(cc3)Cl)cc(cc2C)Cl)OC(=O)C1
InChI	1/C22H24Cl2O5/c1-14-9-17(24)10-15(3-2-8-27-19-6-4-16(23)5-7-19)22(14)28-13-20-11-18(25)12-21(26)29-20/h4-7,9-10,18,20,25H,2-3,8,11-13H2,1H3
InChI_3D	1S/C22H24Cl2O5/c1-14-9-17(24)10-15(3-2-8-27-19-6-4-16(23)5-7-19)22(14)28-13-20-11-18(25)12-21(26)29-20/h4-7,9-10,18,20,25H,2-3,8,11-13H2,1H3/t18-,20-/m1/s1
AuxInfo	1/0/N:18,21,19,3,4,1,2,22,5,6,15,14,20,7,8,11,12,16,9,17,13,10,28,29,25,23,27,26,24/E:(4,5)(6,7)/rA:53cCCCCCCCCCCCCCCCCCCCCCCOOOOOClClHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s6;s1d2;s7d8;s3d4;s5d6;;s13;;s14s15;s15;s7;s8;s17;s19;s21;d13;s13s17;s16;s10s20;s9s22;s11;s12;s1;s2;s3;s4;s5;s6;s14;s14;s15;s15;s16;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s25;/rC:5.6342,-2.8896,0;6.2364,-1.2624,0;6.5769,-3.2385,0;7.1791,-1.6113,0;3.52,4.3632,0;4.63,3.0297,0;2.7475,3.7201,0;3.8575,2.3866,0;5.4687,-1.9033,0;2.9201,2.7351,0;7.3541,-2.6011,0;4.4652,4.0213,0;-.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;;.8675,1.5027,0;1.1045,4.3227,0;4.0258,1.4009,0;1.2132,2.441,0;4.1942,.4152,0;4.3625,-.5705,0;-1.735,2.0001,0;0,2.0104,0;1.1236,-1.3417,0;2.1516,2.0953,0;4.5309,-1.5563,0;8.292,-2.9482,0;5.2338,4.6611,0;5.249,-3.2084,0;6.1515,-.7697,0;6.6596,-3.7316,0;7.5629,-1.2909,0;3.4337,4.8557,0;5.0987,2.8555,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-.321,-.3833,0;1.3597,1.4149,0;1.2767,4.7921,0;.9323,3.8533,0;.6351,4.4949,0;3.533,1.3167,0;4.5187,1.4851,0;1.3861,2.9102,0;.744,2.6139,0;3.7013,.331,0;4.687,.4994,0;3.8696,-.6547,0;4.8554,-.4864,0;.9521,-1.8113,0;
Duplicates	CHEMBL100824_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100824_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100824_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100750-0000100999/CHEMBL100824_s0.sdf