CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL101718_m2_s0 (1845)

Formula C₁₈H₁₇Cl₂O₅

MW 384.24

InChIKey OJDAHSKQFOREMJ-UAWBCSQFNA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 43

Number_Heavy_Atoms 25

Number_Rings 2

Number_Bonds 44

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 5

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.88

logP 3.6258

PSA 86.99

MR 96.5204

ABS 0.56

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -241.92474

PM7_Total_Energy_ev -4452.69938

PM7_Electronic_Energy_ev -33315.41248

PM7_Dipole_Debye 24.81568

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.138

PM7_LUMO_Energy_ev 0.916

PM7_COSMO_Area_square_ang 359.55

PM7_COSMO_Volue_cubic_ang 432.24

PM7_Electron_Affinity_ev -0.916

PM7_Ionization_Energy_ev 5.138

PM7_Energy_Gap_ev 6.054

PM7_Global_Hardness_ev 3.027

PM7_Global_Softness_ev 0.3303600925008259

PM7_Chemical_Potential_ev -2.111

PM7_Electronigativity_ev 2.111

PM7_Back_Donation_Energy_ev -0.75675

PM7_Electrophilicity_ev 0.7360953088866865

OPENEYE_Name (3~{R},5~{S})-6-(2,4-dichloro-6-phenyl-phenoxy)-3,5-dihydroxy-hexanoate

SMILES c1ccc(cc1)c2cc(cc(c2OCC(CC(CC(=O)[O-])O)O)Cl)Cl

Canonical_SMILES O[C@@H](C[C@H](CC(=O)O)O)COc1c(Cl)cc(cc1c1ccccc1)Cl

InChI 1/C18H18Cl2O5/c19-12-6-15(11-4-2-1-3-5-11)18(16(20)7-12)25-10-14(22)8-13(21)9-17(23)24/h1-7,13-14,21-22H,8-10H2,(H,23,24)/p-1/fC18H17Cl2O5/q-1

InChI_3D 1S/C18H18Cl2O5/c19-12-6-15(11-4-2-1-3-5-11)18(16(20)7-12)25-10-14(22)8-13(21)9-17(23)24/h1-7,13-14,21-22H,8-10H2,(H,23,24)/t13-,14+/m1/s1

AuxInfo 1/1/N:1,2,3,4,5,6,7,15,14,16,8,11,17,18,9,12,13,10,24,25,21,22,19,20,23/E:(2,3)(4,5)(23,24)/F:m/E:m/rA:42cCCCCCCCCCCCCCCCCCCO-OOOOClClHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d4s5;d6s8;s9;s6d7;s7d10;;s13;;;s14s15;s15s16;s13;d13;s17;s18;s10s16;s11;s12;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s16;s17;s18;s21;s22;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.8653,3.5117,0;-.0001,5.0156,0;0,2.0104,0;0,3.0104,0;-.8698,3.5143,0;.8697,4.5117,0;-.8743,4.5194,0;-6.9357,6.0052,0;-6.0689,5.5065,0;-4.3354,4.5091,0;-2.6018,3.5117,0;-5.2022,5.0078,0;-3.4686,4.0104,0;-6.9372,7.0052,0;-7.801,5.5039,0;-5.7009,4.141,0;-3.9673,3.1436,0;-1.7351,3.013,0;1.7372,5.0092,0;-1.7396,5.0207,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.298,3.261,0;.0021,5.5156,0;-6.3183,5.0731,0;-5.8196,5.9399,0;-4.5847,4.0757,0;-4.086,4.9425,0;-2.8512,3.0783,0;-2.3525,3.9451,0;-4.9528,5.4412,0;-3.2193,4.4438,0;-6.2009,4.1402,0;-4.4673,3.1428,0;

Duplicates CHEMBL101718_m2_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101718_m2_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101718_m2_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101718_m2_s0.sdf

Formula	C₁₈H₁₇Cl₂O₅
MW	384.24
InChIKey	OJDAHSKQFOREMJ-UAWBCSQFNA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	43
Number_Heavy_Atoms	25
Number_Rings	2
Number_Bonds	44
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	5
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.88
logP	3.6258
PSA	86.99
MR	96.5204
ABS	0.56
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-241.92474
PM7_Total_Energy_ev	-4452.69938
PM7_Electronic_Energy_ev	-33315.41248
PM7_Dipole_Debye	24.81568
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.138
PM7_LUMO_Energy_ev	0.916
PM7_COSMO_Area_square_ang	359.55
PM7_COSMO_Volue_cubic_ang	432.24
PM7_Electron_Affinity_ev	-0.916
PM7_Ionization_Energy_ev	5.138
PM7_Energy_Gap_ev	6.054
PM7_Global_Hardness_ev	3.027
PM7_Global_Softness_ev	0.3303600925008259
PM7_Chemical_Potential_ev	-2.111
PM7_Electronigativity_ev	2.111
PM7_Back_Donation_Energy_ev	-0.75675
PM7_Electrophilicity_ev	0.7360953088866865
OPENEYE_Name	(3~{R},5~{S})-6-(2,4-dichloro-6-phenyl-phenoxy)-3,5-dihydroxy-hexanoate
SMILES	c1ccc(cc1)c2cc(cc(c2OCC(CC(CC(=O)[O-])O)O)Cl)Cl
Canonical_SMILES	O[C@@H](C[C@H](CC(=O)O)O)COc1c(Cl)cc(cc1c1ccccc1)Cl
InChI	1/C18H18Cl2O5/c19-12-6-15(11-4-2-1-3-5-11)18(16(20)7-12)25-10-14(22)8-13(21)9-17(23)24/h1-7,13-14,21-22H,8-10H2,(H,23,24)/p-1/fC18H17Cl2O5/q-1
InChI_3D	1S/C18H18Cl2O5/c19-12-6-15(11-4-2-1-3-5-11)18(16(20)7-12)25-10-14(22)8-13(21)9-17(23)24/h1-7,13-14,21-22H,8-10H2,(H,23,24)/t13-,14+/m1/s1
AuxInfo	1/1/N:1,2,3,4,5,6,7,15,14,16,8,11,17,18,9,12,13,10,24,25,21,22,19,20,23/E:(2,3)(4,5)(23,24)/F:m/E:m/rA:42cCCCCCCCCCCCCCCCCCCO-OOOOClClHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d4s5;d6s8;s9;s6d7;s7d10;;s13;;;s14s15;s15s16;s13;d13;s17;s18;s10s16;s11;s12;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s15;s16;s16;s17;s18;s21;s22;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;.8653,3.5117,0;-.0001,5.0156,0;0,2.0104,0;0,3.0104,0;-.8698,3.5143,0;.8697,4.5117,0;-.8743,4.5194,0;-6.9357,6.0052,0;-6.0689,5.5065,0;-4.3354,4.5091,0;-2.6018,3.5117,0;-5.2022,5.0078,0;-3.4686,4.0104,0;-6.9372,7.0052,0;-7.801,5.5039,0;-5.7009,4.141,0;-3.9673,3.1436,0;-1.7351,3.013,0;1.7372,5.0092,0;-1.7396,5.0207,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.298,3.261,0;.0021,5.5156,0;-6.3183,5.0731,0;-5.8196,5.9399,0;-4.5847,4.0757,0;-4.086,4.9425,0;-2.8512,3.0783,0;-2.3525,3.9451,0;-4.9528,5.4412,0;-3.2193,4.4438,0;-6.2009,4.1402,0;-4.4673,3.1428,0;
Duplicates	CHEMBL101718_m2_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101718_m2_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101718_m2_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000101500-0000101749/CHEMBL101718_m2_s0.sdf