CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110541 (11401)

Formula C₂₂H₂₆Cl₂O₅

MW 441.35

InChIKey PXZHTCYJOQKMEH-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 29

Number_Rings 2

Number_Bonds 56

Rotat_Bonds 13

Unbranched_Chain 6

Chiral_Centers 0

ONatoms 5

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.86

logP 4.5895

PSA 79.15

MR 116.669

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -179.46569

PM7_Total_Energy_ev -5062.46138

PM7_Electronic_Energy_ev -42524.37474

PM7_Dipole_Debye 5.66704

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.395

PM7_LUMO_Energy_ev -0.386

PM7_COSMO_Area_square_ang 441.01

PM7_COSMO_Volue_cubic_ang 519.54

PM7_Electron_Affinity_ev 0.386

PM7_Ionization_Energy_ev 9.395

PM7_Energy_Gap_ev 9.009

PM7_Global_Hardness_ev 4.5045

PM7_Global_Softness_ev 0.22200022200022201

PM7_Chemical_Potential_ev -4.8905

PM7_Electronigativity_ev 4.8905

PM7_Back_Donation_Energy_ev -1.126125

PM7_Electrophilicity_ev 2.6547885725385725

OPENEYE_Name 6,6-bis[3-chloro-5-(hydroxymethyl)-4-methoxy-phenyl]hex-5-en-1-ol

SMILES c1c(cc(c(c1CO)OC)Cl)C(=CCCCCO)c2cc(c(c(c2)Cl)OC)CO

Canonical_SMILES OCCCCC=C(c1cc(Cl)c(c(c1)CO)OC)c1cc(Cl)c(c(c1)CO)OC

InChI 1/C22H26Cl2O5/c1-28-21-16(12-26)8-14(10-19(21)23)18(6-4-3-5-7-25)15-9-17(13-27)22(29-2)20(24)11-15/h6,8-11,25-27H,3-5,7,12-13H2,1-2H3

InChI_3D 1S/C22H26Cl2O5/c1-28-21-16(12-26)8-14(10-19(21)23)18(6-4-3-5-7-25)15-9-17(13-27)22(29-2)20(24)11-15/h6,8-11,25-27H,3-5,7,12-13H2,1-2H3

AuxInfo 1/0/N:15,16,20,19,21,13,22,1,2,3,4,17,18,5,6,7,8,14,11,12,9,10,28,29,25,23,24,26,27/E:(1,2)(8,9)(10,11)(12,13)(14,15)(16,17)(19,20)(21,22)(23,24)(26,27)(28,29)/rA:55nCCCCCCCCCCCCCCCCCCCCCCOOOOOClClHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1s3;d2s4;s1;s2;d7;d8;d3s9;d4s10;;s5s6d13;;;s7;s8;s13;s19;s20;s21;s17;s18;s22;s9s15;s10s16;s11;s12;s1;s2;s3;s4;s13;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s25;/rC:;-2.5949,-2.2563,0;-.8675,1.5027,0;-.8597,-2.2564,0;-.8675,.4975,0;-1.7303,-1.7538,0;.8675,.4975,0;-2.5978,-3.2563,0;.8675,1.5027,0;-1.7272,-3.7589,0;0,2.0104,0;-.8538,-3.2615,0;-2.5995,.495,0;-1.7328,-.0038,0;1.7379,3.0001,0;-.8656,-5.2615,0;1.7328,-.0038,0;-3.4645,-3.7551,0;-3.4648,-.0063,0;-4.3301,-.5075,0;-5.1954,-1.0088,0;-6.0607,-1.51,0;2.5981,-.505,0;-4.3313,-4.2538,0;-6.926,-2.0113,0;1.735,2.0001,0;-1.7302,-4.7589,0;0,3.0104,0;.0122,-3.7615,0;0,-.5,0;-3.0279,-2.0063,0;-1.3012,1.7514,0;-.4275,-2.0051,0;-2.6003,.995,0;1.2379,3.0016,0;1.7394,3.5001,0;2.2379,2.9987,0;-.6144,-4.8292,0;-1.1169,-5.6937,0;-.4334,-5.5127,0;1.9834,.4289,0;1.4822,-.4364,0;-3.2151,-4.1884,0;-3.7139,-3.3217,0;-3.2142,-.4389,0;-3.7155,.4264,0;-4.0795,-.9402,0;-4.5808,-.0749,0;-4.9448,-1.4414,0;-5.4461,-.5761,0;-5.8101,-1.9427,0;-6.3114,-1.0774,0;3.0315,-.2556,0;-4.332,-4.7538,0;-6.9253,-2.5113,0;

Duplicates CHEMBL110541

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110541.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110541.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110541.sdf

Formula	C₂₂H₂₆Cl₂O₅
MW	441.35
InChIKey	PXZHTCYJOQKMEH-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	29
Number_Rings	2
Number_Bonds	56
Rotat_Bonds	13
Unbranched_Chain	6
Chiral_Centers	0
ONatoms	5
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.86
logP	4.5895
PSA	79.15
MR	116.669
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-179.46569
PM7_Total_Energy_ev	-5062.46138
PM7_Electronic_Energy_ev	-42524.37474
PM7_Dipole_Debye	5.66704
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.395
PM7_LUMO_Energy_ev	-0.386
PM7_COSMO_Area_square_ang	441.01
PM7_COSMO_Volue_cubic_ang	519.54
PM7_Electron_Affinity_ev	0.386
PM7_Ionization_Energy_ev	9.395
PM7_Energy_Gap_ev	9.009
PM7_Global_Hardness_ev	4.5045
PM7_Global_Softness_ev	0.22200022200022201
PM7_Chemical_Potential_ev	-4.8905
PM7_Electronigativity_ev	4.8905
PM7_Back_Donation_Energy_ev	-1.126125
PM7_Electrophilicity_ev	2.6547885725385725
OPENEYE_Name	6,6-bis[3-chloro-5-(hydroxymethyl)-4-methoxy-phenyl]hex-5-en-1-ol
SMILES	c1c(cc(c(c1CO)OC)Cl)C(=CCCCCO)c2cc(c(c(c2)Cl)OC)CO
Canonical_SMILES	OCCCCC=C(c1cc(Cl)c(c(c1)CO)OC)c1cc(Cl)c(c(c1)CO)OC
InChI	1/C22H26Cl2O5/c1-28-21-16(12-26)8-14(10-19(21)23)18(6-4-3-5-7-25)15-9-17(13-27)22(29-2)20(24)11-15/h6,8-11,25-27H,3-5,7,12-13H2,1-2H3
InChI_3D	1S/C22H26Cl2O5/c1-28-21-16(12-26)8-14(10-19(21)23)18(6-4-3-5-7-25)15-9-17(13-27)22(29-2)20(24)11-15/h6,8-11,25-27H,3-5,7,12-13H2,1-2H3
AuxInfo	1/0/N:15,16,20,19,21,13,22,1,2,3,4,17,18,5,6,7,8,14,11,12,9,10,28,29,25,23,24,26,27/E:(1,2)(8,9)(10,11)(12,13)(14,15)(16,17)(19,20)(21,22)(23,24)(26,27)(28,29)/rA:55nCCCCCCCCCCCCCCCCCCCCCCOOOOOClClHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1s3;d2s4;s1;s2;d7;d8;d3s9;d4s10;;s5s6d13;;;s7;s8;s13;s19;s20;s21;s17;s18;s22;s9s15;s10s16;s11;s12;s1;s2;s3;s4;s13;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;s25;/rC:;-2.5949,-2.2563,0;-.8675,1.5027,0;-.8597,-2.2564,0;-.8675,.4975,0;-1.7303,-1.7538,0;.8675,.4975,0;-2.5978,-3.2563,0;.8675,1.5027,0;-1.7272,-3.7589,0;0,2.0104,0;-.8538,-3.2615,0;-2.5995,.495,0;-1.7328,-.0038,0;1.7379,3.0001,0;-.8656,-5.2615,0;1.7328,-.0038,0;-3.4645,-3.7551,0;-3.4648,-.0063,0;-4.3301,-.5075,0;-5.1954,-1.0088,0;-6.0607,-1.51,0;2.5981,-.505,0;-4.3313,-4.2538,0;-6.926,-2.0113,0;1.735,2.0001,0;-1.7302,-4.7589,0;0,3.0104,0;.0122,-3.7615,0;0,-.5,0;-3.0279,-2.0063,0;-1.3012,1.7514,0;-.4275,-2.0051,0;-2.6003,.995,0;1.2379,3.0016,0;1.7394,3.5001,0;2.2379,2.9987,0;-.6144,-4.8292,0;-1.1169,-5.6937,0;-.4334,-5.5127,0;1.9834,.4289,0;1.4822,-.4364,0;-3.2151,-4.1884,0;-3.7139,-3.3217,0;-3.2142,-.4389,0;-3.7155,.4264,0;-4.0795,-.9402,0;-4.5808,-.0749,0;-4.9448,-1.4414,0;-5.4461,-.5761,0;-5.8101,-1.9427,0;-6.3114,-1.0774,0;3.0315,-.2556,0;-4.332,-4.7538,0;-6.9253,-2.5113,0;
Duplicates	CHEMBL110541
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110541.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110541.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110541.sdf