CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13433 (11179)

Formula C₂₃H₂₆Cl₂O₆

MW 469.36

InChIKey JLRNKCZRCMIVKA-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 57

Number_Heavy_Atoms 31

Number_Rings 2

Number_Bonds 58

Rotat_Bonds 12

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 6

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 1

XLogP3 0

XLogP 6.37

logP 5.4849

PSA 71.06

MR 119.683

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -242.21303

PM7_Total_Energy_ev -5481.56144

PM7_Electronic_Energy_ev -50508.73935

PM7_Dipole_Debye 3.08643

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.038

PM7_LUMO_Energy_ev -0.327

PM7_COSMO_Area_square_ang 399.95

PM7_COSMO_Volue_cubic_ang 572.77

PM7_Electron_Affinity_ev 0.327

PM7_Ionization_Energy_ev 9.038

PM7_Energy_Gap_ev 8.711

PM7_Global_Hardness_ev 4.3555

PM7_Global_Softness_ev 0.22959476523935254

PM7_Chemical_Potential_ev -4.6825

PM7_Electronigativity_ev 4.6825

PM7_Back_Donation_Energy_ev -1.088875

PM7_Electrophilicity_ev 2.517025169326139

OPENEYE_Name 3-[2-(4-chlorophenoxy)-2-methyl-propanoyl]oxypropyl 2-(4-chlorophenoxy)-2-methyl-propanoate

SMILES c1cc(ccc1OC(C(=O)OCCCOC(=O)C(C)(C)Oc2ccc(cc2)Cl)(C)C)Cl

Canonical_SMILES O=C(C(Oc1ccc(cc1)Cl)(C)C)OCCCOC(=O)C(Oc1ccc(cc1)Cl)(C)C

InChI 1/C23H26Cl2O6/c1-22(2,30-18-10-6-16(24)7-11-18)20(26)28-14-5-15-29-21(27)23(3,4)31-19-12-8-17(25)9-13-19/h6-13H,5,14-15H2,1-4H3

InChI_3D 1S/C23H26Cl2O6/c1-22(2,30-18-10-6-16(24)7-11-18)20(26)28-14-5-15-29-21(27)23(3,4)31-19-12-8-17(25)9-13-19/h6-13H,5,14-15H2,1-4H3

AuxInfo 1/0/N:15,16,17,18,19,5,6,7,8,1,2,3,4,20,21,11,12,9,10,13,14,22,23,30,31,24,25,28,29,26,27/E:(1,2,3,4)(6,7,8,9)(10,11,12,13)(14,15)(16,17)(18,19)(20,21)(22,23)(24,25)(26,27)(28,29)(30,31)/rA:57nCCCCCCCCCCCCCCCCCCCCCCCOOOOOOClClHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;;;;;;;;s19;s19;s13s15s16;s14s17s18;d13;d14;s9s22;s10s23;s13s20;s14s21;s11;s12;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;/rC:-.8675,.4975,0;.8675,.4975,0;9.3083,-7.3775,0;8.4408,-5.875,0;-.8675,1.5027,0;.8675,1.5027,0;10.1789,-6.8749,0;9.3114,-5.3724,0;;8.4437,-6.875,0;0,2.0104,0;10.1848,-5.8698,0;1.7321,-2.75,0;5.1962,-6.75,0;.366,-3.116,0;1.366,-1.384,0;5.5622,-8.116,0;6.5622,-6.384,0;3.4641,-4.75,0;2.5981,-4.25,0;4.3301,-5.25,0;.866,-2.25,0;6.0622,-7.25,0;2.5981,-2.25,0;4.3301,-7.25,0;0,-1.75,0;6.9282,-7.75,0;1.7321,-3.75,0;5.1962,-5.75,0;0,3.0104,0;11.0508,-5.3698,0;-1.3001,.2469,0;1.3001,.2469,0;9.3076,-7.8775,0;8.0075,-5.6256,0;-1.3012,1.7514,0;1.3012,1.7514,0;10.6111,-7.1262,0;9.3099,-4.8724,0;.799,-3.366,0;-.067,-2.866,0;.116,-3.549,0;.933,-1.134,0;1.616,-.951,0;1.799,-1.634,0;5.1292,-7.866,0;5.9952,-8.366,0;5.3122,-8.549,0;6.9952,-6.634,0;6.1292,-6.134,0;6.8122,-5.951,0;3.2141,-5.183,0;3.7141,-4.317,0;2.8481,-3.817,0;2.3481,-4.683,0;4.0801,-5.683,0;4.5801,-4.817,0;

Duplicates DB13433

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13433.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13433.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13433.sdf

Formula	C₂₃H₂₆Cl₂O₆
MW	469.36
InChIKey	JLRNKCZRCMIVKA-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	57
Number_Heavy_Atoms	31
Number_Rings	2
Number_Bonds	58
Rotat_Bonds	12
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	6
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	1
XLogP3	0
XLogP	6.37
logP	5.4849
PSA	71.06
MR	119.683
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-242.21303
PM7_Total_Energy_ev	-5481.56144
PM7_Electronic_Energy_ev	-50508.73935
PM7_Dipole_Debye	3.08643
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.038
PM7_LUMO_Energy_ev	-0.327
PM7_COSMO_Area_square_ang	399.95
PM7_COSMO_Volue_cubic_ang	572.77
PM7_Electron_Affinity_ev	0.327
PM7_Ionization_Energy_ev	9.038
PM7_Energy_Gap_ev	8.711
PM7_Global_Hardness_ev	4.3555
PM7_Global_Softness_ev	0.22959476523935254
PM7_Chemical_Potential_ev	-4.6825
PM7_Electronigativity_ev	4.6825
PM7_Back_Donation_Energy_ev	-1.088875
PM7_Electrophilicity_ev	2.517025169326139
OPENEYE_Name	3-[2-(4-chlorophenoxy)-2-methyl-propanoyl]oxypropyl 2-(4-chlorophenoxy)-2-methyl-propanoate
SMILES	c1cc(ccc1OC(C(=O)OCCCOC(=O)C(C)(C)Oc2ccc(cc2)Cl)(C)C)Cl
Canonical_SMILES	O=C(C(Oc1ccc(cc1)Cl)(C)C)OCCCOC(=O)C(Oc1ccc(cc1)Cl)(C)C
InChI	1/C23H26Cl2O6/c1-22(2,30-18-10-6-16(24)7-11-18)20(26)28-14-5-15-29-21(27)23(3,4)31-19-12-8-17(25)9-13-19/h6-13H,5,14-15H2,1-4H3
InChI_3D	1S/C23H26Cl2O6/c1-22(2,30-18-10-6-16(24)7-11-18)20(26)28-14-5-15-29-21(27)23(3,4)31-19-12-8-17(25)9-13-19/h6-13H,5,14-15H2,1-4H3
AuxInfo	1/0/N:15,16,17,18,19,5,6,7,8,1,2,3,4,20,21,11,12,9,10,13,14,22,23,30,31,24,25,28,29,26,27/E:(1,2,3,4)(6,7,8,9)(10,11,12,13)(14,15)(16,17)(18,19)(20,21)(22,23)(24,25)(26,27)(28,29)(30,31)/rA:57nCCCCCCCCCCCCCCCCCCCCCCCOOOOOOClClHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s2;d3;s4;s1d2;s3d4;s5d6;s7d8;;;;;;;;s19;s19;s13s15s16;s14s17s18;d13;d14;s9s22;s10s23;s13s20;s14s21;s11;s12;s1;s2;s3;s4;s5;s6;s7;s8;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;/rC:-.8675,.4975,0;.8675,.4975,0;9.3083,-7.3775,0;8.4408,-5.875,0;-.8675,1.5027,0;.8675,1.5027,0;10.1789,-6.8749,0;9.3114,-5.3724,0;;8.4437,-6.875,0;0,2.0104,0;10.1848,-5.8698,0;1.7321,-2.75,0;5.1962,-6.75,0;.366,-3.116,0;1.366,-1.384,0;5.5622,-8.116,0;6.5622,-6.384,0;3.4641,-4.75,0;2.5981,-4.25,0;4.3301,-5.25,0;.866,-2.25,0;6.0622,-7.25,0;2.5981,-2.25,0;4.3301,-7.25,0;0,-1.75,0;6.9282,-7.75,0;1.7321,-3.75,0;5.1962,-5.75,0;0,3.0104,0;11.0508,-5.3698,0;-1.3001,.2469,0;1.3001,.2469,0;9.3076,-7.8775,0;8.0075,-5.6256,0;-1.3012,1.7514,0;1.3012,1.7514,0;10.6111,-7.1262,0;9.3099,-4.8724,0;.799,-3.366,0;-.067,-2.866,0;.116,-3.549,0;.933,-1.134,0;1.616,-.951,0;1.799,-1.634,0;5.1292,-7.866,0;5.9952,-8.366,0;5.3122,-8.549,0;6.9952,-6.634,0;6.1292,-6.134,0;6.8122,-5.951,0;3.2141,-5.183,0;3.7141,-4.317,0;2.8481,-3.817,0;2.3481,-4.683,0;4.0801,-5.683,0;4.5801,-4.817,0;
Duplicates	DB13433
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13433.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13433.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013250-0000013499/DB13433.sdf