CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL100730 (773)

Formula C₂₆H₃₅ClO₅

MW 463.01

InChIKey HHPMHXYQGAXKTP-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 67

Number_Heavy_Atoms 32

Number_Rings 5

Number_Bonds 71

Rotat_Bonds 7

Unbranched_Chain 4

Chiral_Centers 7

ONatoms 5

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 7.43

logP 6.2216

PSA 53.99

MR 123.911

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -172.27793

PM7_Total_Energy_ev -5408.00943

PM7_Electronic_Energy_ev -52238.35536

PM7_Dipole_Debye 8.18225

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.36

PM7_LUMO_Energy_ev 0.012

PM7_COSMO_Area_square_ang 463.85

PM7_COSMO_Volue_cubic_ang 557.44

PM7_Electron_Affinity_ev -0.012

PM7_Ionization_Energy_ev 9.36

PM7_Energy_Gap_ev 9.372

PM7_Global_Hardness_ev 4.686

PM7_Global_Softness_ev 0.21340162185232608

PM7_Chemical_Potential_ev -4.674

PM7_Electronigativity_ev 4.674

PM7_Back_Donation_Energy_ev -1.1715

PM7_Electrophilicity_ev 2.3310153649167735

OPENEYE_Name (1~{R},4~{S},5~{R},8~{S},9~{R},12~{S},13~{R})-9-butyl-1-[3-(4-chlorophenyl)propyl]-5-methyl-11,14,15,16-tetraoxatetracyclo[10.3.1.0^{4,13}.0^{8,13}]hexadecan-10-one

SMILES c1cc(ccc1CCCC23CCC4C(CCC5C4(C(O2)OC(=O)C5CCCC)OO3)C)Cl

Canonical_SMILES CCCC[C@H]1C(=O)O[C@H]2[C@@]34[C@H]1CC[C@H]([C@@H]4CC[C@](O2)(OO3)CCCc1ccc(cc1)Cl)C

InChI 1/C26H35ClO5/c1-3-4-7-20-22-13-8-17(2)21-14-16-25(15-5-6-18-9-11-19(27)12-10-18)30-24(29-23(20)28)26(21,22)32-31-25/h9-12,17,20-22,24H,3-8,13-16H2,1-2H3

InChI_3D 1S/C26H35ClO5/c1-3-4-7-20-22-13-8-17(2)21-14-16-25(15-5-6-18-9-11-19(27)12-10-18)30-24(29-23(20)28)26(21,22)32-31-25/h9-12,17,20-22,24H,3-8,13-16H2,1-2H3/t17-,20-,21+,22+,24-,25-,26-/m1/s1

AuxInfo 1/0/N:20,19,24,26,25,21,22,10,1,2,3,4,8,9,23,11,15,5,6,12,14,13,7,16,18,17,32,27,28,29,31,30/E:(9,10)(11,12)/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;s8;s9;s7;s8s12;s9;s10s14;;s13s14s16;s11;s15;;s5;s12;s18;s20;s21s23;s22s24;d7;s7s16;s16s18;s17;s18s30;s6;s1;s2;s3;s4;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s16;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;.154,-8.8204,0;2.7551,-8.3367,0;1.8019,-5.5,0;3.3786,-7.5548,0;.901,-5.0661,0;1.1428,-8.9695,0;1.7663,-8.1876,0;2.0245,-6.4749,0;3.0133,-6.624,0;.4121,-7.1077,0;1.401,-7.2568,0;0,-5.5,0;4.7286,-6.2772,0;-.37,-13.4721,0;0,-1.75,0;.5855,-10.6283,0;0,-3.75,0;-.0515,-12.5242,0;0,-2.75,0;.267,-11.5763,0;-.4695,-9.6023,0;-.2114,-7.8895,0;-.0879,-6.2417,0;1.6235,-8.2317,0;2.5245,-8.6656,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.1943,-8.5758,0;2.5959,-8.8106,0;1.9132,-5.0125,0;2.3019,-5.5,0;3.8053,-7.2941,0;3.7095,-7.9297,0;.5892,-4.6752,0;1.2127,-4.6752,0;1.5819,-9.2086,0;1.2719,-8.1131,0;1.537,-6.3637,0;3.0008,-6.1241,0;.5948,-7.5732,0;4.6295,-5.7871,0;4.8277,-6.7673,0;5.2187,-6.1781,0;.104,-13.6314,0;-.844,-13.3129,0;-.5292,-13.9461,0;.5,-1.75,0;-.5,-1.75,0;1.0594,-10.7876,0;.1115,-10.4691,0;-.5,-3.75,0;.5,-3.75,0;-.5255,-12.3649,0;.4225,-12.6834,0;.5,-2.75,0;-.5,-2.75,0;.7409,-11.7355,0;-.207,-11.417,0;

Duplicates CHEMBL100730

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100730.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100730.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100730.sdf

Formula	C₂₆H₃₅ClO₅
MW	463.01
InChIKey	HHPMHXYQGAXKTP-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	67
Number_Heavy_Atoms	32
Number_Rings	5
Number_Bonds	71
Rotat_Bonds	7
Unbranched_Chain	4
Chiral_Centers	7
ONatoms	5
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	7.43
logP	6.2216
PSA	53.99
MR	123.911
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-172.27793
PM7_Total_Energy_ev	-5408.00943
PM7_Electronic_Energy_ev	-52238.35536
PM7_Dipole_Debye	8.18225
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.36
PM7_LUMO_Energy_ev	0.012
PM7_COSMO_Area_square_ang	463.85
PM7_COSMO_Volue_cubic_ang	557.44
PM7_Electron_Affinity_ev	-0.012
PM7_Ionization_Energy_ev	9.36
PM7_Energy_Gap_ev	9.372
PM7_Global_Hardness_ev	4.686
PM7_Global_Softness_ev	0.21340162185232608
PM7_Chemical_Potential_ev	-4.674
PM7_Electronigativity_ev	4.674
PM7_Back_Donation_Energy_ev	-1.1715
PM7_Electrophilicity_ev	2.3310153649167735
OPENEYE_Name	(1~{R},4~{S},5~{R},8~{S},9~{R},12~{S},13~{R})-9-butyl-1-[3-(4-chlorophenyl)propyl]-5-methyl-11,14,15,16-tetraoxatetracyclo[10.3.1.0^{4,13}.0^{8,13}]hexadecan-10-one
SMILES	c1cc(ccc1CCCC23CCC4C(CCC5C4(C(O2)OC(=O)C5CCCC)OO3)C)Cl
Canonical_SMILES	CCCC[C@H]1C(=O)O[C@H]2[C@@]34[C@H]1CC[C@H]([C@@H]4CC[C@](O2)(OO3)CCCc1ccc(cc1)Cl)C
InChI	1/C26H35ClO5/c1-3-4-7-20-22-13-8-17(2)21-14-16-25(15-5-6-18-9-11-19(27)12-10-18)30-24(29-23(20)28)26(21,22)32-31-25/h9-12,17,20-22,24H,3-8,13-16H2,1-2H3
InChI_3D	1S/C26H35ClO5/c1-3-4-7-20-22-13-8-17(2)21-14-16-25(15-5-6-18-9-11-19(27)12-10-18)30-24(29-23(20)28)26(21,22)32-31-25/h9-12,17,20-22,24H,3-8,13-16H2,1-2H3/t17-,20-,21+,22+,24-,25-,26-/m1/s1
AuxInfo	1/0/N:20,19,24,26,25,21,22,10,1,2,3,4,8,9,23,11,15,5,6,12,14,13,7,16,18,17,32,27,28,29,31,30/E:(9,10)(11,12)/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;;s8;s9;s7;s8s12;s9;s10s14;;s13s14s16;s11;s15;;s5;s12;s18;s20;s21s23;s22s24;d7;s7s16;s16s18;s17;s18s30;s6;s1;s2;s3;s4;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s15;s16;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;.154,-8.8204,0;2.7551,-8.3367,0;1.8019,-5.5,0;3.3786,-7.5548,0;.901,-5.0661,0;1.1428,-8.9695,0;1.7663,-8.1876,0;2.0245,-6.4749,0;3.0133,-6.624,0;.4121,-7.1077,0;1.401,-7.2568,0;0,-5.5,0;4.7286,-6.2772,0;-.37,-13.4721,0;0,-1.75,0;.5855,-10.6283,0;0,-3.75,0;-.0515,-12.5242,0;0,-2.75,0;.267,-11.5763,0;-.4695,-9.6023,0;-.2114,-7.8895,0;-.0879,-6.2417,0;1.6235,-8.2317,0;2.5245,-8.6656,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.1943,-8.5758,0;2.5959,-8.8106,0;1.9132,-5.0125,0;2.3019,-5.5,0;3.8053,-7.2941,0;3.7095,-7.9297,0;.5892,-4.6752,0;1.2127,-4.6752,0;1.5819,-9.2086,0;1.2719,-8.1131,0;1.537,-6.3637,0;3.0008,-6.1241,0;.5948,-7.5732,0;4.6295,-5.7871,0;4.8277,-6.7673,0;5.2187,-6.1781,0;.104,-13.6314,0;-.844,-13.3129,0;-.5292,-13.9461,0;.5,-1.75,0;-.5,-1.75,0;1.0594,-10.7876,0;.1115,-10.4691,0;-.5,-3.75,0;.5,-3.75,0;-.5255,-12.3649,0;.4225,-12.6834,0;.5,-2.75,0;-.5,-2.75,0;.7409,-11.7355,0;-.207,-11.417,0;
Duplicates	CHEMBL100730
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100730.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100730.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000100500-0000100749/CHEMBL100730.sdf