CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188325 (2530296)

Formula C₃₁H₃₅ClO₆

MW 539.07

InChIKey IKMGNYQZFGXXHB-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 73

Number_Heavy_Atoms 38

Number_Rings 4

Number_Bonds 76

Rotat_Bonds 8

Unbranched_Chain 6

Chiral_Centers 5

ONatoms 6

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 2

XLogP3 0

XLogP 6.17

logP 6.2789

PSA 74.97

MR 150.244

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -183.7626

PM7_Total_Energy_ev -6317.40683

PM7_Electronic_Energy_ev -59461.62083

PM7_Dipole_Debye 3.94917

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.931

PM7_LUMO_Energy_ev -1.348

PM7_COSMO_Area_square_ang 548.23

PM7_COSMO_Volue_cubic_ang 657.3

PM7_Electron_Affinity_ev 1.348

PM7_Ionization_Energy_ev 8.931

PM7_Energy_Gap_ev 7.583

PM7_Global_Hardness_ev 3.7915

PM7_Global_Softness_ev 0.2637478570486615

PM7_Chemical_Potential_ev -5.1395

PM7_Electronigativity_ev 5.1395

PM7_Back_Donation_Energy_ev -0.947875

PM7_Electrophilicity_ev 3.4833786430172755

OPENEYE_Name 6-[(1~{E},3~{E},5~{E})-6-[(1~{R},3~{R},5~{S},7~{R},8~{S})-8-[2-(4-chlorophenyl)acetyl]-1,3,5,7-tetramethyl-2,6-dioxabicyclo[3.2.1]octan-3-yl]hexa-1,3,5-trienyl]-4-methoxy-5-methyl-pyran-2-one

SMILES c1cc(ccc1CC(=O)C2C3(CC(OC2(C(O3)C)C)(C=CC=CC=Cc4c(c(cc(=O)o4)OC)C)C)C)Cl

Canonical_SMILES COc1cc(=O)oc(c1C)/C=C/C=C/C=C/[C@@]1(C)C[C@]2(C)O[C@@H]([C@](O1)([C@H]2C(=O)Cc1ccc(cc1)Cl)C)C

InChI 1/C31H35ClO6/c1-20-25(36-27(34)18-26(20)35-6)11-9-7-8-10-16-29(3)19-30(4)28(31(5,38-29)21(2)37-30)24(33)17-22-12-14-23(32)15-13-22/h7-16,18,21,28H,17,19H2,1-6H3

InChI_3D 1S/C31H35ClO6/c1-20-25(36-27(34)18-26(20)35-6)11-9-7-8-10-16-29(3)19-30(4)28(31(5,38-29)21(2)37-30)24(33)17-22-12-14-23(32)15-13-22/h7-16,18,21,28H,17,19H2,1-6H3/b8-7+,11-9+,16-10+/t21-,28+,29+,30+,31+/m1/s1

AuxInfo 1/0/N:25,26,27,28,29,30,14,15,13,16,12,1,2,3,4,17,31,7,19,8,21,5,6,18,10,9,11,20,22,23,24,38,33,32,37,34,35,36/E:(12,13)(14,15)/rA:73cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;d7s8;d8;s7;s10;w12;s13;w14;s15;w16;;;s18;;s17s19;s19s20;s20s21;s8;s21;s22;s23;s24;;s5s18;d11;d18;s10s11;s21s23;s22s24;s9s30;s6;s1;s2;s3;s4;s7;s12;s13;s14;s15;s16;s17;s19;s19;s20;s21;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;/rC:-.9638,4.116,0;.7462,4.4095,0;-1.1339,5.1067,0;.5761,5.4002,0;-.0247,3.7724,0;-.3647,5.7538,0;6.8948,4.6233,0;6.2936,2.9958,0;7.0609,3.6371,0;5.3507,3.3441,0;5.9519,4.9716,0;4.5834,2.7027,0;3.6444,3.0465,0;2.8771,2.4051,0;3.049,1.42,0;2.2817,.7786,0;1.3427,1.1224,0;.4404,1.062,0;-.5,-.866,0;-.9053,-.0567,0;-2.4504,.51,0;;-1.5056,-.866,0;-1.5056,.8716,0;6.4639,2.0104,0;-4.1881,.3031,0;1.3395,-1.1261,0;-1.8291,-2.5858,0;-1.8237,2.5925,0;8.768,3.9297,0;.2713,2.0476,0;5.7859,5.9577,0;1.3785,.7157,0;5.175,4.3338,0;-2.4554,-.4956,0;-.5,.8716,0;7.9989,3.2906,0;-.5339,6.7394,0;-1.3479,3.7958,0;1.215,4.2356,0;-1.6034,5.2785,0;.9616,5.7187,0;7.2798,4.9423,0;4.6693,2.2102,0;3.5585,3.5391,0;2.4076,2.577,0;3.5185,1.2481,0;2.3676,.2861,0;1.2567,1.615,0;-.0302,-1.037,0;-.5868,-1.3584,0;-.5421,-.4003,0;-2.5702,.9954,0;5.9712,1.9252,0;6.9566,2.0956,0;6.5491,1.5177,0;-4.129,-.1934,0;-4.2472,.7996,0;-4.6846,.2439,0;1.6613,-.7434,0;1.0178,-1.5089,0;1.7222,-1.4479,0;-1.3377,-2.6783,0;-1.9215,-3.0772,0;-2.3205,-2.4934,0;-1.332,2.6833,0;-2.3153,2.5016,0;-1.9145,3.0841,0;8.4485,4.3142,0;9.0876,3.5451,0;9.1526,4.2492,0;.7641,2.1322,0;-.2215,1.9631,0;

Duplicates CHEMBL5188325

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188325.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188325.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188325.sdf

Formula	C₃₁H₃₅ClO₆
MW	539.07
InChIKey	IKMGNYQZFGXXHB-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	73
Number_Heavy_Atoms	38
Number_Rings	4
Number_Bonds	76
Rotat_Bonds	8
Unbranched_Chain	6
Chiral_Centers	5
ONatoms	6
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	2
XLogP3	0
XLogP	6.17
logP	6.2789
PSA	74.97
MR	150.244
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-183.7626
PM7_Total_Energy_ev	-6317.40683
PM7_Electronic_Energy_ev	-59461.62083
PM7_Dipole_Debye	3.94917
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.931
PM7_LUMO_Energy_ev	-1.348
PM7_COSMO_Area_square_ang	548.23
PM7_COSMO_Volue_cubic_ang	657.3
PM7_Electron_Affinity_ev	1.348
PM7_Ionization_Energy_ev	8.931
PM7_Energy_Gap_ev	7.583
PM7_Global_Hardness_ev	3.7915
PM7_Global_Softness_ev	0.2637478570486615
PM7_Chemical_Potential_ev	-5.1395
PM7_Electronigativity_ev	5.1395
PM7_Back_Donation_Energy_ev	-0.947875
PM7_Electrophilicity_ev	3.4833786430172755
OPENEYE_Name	6-[(1~{E},3~{E},5~{E})-6-[(1~{R},3~{R},5~{S},7~{R},8~{S})-8-[2-(4-chlorophenyl)acetyl]-1,3,5,7-tetramethyl-2,6-dioxabicyclo[3.2.1]octan-3-yl]hexa-1,3,5-trienyl]-4-methoxy-5-methyl-pyran-2-one
SMILES	c1cc(ccc1CC(=O)C2C3(CC(OC2(C(O3)C)C)(C=CC=CC=Cc4c(c(cc(=O)o4)OC)C)C)C)Cl
Canonical_SMILES	COc1cc(=O)oc(c1C)/C=C/C=C/C=C/[C@@]1(C)C[C@]2(C)O[C@@H]([C@](O1)([C@H]2C(=O)Cc1ccc(cc1)Cl)C)C
InChI	1/C31H35ClO6/c1-20-25(36-27(34)18-26(20)35-6)11-9-7-8-10-16-29(3)19-30(4)28(31(5,38-29)21(2)37-30)24(33)17-22-12-14-23(32)15-13-22/h7-16,18,21,28H,17,19H2,1-6H3
InChI_3D	1S/C31H35ClO6/c1-20-25(36-27(34)18-26(20)35-6)11-9-7-8-10-16-29(3)19-30(4)28(31(5,38-29)21(2)37-30)24(33)17-22-12-14-23(32)15-13-22/h7-16,18,21,28H,17,19H2,1-6H3/b8-7+,11-9+,16-10+/t21-,28+,29+,30+,31+/m1/s1
AuxInfo	1/0/N:25,26,27,28,29,30,14,15,13,16,12,1,2,3,4,17,31,7,19,8,21,5,6,18,10,9,11,20,22,23,24,38,33,32,37,34,35,36/E:(12,13)(14,15)/rA:73cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;d7s8;d8;s7;s10;w12;s13;w14;s15;w16;;;s18;;s17s19;s19s20;s20s21;s8;s21;s22;s23;s24;;s5s18;d11;d18;s10s11;s21s23;s22s24;s9s30;s6;s1;s2;s3;s4;s7;s12;s13;s14;s15;s16;s17;s19;s19;s20;s21;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;/rC:-.9638,4.116,0;.7462,4.4095,0;-1.1339,5.1067,0;.5761,5.4002,0;-.0247,3.7724,0;-.3647,5.7538,0;6.8948,4.6233,0;6.2936,2.9958,0;7.0609,3.6371,0;5.3507,3.3441,0;5.9519,4.9716,0;4.5834,2.7027,0;3.6444,3.0465,0;2.8771,2.4051,0;3.049,1.42,0;2.2817,.7786,0;1.3427,1.1224,0;.4404,1.062,0;-.5,-.866,0;-.9053,-.0567,0;-2.4504,.51,0;;-1.5056,-.866,0;-1.5056,.8716,0;6.4639,2.0104,0;-4.1881,.3031,0;1.3395,-1.1261,0;-1.8291,-2.5858,0;-1.8237,2.5925,0;8.768,3.9297,0;.2713,2.0476,0;5.7859,5.9577,0;1.3785,.7157,0;5.175,4.3338,0;-2.4554,-.4956,0;-.5,.8716,0;7.9989,3.2906,0;-.5339,6.7394,0;-1.3479,3.7958,0;1.215,4.2356,0;-1.6034,5.2785,0;.9616,5.7187,0;7.2798,4.9423,0;4.6693,2.2102,0;3.5585,3.5391,0;2.4076,2.577,0;3.5185,1.2481,0;2.3676,.2861,0;1.2567,1.615,0;-.0302,-1.037,0;-.5868,-1.3584,0;-.5421,-.4003,0;-2.5702,.9954,0;5.9712,1.9252,0;6.9566,2.0956,0;6.5491,1.5177,0;-4.129,-.1934,0;-4.2472,.7996,0;-4.6846,.2439,0;1.6613,-.7434,0;1.0178,-1.5089,0;1.7222,-1.4479,0;-1.3377,-2.6783,0;-1.9215,-3.0772,0;-2.3205,-2.4934,0;-1.332,2.6833,0;-2.3153,2.5016,0;-1.9145,3.0841,0;8.4485,4.3142,0;9.0876,3.5451,0;9.1526,4.2492,0;.7641,2.1322,0;-.2215,1.9631,0;
Duplicates	CHEMBL5188325
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188325.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188325.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188250-0005188499/CHEMBL5188325.sdf