CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195985 (2538738)

Formula C₃₁H₃₆O₇

MW 520.62

InChIKey WDNJZNRBOLHWOH-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 74

Number_Heavy_Atoms 38

Number_Rings 4

Number_Bonds 77

Rotat_Bonds 8

Unbranched_Chain 6

Chiral_Centers 5

ONatoms 7

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 7

Lipinski_Violations 2

XLogP3 0

XLogP 5.33

logP 5.7052

PSA 84.2

MR 147.141

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -209.14836

PM7_Total_Energy_ev -6358.77843

PM7_Electronic_Energy_ev -61676.7999

PM7_Dipole_Debye 5.03463

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.943

PM7_LUMO_Energy_ev -1.361

PM7_COSMO_Area_square_ang 527.19

PM7_COSMO_Volue_cubic_ang 643.98

PM7_Electron_Affinity_ev 1.361

PM7_Ionization_Energy_ev 8.943

PM7_Energy_Gap_ev 7.582

PM7_Global_Hardness_ev 3.791

PM7_Global_Softness_ev 0.2637826431020839

PM7_Chemical_Potential_ev -5.152

PM7_Electronigativity_ev 5.152

PM7_Back_Donation_Energy_ev -0.94775

PM7_Electrophilicity_ev 3.5008050646267477

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

SMILES c1cc(ccc1C(=O)C2C3(CC(OC2(C(O3)C)C)(C=CC=CC=Cc4c(c(cc(=O)o4)OC)C)C)C)OC

Canonical_SMILES COc1ccc(cc1)C(=O)[C@H]1[C@@]2(C)O[C@@H]([C@]1(C)O[C@@](C2)(C)/C=C/C=C/C=C/c1oc(=O)cc(c1C)OC)C

InChI 1/C31H36O7/c1-20-24(36-26(32)18-25(20)35-7)12-10-8-9-11-17-29(3)19-30(4)28(31(5,38-29)21(2)37-30)27(33)22-13-15-23(34-6)16-14-22/h8-18,21,28H,19H2,1-7H3

InChI_3D 1S/C31H36O7/c1-20-24(36-26(32)18-25(20)35-7)12-10-8-9-11-17-29(3)19-30(4)28(31(5,38-29)21(2)37-30)27(33)22-13-15-23(34-6)16-14-22/h8-18,21,28H,19H2,1-7H3/b9-8+,12-10+,17-11+/t21-,28+,29+,30+,31+/m1/s1

AuxInfo 1/0/N:25,26,27,28,29,30,31,14,15,13,16,12,1,2,3,4,17,7,19,8,21,5,6,10,9,11,18,20,22,23,24,32,33,37,38,34,35,36/E:(13,14)(15,16)/rA:74cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;d7s8;d8;s7;s10;w12;s13;w14;s15;w16;s5;;s18;;s17s19;s19s20;s20s21;s8;s21;s22;s23;s24;;;d11;d18;s10s11;s21s23;s22s24;s6s30;s9s31;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;s31;/rC:2.2484,-.5301,0;2.8493,1.0975,0;3.1914,-.8783,0;3.7923,.7494,0;2.0821,.456,0;3.9681,-.2403,0;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;1.9381,2.7489,0;1.1708,2.1075,0;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;.7654,-.6435,0;-1.8291,-2.5858,0;-1.8237,2.5925,0;5.0754,-1.5722,0;9.4716,3.6698,0;5.7859,5.9577,0;.2713,2.0476,0;5.175,4.3338,0;-2.4554,-.4956,0;-.5,.8716,0;4.9062,-.5866,0;8.7024,3.0307,0;1.8634,-.8492,0;2.764,1.5902,0;3.2745,-1.3713,0;4.1758,1.0701,0;7.2798,4.9423,0;4.6693,2.2102,0;3.5585,3.5391,0;2.963,1.9126,0;1.8522,3.2415,0;.7013,2.2794,0;1.8122,.9505,0;-.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;1.0872,-.2608,0;.4437,-1.0262,0;1.1482,-.9653,0;-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;4.5826,-1.6568,0;5.1599,-2.065,0;5.5682,-1.4876,0;9.152,4.0543,0;9.7911,3.2852,0;9.8561,3.9893,0;

Duplicates CHEMBL5195985

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195985.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195985.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195985.sdf

Formula	C₃₁H₃₆O₇
MW	520.62
InChIKey	WDNJZNRBOLHWOH-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	74
Number_Heavy_Atoms	38
Number_Rings	4
Number_Bonds	77
Rotat_Bonds	8
Unbranched_Chain	6
Chiral_Centers	5
ONatoms	7
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	7
Lipinski_Violations	2
XLogP3	0
XLogP	5.33
logP	5.7052
PSA	84.2
MR	147.141
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-209.14836
PM7_Total_Energy_ev	-6358.77843
PM7_Electronic_Energy_ev	-61676.7999
PM7_Dipole_Debye	5.03463
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.943
PM7_LUMO_Energy_ev	-1.361
PM7_COSMO_Area_square_ang	527.19
PM7_COSMO_Volue_cubic_ang	643.98
PM7_Electron_Affinity_ev	1.361
PM7_Ionization_Energy_ev	8.943
PM7_Energy_Gap_ev	7.582
PM7_Global_Hardness_ev	3.791
PM7_Global_Softness_ev	0.2637826431020839
PM7_Chemical_Potential_ev	-5.152
PM7_Electronigativity_ev	5.152
PM7_Back_Donation_Energy_ev	-0.94775
PM7_Electrophilicity_ev	3.5008050646267477
OPENEYE_Name	4-methoxy-6-[(1~{E},3~{E},5~{E})-6-[(1~{R},3~{R},5~{S},7~{R},8~{S})-8-(4-methoxybenzoyl)-1,3,5,7-tetramethyl-2,6-dioxabicyclo[3.2.1]octan-3-yl]hexa-1,3,5-trienyl]-5-methyl-pyran-2-one
SMILES	c1cc(ccc1C(=O)C2C3(CC(OC2(C(O3)C)C)(C=CC=CC=Cc4c(c(cc(=O)o4)OC)C)C)C)OC
Canonical_SMILES	COc1ccc(cc1)C(=O)[C@H]1[C@@]2(C)O[C@@H]([C@]1(C)O[C@@](C2)(C)/C=C/C=C/C=C/c1oc(=O)cc(c1C)OC)C
InChI	1/C31H36O7/c1-20-24(36-26(32)18-25(20)35-7)12-10-8-9-11-17-29(3)19-30(4)28(31(5,38-29)21(2)37-30)27(33)22-13-15-23(34-6)16-14-22/h8-18,21,28H,19H2,1-7H3
InChI_3D	1S/C31H36O7/c1-20-24(36-26(32)18-25(20)35-7)12-10-8-9-11-17-29(3)19-30(4)28(31(5,38-29)21(2)37-30)27(33)22-13-15-23(34-6)16-14-22/h8-18,21,28H,19H2,1-7H3/b9-8+,12-10+,17-11+/t21-,28+,29+,30+,31+/m1/s1
AuxInfo	1/0/N:25,26,27,28,29,30,31,14,15,13,16,12,1,2,3,4,17,7,19,8,21,5,6,10,9,11,18,20,22,23,24,32,33,37,38,34,35,36/E:(13,14)(15,16)/rA:74cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;d7s8;d8;s7;s10;w12;s13;w14;s15;w16;s5;;s18;;s17s19;s19s20;s20s21;s8;s21;s22;s23;s24;;;d11;d18;s10s11;s21s23;s22s24;s6s30;s9s31;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;s31;/rC:2.2484,-.5301,0;2.8493,1.0975,0;3.1914,-.8783,0;3.7923,.7494,0;2.0821,.456,0;3.9681,-.2403,0;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;1.9381,2.7489,0;1.1708,2.1075,0;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;.7654,-.6435,0;-1.8291,-2.5858,0;-1.8237,2.5925,0;5.0754,-1.5722,0;9.4716,3.6698,0;5.7859,5.9577,0;.2713,2.0476,0;5.175,4.3338,0;-2.4554,-.4956,0;-.5,.8716,0;4.9062,-.5866,0;8.7024,3.0307,0;1.8634,-.8492,0;2.764,1.5902,0;3.2745,-1.3713,0;4.1758,1.0701,0;7.2798,4.9423,0;4.6693,2.2102,0;3.5585,3.5391,0;2.963,1.9126,0;1.8522,3.2415,0;.7013,2.2794,0;1.8122,.9505,0;-.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;1.0872,-.2608,0;.4437,-1.0262,0;1.1482,-.9653,0;-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;4.5826,-1.6568,0;5.1599,-2.065,0;5.5682,-1.4876,0;9.152,4.0543,0;9.7911,3.2852,0;9.8561,3.9893,0;
Duplicates	CHEMBL5195985
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195985.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195985.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195750-0005195999/CHEMBL5195985.sdf