CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191664 (2534000)

Formula C₂₉H₃₀O₇

MW 490.55

InChIKey FUSSHQOVWXKHRZ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 66

Number_Heavy_Atoms 36

Number_Rings 8

Number_Bonds 73

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 9

ONatoms 7

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.95

logP 3.3674

PSA 90.19

MR 127.887

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -141.15451

PM7_Total_Energy_ev -6029.76098

PM7_Electronic_Energy_ev -58381.81684

PM7_Dipole_Debye 5.70637

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.697

PM7_LUMO_Energy_ev -0.788

PM7_COSMO_Area_square_ang 460.72

PM7_COSMO_Volue_cubic_ang 576.62

PM7_Electron_Affinity_ev 0.788

PM7_Ionization_Energy_ev 9.697

PM7_Energy_Gap_ev 8.909

PM7_Global_Hardness_ev 4.4545

PM7_Global_Softness_ev 0.22449208665394546

PM7_Chemical_Potential_ev -5.2425

PM7_Electronigativity_ev 5.2425

PM7_Back_Donation_Energy_ev -1.113625

PM7_Electrophilicity_ev 3.0849485071276237

OPENEYE_Name [(1~{S},2~{S},4~{S},5~{S},7~{S},8~{R},9~{R},11~{S},13~{S})-7-isopropyl-1-methyl-17-oxo-3,6,10,16-tetraoxaheptacyclo[11.7.0.0^{2,4}.0^{2,9}.0^{5,7}.0^{9,11}.0^{14,18}]icos-14(18)-en-8-yl] (~{E})-3-phenylprop-2-enoate

SMILES c1ccc(cc1)C=CC(=O)OC2C34C(O3)CC5C6=C(C(=O)OC6)CCC5(C47C(O7)C8C2(O8)C(C)C)C

Canonical_SMILES O=C(O[C@@H]1[C@]2(O[C@H]2[C@H]2[C@@]3([C@@]41O[C@H]4C[C@@H]1[C@]3(C)CCC3=C1COC3=O)O2)C(C)C)/C=C/c1ccccc1

InChI 1/C29H30O7/c1-15(2)27-22(35-27)23-29(36-23)26(3)12-11-17-18(14-32-24(17)31)19(26)13-20-28(29,34-20)25(27)33-21(30)10-9-16-7-5-4-6-8-16/h4-10,15,19-20,22-23,25H,11-14H2,1-3H3

InChI_3D 1S/C29H30O7/c1-15(2)27-22(35-27)23-29(36-23)26(3)12-11-17-18(14-32-24(17)31)19(26)13-20-28(29,34-20)25(27)33-21(30)10-9-16-7-5-4-6-8-16/h4-10,15,19-20,22-23,25H,11-14H2,1-3H3/b10-9+/t19-,20-,22-,23-,25+,26-,27-,28+,29+/m0/s1

AuxInfo 1/0/N:27,28,26,1,2,3,4,5,10,11,13,15,16,14,29,6,7,8,17,18,12,20,19,9,21,22,25,23,24,31,30,32,36,33,35,34/E:(1,2)(5,6)(7,8)/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;s7;s6;w10;s11;s7;s8;s13;;s8s16;s16;;s19;;s15s17;s18s21;s19s22s23;s20s21;s22;;;s25s27s28;d9;d12;s9s14;s18s23;s19s24;s20s25;s12s21;s1;s2;s3;s4;s5;s10;s11;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s20;s21;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;4.582,6.8319,0;3.9392,6.0658,0;5.5092,6.4572,0;0,3.0104,0;-.866,3.5104,0;-.866,4.5104,0;4.24,7.7715,0;4.4691,5.2178,0;3.2552,7.9452,0;2.3116,5.4734,0;2.9544,6.2395,0;1.3268,5.6471,0;1.2856,8.2925,0;.3008,8.4661,0;0,6.7604,0;2.6124,7.1791,0;.9848,6.5868,0;1.6276,7.3528,0;-.342,7.7001,0;1.9696,6.4131,0;-2.3285,8.0412,0;-2.9262,6.7595,0;-1.9865,7.1016,0;6.3573,6.9872,0;-1.7321,5.0104,0;5.4394,5.4597,0;.342,5.8207,0;2.2704,8.1188,0;-.684,8.6398,0;0,5.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.433,3.2604,0;-1.299,3.2604,0;4.24,8.2715,0;4.7324,7.8584,0;4.6402,4.7479,0;4.0198,4.9986,0;2.8222,8.1952,0;3.4262,8.415,0;2.7446,5.2234,0;2.1406,5.0036,0;3.2758,6.6225,0;1.24,5.1547,0;1.3724,8.7849,0;.3876,8.9585,0;-.4924,6.6736,0;2.3526,6.0917,0;1.5866,6.7345,0;1.6482,6.0301,0;-1.8587,8.2123,0;-2.4995,8.5111,0;-2.7983,7.8702,0;-2.7552,6.2897,0;-3.396,6.5885,0;-3.0972,7.2294,0;-1.8155,6.6317,0;

Duplicates CHEMBL5191664

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191664.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191664.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191664.sdf

Formula	C₂₉H₃₀O₇
MW	490.55
InChIKey	FUSSHQOVWXKHRZ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	66
Number_Heavy_Atoms	36
Number_Rings	8
Number_Bonds	73
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	9
ONatoms	7
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.95
logP	3.3674
PSA	90.19
MR	127.887
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-141.15451
PM7_Total_Energy_ev	-6029.76098
PM7_Electronic_Energy_ev	-58381.81684
PM7_Dipole_Debye	5.70637
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.697
PM7_LUMO_Energy_ev	-0.788
PM7_COSMO_Area_square_ang	460.72
PM7_COSMO_Volue_cubic_ang	576.62
PM7_Electron_Affinity_ev	0.788
PM7_Ionization_Energy_ev	9.697
PM7_Energy_Gap_ev	8.909
PM7_Global_Hardness_ev	4.4545
PM7_Global_Softness_ev	0.22449208665394546
PM7_Chemical_Potential_ev	-5.2425
PM7_Electronigativity_ev	5.2425
PM7_Back_Donation_Energy_ev	-1.113625
PM7_Electrophilicity_ev	3.0849485071276237
OPENEYE_Name	[(1~{S},2~{S},4~{S},5~{S},7~{S},8~{R},9~{R},11~{S},13~{S})-7-isopropyl-1-methyl-17-oxo-3,6,10,16-tetraoxaheptacyclo[11.7.0.0^{2,4}.0^{2,9}.0^{5,7}.0^{9,11}.0^{14,18}]icos-14(18)-en-8-yl] (~{E})-3-phenylprop-2-enoate
SMILES	c1ccc(cc1)C=CC(=O)OC2C34C(O3)CC5C6=C(C(=O)OC6)CCC5(C47C(O7)C8C2(O8)C(C)C)C
Canonical_SMILES	O=C(O[C@@H]1[C@]2(O[C@H]2[C@H]2[C@@]3([C@@]41O[C@H]4C[C@@H]1[C@]3(C)CCC3=C1COC3=O)O2)C(C)C)/C=C/c1ccccc1
InChI	1/C29H30O7/c1-15(2)27-22(35-27)23-29(36-23)26(3)12-11-17-18(14-32-24(17)31)19(26)13-20-28(29,34-20)25(27)33-21(30)10-9-16-7-5-4-6-8-16/h4-10,15,19-20,22-23,25H,11-14H2,1-3H3
InChI_3D	1S/C29H30O7/c1-15(2)27-22(35-27)23-29(36-23)26(3)12-11-17-18(14-32-24(17)31)19(26)13-20-28(29,34-20)25(27)33-21(30)10-9-16-7-5-4-6-8-16/h4-10,15,19-20,22-23,25H,11-14H2,1-3H3/b10-9+/t19-,20-,22-,23-,25+,26-,27-,28+,29+/m0/s1
AuxInfo	1/0/N:27,28,26,1,2,3,4,5,10,11,13,15,16,14,29,6,7,8,17,18,12,20,19,9,21,22,25,23,24,31,30,32,36,33,35,34/E:(1,2)(5,6)(7,8)/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;s7;s6;w10;s11;s7;s8;s13;;s8s16;s16;;s19;;s15s17;s18s21;s19s22s23;s20s21;s22;;;s25s27s28;d9;d12;s9s14;s18s23;s19s24;s20s25;s12s21;s1;s2;s3;s4;s5;s10;s11;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s20;s21;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;4.582,6.8319,0;3.9392,6.0658,0;5.5092,6.4572,0;0,3.0104,0;-.866,3.5104,0;-.866,4.5104,0;4.24,7.7715,0;4.4691,5.2178,0;3.2552,7.9452,0;2.3116,5.4734,0;2.9544,6.2395,0;1.3268,5.6471,0;1.2856,8.2925,0;.3008,8.4661,0;0,6.7604,0;2.6124,7.1791,0;.9848,6.5868,0;1.6276,7.3528,0;-.342,7.7001,0;1.9696,6.4131,0;-2.3285,8.0412,0;-2.9262,6.7595,0;-1.9865,7.1016,0;6.3573,6.9872,0;-1.7321,5.0104,0;5.4394,5.4597,0;.342,5.8207,0;2.2704,8.1188,0;-.684,8.6398,0;0,5.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.433,3.2604,0;-1.299,3.2604,0;4.24,8.2715,0;4.7324,7.8584,0;4.6402,4.7479,0;4.0198,4.9986,0;2.8222,8.1952,0;3.4262,8.415,0;2.7446,5.2234,0;2.1406,5.0036,0;3.2758,6.6225,0;1.24,5.1547,0;1.3724,8.7849,0;.3876,8.9585,0;-.4924,6.6736,0;2.3526,6.0917,0;1.5866,6.7345,0;1.6482,6.0301,0;-1.8587,8.2123,0;-2.4995,8.5111,0;-2.7983,7.8702,0;-2.7552,6.2897,0;-3.396,6.5885,0;-3.0972,7.2294,0;-1.8155,6.6317,0;
Duplicates	CHEMBL5191664
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191664.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191664.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191664.sdf