CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190482 (2532715)

Formula C₃₀H₃₂O₈

MW 520.58

InChIKey SSKKFWAJGAARKW-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 70

Number_Heavy_Atoms 38

Number_Rings 7

Number_Bonds 76

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 8

ONatoms 8

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 3.36

logP 3.1738

PSA 111.52

MR 136.177

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -240.93581

PM7_Total_Energy_ev -6477.04539

PM7_Electronic_Energy_ev -65235.28084

PM7_Dipole_Debye 3.328

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.002

PM7_LUMO_Energy_ev -0.775

PM7_COSMO_Area_square_ang 470.73

PM7_COSMO_Volue_cubic_ang 596.28

PM7_Electron_Affinity_ev 0.775

PM7_Ionization_Energy_ev 9.002

PM7_Energy_Gap_ev 8.227

PM7_Global_Hardness_ev 4.1135

PM7_Global_Softness_ev 0.24310198128114743

PM7_Chemical_Potential_ev -4.8885

PM7_Electronigativity_ev 4.8885

PM7_Back_Donation_Energy_ev -1.028375

PM7_Electrophilicity_ev 2.9047565637534944

OPENEYE_Name [(1~{R},2~{S},5~{S},8~{R},9~{S},10~{S},11~{R},18~{R})-9,10-dihydroxy-12,12-dimethyl-6-methylene-7-oxo-17-oxapentacyclo[7.6.2.1^{5,8}.0^{1,11}.0^{2,8}]octadec-14-en-18-yl] (~{E})-3-(1,3-benzodioxol-4-yl)prop-2-enoate

SMILES c1cc(c2c(c1)OCO2)C=CC(=O)OC3C4C(=C)C(=O)C35C(CC4)C67C=CCC(C6C(C5(OC7)O)O)(C)C

Canonical_SMILES O=C(O[C@@H]1[C@H]2CC[C@@H]3[C@@]1(C(=O)C2=C)[C@]1(O)OC[C@@]23C=CCC([C@H]2[C@@H]1O)(C)C)/C=C/c1cccc2c1OCO2

InChI 1/C30H32O8/c1-16-18-9-10-20-28-13-5-12-27(2,3)23(28)25(33)30(34,37-14-28)29(20,24(16)32)26(18)38-21(31)11-8-17-6-4-7-19-22(17)36-15-35-19/h4-8,11,13,18,20,23,25-26,33-34H,1,9-10,12,14-15H2,2-3H3

InChI_3D 1S/C30H32O8/c1-16-18-9-10-20-28-13-5-12-27(2,3)23(28)25(33)30(34,37-14-28)29(20,24(16)32)26(18)38-21(31)11-8-17-6-4-7-19-22(17)36-15-35-19/h4-8,11,13,18,20,23,25-26,33-34H,1,9-10,12,14-15H2,2-3H3/b11-8+/t18-,20-,23+,25-,26+,28+,29-,30+/m0/s1

AuxInfo 1/0/N:11,29,30,1,7,2,3,12,16,17,13,15,8,18,19,9,4,20,5,21,14,6,22,10,24,23,27,25,26,28,32,31,36,37,33,34,35,38/E:(2,3)/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;;s9;d9;s4;w12;s13;s7;;s16;;;s9s16;s17;;s20;s22;s8s18s21s22;s10s21s23;s15s22;s24s26;s27;s27;d10;d14;s5s19;s6s19;s18s28;s24;s28;s14s23;s1;s2;s3;s7;s8;s11;s11;s12;s13;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s22;s23;s24;s29;s29;s29;s30;s30;s30;s36;s37;/rC:;0,-1.0058,0;.868,.5079,0;.868,-1.5037,0;1.736,0,0;1.736,-1.0071,0;-3.548,-2.9422,0;-4.4613,-2.5349,0;-2.5962,-1.6337,0;-3.5474,-1.9422,0;-2.2866,-.6828,0;.867,-3.2537,0;.0007,-3.7532,0;-.865,-3.2527,0;-3.444,-3.9368,0;-5.1667,-4.1169,0;-5.2706,-3.1223,0;-2.4267,-5.3386,0;3.2858,-.5036,0;-2.0088,-2.4431,0;-4.4613,-2.5349,0;-5.1667,-4.1169,0;-2.5971,-3.2517,0;-4.2534,-4.5241,0;-5.2706,-3.1223,0;-3.548,-2.9422,0;-4.2534,-4.5241,0;-3.444,-3.9368,0;-3.5344,-5.2192,0;-5.2328,-5.9744,0;-4.3561,-1.354,0;-.8645,-2.2527,0;2.6938,.311,0;2.6938,-1.3184,0;-2.5307,-4.344,0;-4.813,-5.3528,0;-3.2621,-5.6773,0;-1.7313,-3.7522,0;-.4337,.2487,0;-.4327,-1.2564,0;.868,1.0079,0;-3.1433,-2.6485,0;-4.5133,-2.0377,0;-1.7975,-.5792,0;-2.621,-.3111,0;1.2999,-3.5039,0;.0004,-4.2532,0;-2.9633,-3.7992,0;-3.2251,-4.3863,0;-5.2879,-4.6019,0;-5.6654,-4.0817,0;-5.7513,-3.2598,0;-5.4896,-2.6727,0;-1.946,-5.2011,0;-2.2078,-5.7881,0;3.6573,-.169,0;3.6574,-.8382,0;-1.7586,-2.0102,0;-4.4093,-3.0322,0;-4.762,-3.8232,0;-2.8007,-3.7084,0;-3.8939,-4.8716,0;-3.8819,-5.5786,0;-3.1869,-4.8597,0;-3.1749,-5.5667,0;-4.8184,-6.2542,0;-5.6471,-5.6945,0;-5.5126,-6.3887,0;-5.3118,-5.3177,0;-2.8054,-5.8809,0;

Duplicates CHEMBL5190482

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190482.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190482.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190482.sdf

Formula	C₃₀H₃₂O₈
MW	520.58
InChIKey	SSKKFWAJGAARKW-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	70
Number_Heavy_Atoms	38
Number_Rings	7
Number_Bonds	76
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	8
ONatoms	8
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	3.36
logP	3.1738
PSA	111.52
MR	136.177
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-240.93581
PM7_Total_Energy_ev	-6477.04539
PM7_Electronic_Energy_ev	-65235.28084
PM7_Dipole_Debye	3.328
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.002
PM7_LUMO_Energy_ev	-0.775
PM7_COSMO_Area_square_ang	470.73
PM7_COSMO_Volue_cubic_ang	596.28
PM7_Electron_Affinity_ev	0.775
PM7_Ionization_Energy_ev	9.002
PM7_Energy_Gap_ev	8.227
PM7_Global_Hardness_ev	4.1135
PM7_Global_Softness_ev	0.24310198128114743
PM7_Chemical_Potential_ev	-4.8885
PM7_Electronigativity_ev	4.8885
PM7_Back_Donation_Energy_ev	-1.028375
PM7_Electrophilicity_ev	2.9047565637534944
OPENEYE_Name	[(1~{R},2~{S},5~{S},8~{R},9~{S},10~{S},11~{R},18~{R})-9,10-dihydroxy-12,12-dimethyl-6-methylene-7-oxo-17-oxapentacyclo[7.6.2.1^{5,8}.0^{1,11}.0^{2,8}]octadec-14-en-18-yl] (~{E})-3-(1,3-benzodioxol-4-yl)prop-2-enoate
SMILES	c1cc(c2c(c1)OCO2)C=CC(=O)OC3C4C(=C)C(=O)C35C(CC4)C67C=CCC(C6C(C5(OC7)O)O)(C)C
Canonical_SMILES	O=C(O[C@@H]1[C@H]2CC[C@@H]3[C@@]1(C(=O)C2=C)[C@]1(O)OC[C@@]23C=CCC([C@H]2[C@@H]1O)(C)C)/C=C/c1cccc2c1OCO2
InChI	1/C30H32O8/c1-16-18-9-10-20-28-13-5-12-27(2,3)23(28)25(33)30(34,37-14-28)29(20,24(16)32)26(18)38-21(31)11-8-17-6-4-7-19-22(17)36-15-35-19/h4-8,11,13,18,20,23,25-26,33-34H,1,9-10,12,14-15H2,2-3H3
InChI_3D	1S/C30H32O8/c1-16-18-9-10-20-28-13-5-12-27(2,3)23(28)25(33)30(34,37-14-28)29(20,24(16)32)26(18)38-21(31)11-8-17-6-4-7-19-22(17)36-15-35-19/h4-8,11,13,18,20,23,25-26,33-34H,1,9-10,12,14-15H2,2-3H3/b11-8+/t18-,20-,23+,25-,26+,28+,29-,30+/m0/s1
AuxInfo	1/0/N:11,29,30,1,7,2,3,12,16,17,13,15,8,18,19,9,4,20,5,21,14,6,22,10,24,23,27,25,26,28,32,31,36,37,33,34,35,38/E:(2,3)/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;;s9;d9;s4;w12;s13;s7;;s16;;;s9s16;s17;;s20;s22;s8s18s21s22;s10s21s23;s15s22;s24s26;s27;s27;d10;d14;s5s19;s6s19;s18s28;s24;s28;s14s23;s1;s2;s3;s7;s8;s11;s11;s12;s13;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s22;s23;s24;s29;s29;s29;s30;s30;s30;s36;s37;/rC:;0,-1.0058,0;.868,.5079,0;.868,-1.5037,0;1.736,0,0;1.736,-1.0071,0;-3.548,-2.9422,0;-4.4613,-2.5349,0;-2.5962,-1.6337,0;-3.5474,-1.9422,0;-2.2866,-.6828,0;.867,-3.2537,0;.0007,-3.7532,0;-.865,-3.2527,0;-3.444,-3.9368,0;-5.1667,-4.1169,0;-5.2706,-3.1223,0;-2.4267,-5.3386,0;3.2858,-.5036,0;-2.0088,-2.4431,0;-4.4613,-2.5349,0;-5.1667,-4.1169,0;-2.5971,-3.2517,0;-4.2534,-4.5241,0;-5.2706,-3.1223,0;-3.548,-2.9422,0;-4.2534,-4.5241,0;-3.444,-3.9368,0;-3.5344,-5.2192,0;-5.2328,-5.9744,0;-4.3561,-1.354,0;-.8645,-2.2527,0;2.6938,.311,0;2.6938,-1.3184,0;-2.5307,-4.344,0;-4.813,-5.3528,0;-3.2621,-5.6773,0;-1.7313,-3.7522,0;-.4337,.2487,0;-.4327,-1.2564,0;.868,1.0079,0;-3.1433,-2.6485,0;-4.5133,-2.0377,0;-1.7975,-.5792,0;-2.621,-.3111,0;1.2999,-3.5039,0;.0004,-4.2532,0;-2.9633,-3.7992,0;-3.2251,-4.3863,0;-5.2879,-4.6019,0;-5.6654,-4.0817,0;-5.7513,-3.2598,0;-5.4896,-2.6727,0;-1.946,-5.2011,0;-2.2078,-5.7881,0;3.6573,-.169,0;3.6574,-.8382,0;-1.7586,-2.0102,0;-4.4093,-3.0322,0;-4.762,-3.8232,0;-2.8007,-3.7084,0;-3.8939,-4.8716,0;-3.8819,-5.5786,0;-3.1869,-4.8597,0;-3.1749,-5.5667,0;-4.8184,-6.2542,0;-5.6471,-5.6945,0;-5.5126,-6.3887,0;-5.3118,-5.3177,0;-2.8054,-5.8809,0;
Duplicates	CHEMBL5190482
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190482.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190482.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190482.sdf