CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187073 (2528956)

Formula C₂₉H₃₄O₆

MW 478.58

InChIKey QNQIHSZWNPMEON-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 69

Number_Heavy_Atoms 35

Number_Rings 6

Number_Bonds 74

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 8

ONatoms 6

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 4.6

logP 3.6691

PSA 93.06

MR 130.588

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -206.03266

PM7_Total_Energy_ev -5792.09731

PM7_Electronic_Energy_ev -59108.27933

PM7_Dipole_Debye 3.32845

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.527

PM7_LUMO_Energy_ev -0.629

PM7_COSMO_Area_square_ang 448.95

PM7_COSMO_Volue_cubic_ang 572.6

PM7_Electron_Affinity_ev 0.629

PM7_Ionization_Energy_ev 9.527

PM7_Energy_Gap_ev 8.898

PM7_Global_Hardness_ev 4.449

PM7_Global_Softness_ev 0.22476961114857272

PM7_Chemical_Potential_ev -5.078

PM7_Electronigativity_ev 5.078

PM7_Back_Donation_Energy_ev -1.11225

PM7_Electrophilicity_ev 2.8979640368622164

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}]octadecan-18-yl] (~{E})-3-phenylprop-2-enoate

SMILES c1ccc(cc1)C=CC(=O)OC2C3C(=C)C(=O)C24C(CC3)C56CCCC(C5C(C4(OC6)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@@]23CCCC([C@H]2[C@@H]1O)(C)C)/C=C/c1ccccc1

InChI 1/C29H34O6/c1-17-19-11-12-20-27-15-7-14-26(2,3)22(27)24(32)29(33,34-16-27)28(20,23(17)31)25(19)35-21(30)13-10-18-8-5-4-6-9-18/h4-6,8-10,13,19-20,22,24-25,32-33H,1,7,11-12,14-16H2,2-3H3

InChI_3D 1S/C29H34O6/c1-17-19-11-12-20-27-15-7-14-26(2,3)22(27)24(32)29(33,34-16-27)28(20,23(17)31)25(19)35-21(30)13-10-18-8-5-4-6-9-18/h4-6,8-10,13,19-20,22,24-25,32-33H,1,7,11-12,14-16H2,2-3H3/b13-10+/t19-,20-,22+,24-,25+,27+,28-,29+/m0/s1

AuxInfo 1/0/N:9,28,29,1,2,3,13,4,5,10,14,15,11,17,16,18,7,6,19,20,12,21,8,23,22,26,25,24,27,31,30,33,34,32,35/E:(2,3)(5,6)(8,9)/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;d7;s6;w10;s11;;;s14;s13;s13;;s7s14;s15;;s19;s21;s8s20s22;s16s18s20s21;s17s21;s23s24;s26;s26;d8;d12;s18s27;s23;s27;s12s22;s1;s2;s3;s4;s5;s9;s9;s10;s11;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s22;s23;s28;s28;s28;s29;s29;s29;s33;s34;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-.3308,7.5694,0;-1.0739,8.2385,0;.6474,7.7773,0;0,3.0104,0;-.866,3.5104,0;-.866,4.5104,0;-2.6445,6.1562,0;-2.0408,5.4938,0;-2.7938,6.1518,0;-2.749,7.1508,0;-3.4535,5.5685,0;-2.4354,4.1672,0;-.7375,6.6559,0;-2.749,7.1508,0;-4.4715,6.9697,0;-1.7321,6.7604,0;-4.367,5.9752,0;-1.94,7.7385,0;-3.6625,7.5575,0;-4.367,5.9752,0;-3.4535,5.5685,0;-4.7904,4.2772,0;-6.1128,6.0973,0;-.9694,9.2331,0;0,5.0104,0;-3.3489,4.5739,0;-4.6089,5.0049,0;-3.558,6.563,0;-1.7321,5.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.8019,8.2529,0;.9819,7.4058,0;.433,3.2604,0;-1.299,3.2604,0;-2.1638,6.2941,0;-2.4253,5.7068,0;-1.8443,5.0341,0;-2.4453,5.1999,0;-3.0308,5.7115,0;-3.2758,6.2848,0;-2.628,7.6359,0;-2.2502,7.1159,0;-3.0938,5.2211,0;-3.7331,5.1539,0;-2.0757,3.8199,0;-2.715,3.7527,0;-.4142,6.2745,0;-2.8012,7.648,0;-4.9283,7.1731,0;-2.2293,6.7081,0;-4.8658,6.0101,0;-4.3052,4.1562,0;-5.2755,4.3981,0;-4.9113,3.792,0;-6.1476,5.5985,0;-6.0779,6.596,0;-6.6115,6.1321,0;-5.0896,4.8671,0;-4.0148,6.7663,0;

Duplicates CHEMBL5187073

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187073.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187073.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187073.sdf

Formula	C₂₉H₃₄O₆
MW	478.58
InChIKey	QNQIHSZWNPMEON-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	69
Number_Heavy_Atoms	35
Number_Rings	6
Number_Bonds	74
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	8
ONatoms	6
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	4.6
logP	3.6691
PSA	93.06
MR	130.588
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-206.03266
PM7_Total_Energy_ev	-5792.09731
PM7_Electronic_Energy_ev	-59108.27933
PM7_Dipole_Debye	3.32845
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.527
PM7_LUMO_Energy_ev	-0.629
PM7_COSMO_Area_square_ang	448.95
PM7_COSMO_Volue_cubic_ang	572.6
PM7_Electron_Affinity_ev	0.629
PM7_Ionization_Energy_ev	9.527
PM7_Energy_Gap_ev	8.898
PM7_Global_Hardness_ev	4.449
PM7_Global_Softness_ev	0.22476961114857272
PM7_Chemical_Potential_ev	-5.078
PM7_Electronigativity_ev	5.078
PM7_Back_Donation_Energy_ev	-1.11225
PM7_Electrophilicity_ev	2.8979640368622164
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}]octadecan-18-yl] (~{E})-3-phenylprop-2-enoate
SMILES	c1ccc(cc1)C=CC(=O)OC2C3C(=C)C(=O)C24C(CC3)C56CCCC(C5C(C4(OC6)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@@]23CCCC([C@H]2[C@@H]1O)(C)C)/C=C/c1ccccc1
InChI	1/C29H34O6/c1-17-19-11-12-20-27-15-7-14-26(2,3)22(27)24(32)29(33,34-16-27)28(20,23(17)31)25(19)35-21(30)13-10-18-8-5-4-6-9-18/h4-6,8-10,13,19-20,22,24-25,32-33H,1,7,11-12,14-16H2,2-3H3
InChI_3D	1S/C29H34O6/c1-17-19-11-12-20-27-15-7-14-26(2,3)22(27)24(32)29(33,34-16-27)28(20,23(17)31)25(19)35-21(30)13-10-18-8-5-4-6-9-18/h4-6,8-10,13,19-20,22,24-25,32-33H,1,7,11-12,14-16H2,2-3H3/b13-10+/t19-,20-,22+,24-,25+,27+,28-,29+/m0/s1
AuxInfo	1/0/N:9,28,29,1,2,3,13,4,5,10,14,15,11,17,16,18,7,6,19,20,12,21,8,23,22,26,25,24,27,31,30,33,34,32,35/E:(2,3)(5,6)(8,9)/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;d7;s6;w10;s11;;;s14;s13;s13;;s7s14;s15;;s19;s21;s8s20s22;s16s18s20s21;s17s21;s23s24;s26;s26;d8;d12;s18s27;s23;s27;s12s22;s1;s2;s3;s4;s5;s9;s9;s10;s11;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s22;s23;s28;s28;s28;s29;s29;s29;s33;s34;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-.3308,7.5694,0;-1.0739,8.2385,0;.6474,7.7773,0;0,3.0104,0;-.866,3.5104,0;-.866,4.5104,0;-2.6445,6.1562,0;-2.0408,5.4938,0;-2.7938,6.1518,0;-2.749,7.1508,0;-3.4535,5.5685,0;-2.4354,4.1672,0;-.7375,6.6559,0;-2.749,7.1508,0;-4.4715,6.9697,0;-1.7321,6.7604,0;-4.367,5.9752,0;-1.94,7.7385,0;-3.6625,7.5575,0;-4.367,5.9752,0;-3.4535,5.5685,0;-4.7904,4.2772,0;-6.1128,6.0973,0;-.9694,9.2331,0;0,5.0104,0;-3.3489,4.5739,0;-4.6089,5.0049,0;-3.558,6.563,0;-1.7321,5.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.8019,8.2529,0;.9819,7.4058,0;.433,3.2604,0;-1.299,3.2604,0;-2.1638,6.2941,0;-2.4253,5.7068,0;-1.8443,5.0341,0;-2.4453,5.1999,0;-3.0308,5.7115,0;-3.2758,6.2848,0;-2.628,7.6359,0;-2.2502,7.1159,0;-3.0938,5.2211,0;-3.7331,5.1539,0;-2.0757,3.8199,0;-2.715,3.7527,0;-.4142,6.2745,0;-2.8012,7.648,0;-4.9283,7.1731,0;-2.2293,6.7081,0;-4.8658,6.0101,0;-4.3052,4.1562,0;-5.2755,4.3981,0;-4.9113,3.792,0;-6.1476,5.5985,0;-6.0779,6.596,0;-6.6115,6.1321,0;-5.0896,4.8671,0;-4.0148,6.7663,0;
Duplicates	CHEMBL5187073
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187073.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187073.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187073.sdf