CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198968 (2541924)

Formula C₃₀H₃₄O₆

MW 490.6

InChIKey USWDCFMEFCAKIM-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 70

Number_Heavy_Atoms 36

Number_Rings 7

Number_Bonds 76

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 10

ONatoms 6

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.32

logP 3.9949

PSA 89.9

MR 132.56

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -178.72537

PM7_Total_Energy_ev -5914.0808

PM7_Electronic_Energy_ev -62086.90545

PM7_Dipole_Debye 9.29192

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.036

PM7_LUMO_Energy_ev -0.543

PM7_COSMO_Area_square_ang 430.92

PM7_COSMO_Volue_cubic_ang 581.14

PM7_Electron_Affinity_ev 0.543

PM7_Ionization_Energy_ev 10.036

PM7_Energy_Gap_ev 9.493

PM7_Global_Hardness_ev 4.7465

PM7_Global_Softness_ev 0.21068155482987463

PM7_Chemical_Potential_ev -5.2895

PM7_Electronigativity_ev 5.2895

PM7_Back_Donation_Energy_ev -1.186625

PM7_Electrophilicity_ev 2.9473096228800166

OPENEYE_Name (1'~{R},2'~{R},3~{S},3~{a}~{R},5'~{S},8~{a}~{S},9'~{S},9~{a}~{R},10'~{S},11'~{R})-2'-hydroxy-2',5,8~{a},11'-tetramethyl-6'-methylene-spiro[3~{a},4,9,9~{a}-tetrahydroazuleno[5,6-b]furan-3,15'-8-oxatetracyclo[9.2.2.0^{1,10}.0^{5,9}]pentadec-12-ene]-2,6,7'-trione

SMILES C1=CC2(C(=C(CC3C(C2)OC(=O)C34CC56C=CC4(C5C7C(C(=C)C(=O)O7)CCC6(C)O)C)C)C1=O)C

Canonical_SMILES C=C1C(=O)O[C@H]2[C@H]1CC[C@@]([C@@]13[C@@H]2[C@@](C)(C=C1)[C@@]1(C3)C(=O)O[C@H]2[C@@H]1CC(=C1[C@](C2)(C)C=CC1=O)C)(C)O

InChI 1/C30H34O6/c1-15-12-18-20(13-26(3)8-7-19(31)21(15)26)35-25(33)30(18)14-29-11-10-27(30,4)23(29)22-17(6-9-28(29,5)34)16(2)24(32)36-22/h7-8,10-11,17-18,20,22-23,34H,2,6,9,12-14H2,1,3-5H3

InChI_3D 1S/C30H34O6/c1-15-12-18-20(13-26(3)8-7-19(31)21(15)26)35-25(33)30(18)14-29-11-10-27(30,4)23(29)22-17(6-9-28(29,5)34)16(2)24(32)36-22/h7-8,10-11,17-18,20,22-23,34H,2,6,9,12-14H2,1,3-5H3/t17-,18-,20+,22-,23-,26+,27+,28+,29-,30+/m0/s1

AuxInfo 1/0/N:27,11,28,29,30,13,1,2,14,4,3,12,15,16,6,8,17,18,7,20,5,21,19,9,10,22,24,26,23,25,31,32,33,36,35,34/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;d5;s1s5;;s8;;d8;s6;;s13;;;s8s13;s12;;s15s18;s17s19;s2s5s15;s3s16s19;s4s19;s10s16s18s24;s14s23;s6;s22;s24;s26;d7;d9;d10;s9s21;s10s20;s26;s1;s2;s3;s4;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s20;s21;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s36;/rC:;-.309,-.9511,0;5.242,-3.4303,0;5.7158,-4.3109,0;1.309,-.9511,0;2.273,-1.2171,0;1,0,0;1.7056,-5.5432,0;2.2565,-6.3778,0;1.9749,-4.6206,0;.7066,-5.4983,0;2.666,-2.1366,0;2.0201,-3.8103,0;2.571,-2.9757,0;.4551,-2.5378,0;3.3571,-3.175,0;2.3291,-4.7614,0;2.1921,-3.0172,0;4.1238,-4.5999,0;1.2082,-3.1958,0;3.2654,-5.1128,0;.5,-1.5388,0;4.258,-3.6089,0;5.0248,-5.0337,0;2.666,-3.8978,0;3.567,-2.8861,0;3.4244,.1008,0;.5,.2112,0;6.6015,-5.793,0;5.0693,-1.9885,0;1.5878,.809,0;1.9052,-7.314,0;2.1535,-5.6045,0;3.2205,-6.1117,0;1.074,-4.1867,0;3.0262,-1.2218,0;-.2939,.4045,0;-.7845,-1.1056,0;5.4589,-2.9799,0;6.2113,-4.3781,0;.4375,-5.9197,0;.4763,-5.0546,0;3.0705,-1.8427,0;3.0425,-2.4656,0;1.5909,-4.0668,0;1.6746,-3.4489,0;2.1029,-2.8001,0;2.6381,-2.4803,0;.2182,-2.9781,0;-.0268,-2.4048,0;2.9615,-2.8692,0;3.6199,-2.7497,0;2.7972,-4.9371,0;1.8982,-2.6127,0;3.7065,-4.3244,0;.7401,-3.3715,0;3.6946,-5.3692,0;3.0478,.4298,0;3.8009,-.2282,0;3.7533,.4773,0;0,.2112,0;1,.2112,0;.5,.7112,0;6.8184,-5.3425,0;6.3845,-6.2435,0;7.052,-6.01,0;5.3257,-2.4178,0;4.8128,-1.5593,0;5.4985,-1.7321,0;3.3608,-.8502,0;

Duplicates CHEMBL5198968

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198968.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198968.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198968.sdf

Formula	C₃₀H₃₄O₆
MW	490.6
InChIKey	USWDCFMEFCAKIM-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	70
Number_Heavy_Atoms	36
Number_Rings	7
Number_Bonds	76
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	10
ONatoms	6
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.32
logP	3.9949
PSA	89.9
MR	132.56
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-178.72537
PM7_Total_Energy_ev	-5914.0808
PM7_Electronic_Energy_ev	-62086.90545
PM7_Dipole_Debye	9.29192
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.036
PM7_LUMO_Energy_ev	-0.543
PM7_COSMO_Area_square_ang	430.92
PM7_COSMO_Volue_cubic_ang	581.14
PM7_Electron_Affinity_ev	0.543
PM7_Ionization_Energy_ev	10.036
PM7_Energy_Gap_ev	9.493
PM7_Global_Hardness_ev	4.7465
PM7_Global_Softness_ev	0.21068155482987463
PM7_Chemical_Potential_ev	-5.2895
PM7_Electronigativity_ev	5.2895
PM7_Back_Donation_Energy_ev	-1.186625
PM7_Electrophilicity_ev	2.9473096228800166
OPENEYE_Name	(1'~{R},2'~{R},3~{S},3~{a}~{R},5'~{S},8~{a}~{S},9'~{S},9~{a}~{R},10'~{S},11'~{R})-2'-hydroxy-2',5,8~{a},11'-tetramethyl-6'-methylene-spiro[3~{a},4,9,9~{a}-tetrahydroazuleno[5,6-b]furan-3,15'-8-oxatetracyclo[9.2.2.0^{1,10}.0^{5,9}]pentadec-12-ene]-2,6,7'-trione
SMILES	C1=CC2(C(=C(CC3C(C2)OC(=O)C34CC56C=CC4(C5C7C(C(=C)C(=O)O7)CCC6(C)O)C)C)C1=O)C
Canonical_SMILES	C=C1C(=O)O[C@H]2[C@H]1CC[C@@]([C@@]13[C@@H]2[C@@](C)(C=C1)[C@@]1(C3)C(=O)O[C@H]2[C@@H]1CC(=C1[C@](C2)(C)C=CC1=O)C)(C)O
InChI	1/C30H34O6/c1-15-12-18-20(13-26(3)8-7-19(31)21(15)26)35-25(33)30(18)14-29-11-10-27(30,4)23(29)22-17(6-9-28(29,5)34)16(2)24(32)36-22/h7-8,10-11,17-18,20,22-23,34H,2,6,9,12-14H2,1,3-5H3
InChI_3D	1S/C30H34O6/c1-15-12-18-20(13-26(3)8-7-19(31)21(15)26)35-25(33)30(18)14-29-11-10-27(30,4)23(29)22-17(6-9-28(29,5)34)16(2)24(32)36-22/h7-8,10-11,17-18,20,22-23,34H,2,6,9,12-14H2,1,3-5H3/t17-,18-,20+,22-,23-,26+,27+,28+,29-,30+/m0/s1
AuxInfo	1/0/N:27,11,28,29,30,13,1,2,14,4,3,12,15,16,6,8,17,18,7,20,5,21,19,9,10,22,24,26,23,25,31,32,33,36,35,34/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;d5;s1s5;;s8;;d8;s6;;s13;;;s8s13;s12;;s15s18;s17s19;s2s5s15;s3s16s19;s4s19;s10s16s18s24;s14s23;s6;s22;s24;s26;d7;d9;d10;s9s21;s10s20;s26;s1;s2;s3;s4;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s20;s21;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s36;/rC:;-.309,-.9511,0;5.242,-3.4303,0;5.7158,-4.3109,0;1.309,-.9511,0;2.273,-1.2171,0;1,0,0;1.7056,-5.5432,0;2.2565,-6.3778,0;1.9749,-4.6206,0;.7066,-5.4983,0;2.666,-2.1366,0;2.0201,-3.8103,0;2.571,-2.9757,0;.4551,-2.5378,0;3.3571,-3.175,0;2.3291,-4.7614,0;2.1921,-3.0172,0;4.1238,-4.5999,0;1.2082,-3.1958,0;3.2654,-5.1128,0;.5,-1.5388,0;4.258,-3.6089,0;5.0248,-5.0337,0;2.666,-3.8978,0;3.567,-2.8861,0;3.4244,.1008,0;.5,.2112,0;6.6015,-5.793,0;5.0693,-1.9885,0;1.5878,.809,0;1.9052,-7.314,0;2.1535,-5.6045,0;3.2205,-6.1117,0;1.074,-4.1867,0;3.0262,-1.2218,0;-.2939,.4045,0;-.7845,-1.1056,0;5.4589,-2.9799,0;6.2113,-4.3781,0;.4375,-5.9197,0;.4763,-5.0546,0;3.0705,-1.8427,0;3.0425,-2.4656,0;1.5909,-4.0668,0;1.6746,-3.4489,0;2.1029,-2.8001,0;2.6381,-2.4803,0;.2182,-2.9781,0;-.0268,-2.4048,0;2.9615,-2.8692,0;3.6199,-2.7497,0;2.7972,-4.9371,0;1.8982,-2.6127,0;3.7065,-4.3244,0;.7401,-3.3715,0;3.6946,-5.3692,0;3.0478,.4298,0;3.8009,-.2282,0;3.7533,.4773,0;0,.2112,0;1,.2112,0;.5,.7112,0;6.8184,-5.3425,0;6.3845,-6.2435,0;7.052,-6.01,0;5.3257,-2.4178,0;4.8128,-1.5593,0;5.4985,-1.7321,0;3.3608,-.8502,0;
Duplicates	CHEMBL5198968
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198968.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198968.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198750-0005198999/CHEMBL5198968.sdf