CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196060 (2538821)

Formula C₃₁H₃₄O₇

MW 518.61

InChIKey UCGZUSZNGIRBJS-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 72

Number_Heavy_Atoms 38

Number_Rings 8

Number_Bonds 79

Rotat_Bonds 6

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 1

XLogP3 0

XLogP 3.6

logP 3.9298

PSA 90.19

MR 137.66

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -155.54745

PM7_Total_Energy_ev -6329.85386

PM7_Electronic_Energy_ev -62858.4455

PM7_Dipole_Debye 6.19937

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.429

PM7_LUMO_Energy_ev -0.69

PM7_COSMO_Area_square_ang 498.08

PM7_COSMO_Volue_cubic_ang 618.37

PM7_Electron_Affinity_ev 0.69

PM7_Ionization_Energy_ev 9.429

PM7_Energy_Gap_ev 8.739

PM7_Global_Hardness_ev 4.3695

PM7_Global_Softness_ev 0.22885913720105275

PM7_Chemical_Potential_ev -5.0595

PM7_Electronigativity_ev 5.0595

PM7_Back_Donation_Energy_ev -1.092375

PM7_Electrophilicity_ev 2.9292299176107104

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-(4-ethylphenyl)prop-2-enoate

SMILES c1cc(ccc1C=CC(=O)OC2C34C(O3)CC5C6=C(C(=O)OC6)CCC5(C47C(O7)C8C2(O8)C(C)C)C)CC

Canonical_SMILES CCc1ccc(cc1)/C=C/C(=O)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

InChI 1/C31H34O7/c1-5-17-6-8-18(9-7-17)10-11-23(32)35-27-29(16(2)3)24(37-29)25-31(38-25)28(4)13-12-19-20(15-34-26(19)33)21(28)14-22-30(27,31)36-22/h6-11,16,21-22,24-25,27H,5,12-15H2,1-4H3

InChI_3D 1S/C31H34O7/c1-5-17-6-8-18(9-7-17)10-11-23(32)35-27-29(16(2)3)24(37-29)25-31(38-25)28(4)13-12-19-20(15-34-26(19)33)21(28)14-22-30(27,31)36-22/h6-11,16,21-22,24-25,27H,5,12-15H2,1-4H3/b11-10+/t21-,22-,24-,25-,27+,28-,29-,30+,31+/m0/s1

AuxInfo 1/0/N:27,28,29,26,30,3,4,1,2,10,11,13,15,16,14,31,6,5,7,8,17,18,12,20,19,9,21,22,25,23,24,33,32,34,38,35,37,36/E:(2,3)(6,7)(8,9)/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;d7;s7;s5;w10;s11;s7;s8;s13;;s8s16;s16;;s19;;s15s17;s18s21;s19s22s23;s20s21;s22;;;;s6s27;s25s28s29;d9;d12;s9s14;s18s23;s19s24;s20s25;s12s21;s1;s2;s3;s4;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;s29;s29;s30;s30;s31;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-4.582,-4.8215,0;-3.9392,-4.0554,0;-5.5092,-4.4468,0;0,-1,0;.866,-1.5,0;.866,-2.5,0;-4.24,-5.7611,0;-4.4692,-3.2074,0;-3.2552,-5.9348,0;-2.3116,-3.463,0;-2.9544,-4.2291,0;-1.3268,-3.6367,0;-1.2856,-6.2821,0;-.3008,-6.4557,0;0,-4.75,0;-2.6124,-5.1687,0;-.9848,-4.5764,0;-1.6276,-5.3424,0;.342,-5.6897,0;-3.5972,-4.9951,0;-1,3.0104,0;2.3285,-6.0308,0;2.9262,-4.7491,0;0,3.0104,0;1.9865,-5.0912,0;-6.3573,-4.9768,0;1.7321,-3,0;-5.4394,-3.4493,0;-.342,-3.8103,0;-2.2704,-6.1084,0;.684,-6.6294,0;0,-3,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.433,-1.25,0;1.299,-1.25,0;-4.24,-6.2611,0;-4.7324,-5.848,0;-4.6402,-2.7375,0;-4.0198,-2.9882,0;-2.8222,-6.1848,0;-3.4262,-6.4046,0;-2.7446,-3.213,0;-2.1406,-2.9932,0;-2.462,-4.3159,0;-1.24,-3.1443,0;-1.3724,-6.7745,0;-.3876,-6.9481,0;.4924,-4.6632,0;-3.684,-5.4875,0;-3.5104,-4.5027,0;-4.0896,-4.9083,0;-1,2.5104,0;-1,3.5104,0;-1.5,3.0104,0;1.8587,-6.2019,0;2.7983,-5.8598,0;2.4995,-6.5007,0;2.7552,-4.2793,0;3.0972,-5.219,0;3.396,-4.5781,0;0,3.5104,0;.5,3.0104,0;1.8155,-4.6213,0;

Duplicates CHEMBL5196060

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196060.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196060.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196060.sdf

Formula	C₃₁H₃₄O₇
MW	518.61
InChIKey	UCGZUSZNGIRBJS-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	72
Number_Heavy_Atoms	38
Number_Rings	8
Number_Bonds	79
Rotat_Bonds	6
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	1
XLogP3	0
XLogP	3.6
logP	3.9298
PSA	90.19
MR	137.66
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-155.54745
PM7_Total_Energy_ev	-6329.85386
PM7_Electronic_Energy_ev	-62858.4455
PM7_Dipole_Debye	6.19937
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.429
PM7_LUMO_Energy_ev	-0.69
PM7_COSMO_Area_square_ang	498.08
PM7_COSMO_Volue_cubic_ang	618.37
PM7_Electron_Affinity_ev	0.69
PM7_Ionization_Energy_ev	9.429
PM7_Energy_Gap_ev	8.739
PM7_Global_Hardness_ev	4.3695
PM7_Global_Softness_ev	0.22885913720105275
PM7_Chemical_Potential_ev	-5.0595
PM7_Electronigativity_ev	5.0595
PM7_Back_Donation_Energy_ev	-1.092375
PM7_Electrophilicity_ev	2.9292299176107104
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-(4-ethylphenyl)prop-2-enoate
SMILES	c1cc(ccc1C=CC(=O)OC2C34C(O3)CC5C6=C(C(=O)OC6)CCC5(C47C(O7)C8C2(O8)C(C)C)C)CC
Canonical_SMILES	CCc1ccc(cc1)/C=C/C(=O)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
InChI	1/C31H34O7/c1-5-17-6-8-18(9-7-17)10-11-23(32)35-27-29(16(2)3)24(37-29)25-31(38-25)28(4)13-12-19-20(15-34-26(19)33)21(28)14-22-30(27,31)36-22/h6-11,16,21-22,24-25,27H,5,12-15H2,1-4H3
InChI_3D	1S/C31H34O7/c1-5-17-6-8-18(9-7-17)10-11-23(32)35-27-29(16(2)3)24(37-29)25-31(38-25)28(4)13-12-19-20(15-34-26(19)33)21(28)14-22-30(27,31)36-22/h6-11,16,21-22,24-25,27H,5,12-15H2,1-4H3/b11-10+/t21-,22-,24-,25-,27+,28-,29-,30+,31+/m0/s1
AuxInfo	1/0/N:27,28,29,26,30,3,4,1,2,10,11,13,15,16,14,31,6,5,7,8,17,18,12,20,19,9,21,22,25,23,24,33,32,34,38,35,37,36/E:(2,3)(6,7)(8,9)/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;d7;s7;s5;w10;s11;s7;s8;s13;;s8s16;s16;;s19;;s15s17;s18s21;s19s22s23;s20s21;s22;;;;s6s27;s25s28s29;d9;d12;s9s14;s18s23;s19s24;s20s25;s12s21;s1;s2;s3;s4;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;s29;s29;s30;s30;s31;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-4.582,-4.8215,0;-3.9392,-4.0554,0;-5.5092,-4.4468,0;0,-1,0;.866,-1.5,0;.866,-2.5,0;-4.24,-5.7611,0;-4.4692,-3.2074,0;-3.2552,-5.9348,0;-2.3116,-3.463,0;-2.9544,-4.2291,0;-1.3268,-3.6367,0;-1.2856,-6.2821,0;-.3008,-6.4557,0;0,-4.75,0;-2.6124,-5.1687,0;-.9848,-4.5764,0;-1.6276,-5.3424,0;.342,-5.6897,0;-3.5972,-4.9951,0;-1,3.0104,0;2.3285,-6.0308,0;2.9262,-4.7491,0;0,3.0104,0;1.9865,-5.0912,0;-6.3573,-4.9768,0;1.7321,-3,0;-5.4394,-3.4493,0;-.342,-3.8103,0;-2.2704,-6.1084,0;.684,-6.6294,0;0,-3,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.433,-1.25,0;1.299,-1.25,0;-4.24,-6.2611,0;-4.7324,-5.848,0;-4.6402,-2.7375,0;-4.0198,-2.9882,0;-2.8222,-6.1848,0;-3.4262,-6.4046,0;-2.7446,-3.213,0;-2.1406,-2.9932,0;-2.462,-4.3159,0;-1.24,-3.1443,0;-1.3724,-6.7745,0;-.3876,-6.9481,0;.4924,-4.6632,0;-3.684,-5.4875,0;-3.5104,-4.5027,0;-4.0896,-4.9083,0;-1,2.5104,0;-1,3.5104,0;-1.5,3.0104,0;1.8587,-6.2019,0;2.7983,-5.8598,0;2.4995,-6.5007,0;2.7552,-4.2793,0;3.0972,-5.219,0;3.396,-4.5781,0;0,3.5104,0;.5,3.0104,0;1.8155,-4.6213,0;
Duplicates	CHEMBL5196060
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196060.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196060.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196060.sdf