CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187180 (2529076)

Formula C₃₅H₄₂O₄

MW 526.71

InChIKey BBTHUPZAFZCBIM-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 81

Number_Heavy_Atoms 39

Number_Rings 4

Number_Bonds 84

Rotat_Bonds 9

Unbranched_Chain 3

Chiral_Centers 6

ONatoms 4

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 2

XLogP3 0

XLogP 7.02

logP 7.403

PSA 60.44

MR 159.668

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -94.98263

PM7_Total_Energy_ev -6045.64878

PM7_Electronic_Energy_ev -62296.66872

PM7_Dipole_Debye 6.14302

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.125

PM7_LUMO_Energy_ev -0.475

PM7_COSMO_Area_square_ang 566.31

PM7_COSMO_Volue_cubic_ang 690.16

PM7_Electron_Affinity_ev 0.475

PM7_Ionization_Energy_ev 9.125

PM7_Energy_Gap_ev 8.65

PM7_Global_Hardness_ev 4.325

PM7_Global_Softness_ev 0.23121387283236994

PM7_Chemical_Potential_ev -4.8

PM7_Electronigativity_ev 4.8

PM7_Back_Donation_Energy_ev -1.08125

PM7_Electrophilicity_ev 2.6635838150289017

OPENEYE_Name [(2~{Z},4~{Z},6~{S})-6-[(1~{S},3~{R},6~{R},7~{S},9~{E},11~{R})-10-formyl-3,14-dimethyl-12-oxo-6-tricyclo[9.3.0.0^{3,7}]tetradeca-9,13-dienyl]-2-methyl-hepta-2,4-dienyl] (~{E})-3-(o-tolyl)prop-2-enoate

SMILES c1ccc(c(c1)C=CC(=O)OCC(=CC=CC(C2CCC3(C2CC=C(C4C(=O)C=C(C4C3)C)C=O)C)C)C)C

Canonical_SMILES O=CC1=CC[C@H]2[C@H](CC[C@@]2(C[C@H]2[C@H]1C(=O)C=C2C)C)[C@H](/C=CC=C(/COC(=O)/C=C/c1ccccc1C)C)C

InChI 1/C35H42O4/c1-23(22-39-33(38)16-14-27-12-7-6-10-24(27)2)9-8-11-25(3)29-17-18-35(5)20-30-26(4)19-32(37)34(30)28(21-36)13-15-31(29)35/h6-14,16,19,21,25,29-31,34H,15,17-18,20,22H2,1-5H3

InChI_3D 1S/C35H42O4/c1-23(22-39-33(38)16-14-27-12-7-6-10-24(27)2)9-8-11-25(3)29-17-18-35(5)20-30-26(4)19-32(37)34(30)28(21-36)13-15-31(29)35/h6-14,16,19,21,25,29-31,34H,15,17-18,20,22H2,1-5H3/b11-8-,16-14+,23-9-,28-13-/t25-,29+,30+,31-,34-,35+/m0/s1

AuxInfo 1/0/N:31,29,33,30,32,2,1,15,16,4,17,3,8,12,20,14,21,22,7,23,13,34,18,6,35,10,5,9,27,25,26,11,19,24,28,37,36,38,39/rA:81cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;w8;d7;s7;s5;s9;w12;;s15;w15;w16;s14;s8;;s21;;s9s11;s10s23s24;s20;s21s26;s22s23s26;s6;s10;s18;s28;;s18;s17s27s33;d11;d13;d19;s19s34;s1;s2;s3;s4;s7;s8;s12;s13;s14;s15;s16;s17;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s26;s27;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s35;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;15.692,3.0184,0;12.2992,3.7129,0;13.2874,3.8664,0;15.2354,2.1288,0;14.987,3.7276,0;2.3856,2.3732,0;13.5237,4.8381,0;3.2502,1.8707,0;8.4492,2.8553,0;7.5817,2.3579,0;9.3138,2.3528,0;6.7172,2.8604,0;4.1177,2.3681,0;11.709,2.9056,0;11.358,.3801,0;12.358,.3772,0;13.658,1.4809,0;14.0946,3.2763,0;14.2482,2.2881,0;11.8626,1.9175,0;11.0518,1.3321,0;12.6698,1.3273,0;0,3.0104,0;15.6867,1.2364,0;6.7202,3.8604,0;12.9062,2.299,0;9.6838,3.7177,0;5.8497,2.363,0;10.1813,2.8502,0;15.1463,4.7149,0;12.8003,5.5286,0;4.1206,3.3681,0;4.9822,1.8656,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;16.1861,3.0952,0;12.0392,4.14,0;2.3871,2.8732,0;14.0035,4.9787,0;3.2487,1.3707,0;8.4507,3.3553,0;7.5803,1.8579,0;9.3123,1.8528,0;11.3955,3.2951,0;11.2517,2.7036,0;10.8686,.2776,0;11.4088,-.1173,0;12.3043,-.1199,0;12.8468,.2718,0;13.6043,.9837,0;14.1242,1.3003,0;14.1353,3.7746,0;14.6028,2.6406,0;11.8611,1.4175,0;10.5944,1.1301,0;-.5,3.0104,0;.5,3.0104,0;0,3.5104,0;15.2406,1.0108,0;16.1329,1.4621,0;15.9124,.7903,0;7.2201,3.859,0;6.2202,3.8619,0;6.7216,4.3604,0;13.392,2.1809,0;12.4203,2.4172,0;13.0243,2.7848,0;10.1176,3.9664,0;9.2501,3.469,0;9.4351,4.1515,0;5.601,2.7968,0;6.0984,1.9293,0;10.615,3.0989,0;

Duplicates CHEMBL5187180

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187180.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187180.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187180.sdf

Formula	C₃₅H₄₂O₄
MW	526.71
InChIKey	BBTHUPZAFZCBIM-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	81
Number_Heavy_Atoms	39
Number_Rings	4
Number_Bonds	84
Rotat_Bonds	9
Unbranched_Chain	3
Chiral_Centers	6
ONatoms	4
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	2
XLogP3	0
XLogP	7.02
logP	7.403
PSA	60.44
MR	159.668
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-94.98263
PM7_Total_Energy_ev	-6045.64878
PM7_Electronic_Energy_ev	-62296.66872
PM7_Dipole_Debye	6.14302
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.125
PM7_LUMO_Energy_ev	-0.475
PM7_COSMO_Area_square_ang	566.31
PM7_COSMO_Volue_cubic_ang	690.16
PM7_Electron_Affinity_ev	0.475
PM7_Ionization_Energy_ev	9.125
PM7_Energy_Gap_ev	8.65
PM7_Global_Hardness_ev	4.325
PM7_Global_Softness_ev	0.23121387283236994
PM7_Chemical_Potential_ev	-4.8
PM7_Electronigativity_ev	4.8
PM7_Back_Donation_Energy_ev	-1.08125
PM7_Electrophilicity_ev	2.6635838150289017
OPENEYE_Name	[(2~{Z},4~{Z},6~{S})-6-[(1~{S},3~{R},6~{R},7~{S},9~{E},11~{R})-10-formyl-3,14-dimethyl-12-oxo-6-tricyclo[9.3.0.0^{3,7}]tetradeca-9,13-dienyl]-2-methyl-hepta-2,4-dienyl] (~{E})-3-(o-tolyl)prop-2-enoate
SMILES	c1ccc(c(c1)C=CC(=O)OCC(=CC=CC(C2CCC3(C2CC=C(C4C(=O)C=C(C4C3)C)C=O)C)C)C)C
Canonical_SMILES	O=CC1=CC[C@H]2[C@H](CC[C@@]2(C[C@H]2[C@H]1C(=O)C=C2C)C)[C@H](/C=CC=C(/COC(=O)/C=C/c1ccccc1C)C)C
InChI	1/C35H42O4/c1-23(22-39-33(38)16-14-27-12-7-6-10-24(27)2)9-8-11-25(3)29-17-18-35(5)20-30-26(4)19-32(37)34(30)28(21-36)13-15-31(29)35/h6-14,16,19,21,25,29-31,34H,15,17-18,20,22H2,1-5H3
InChI_3D	1S/C35H42O4/c1-23(22-39-33(38)16-14-27-12-7-6-10-24(27)2)9-8-11-25(3)29-17-18-35(5)20-30-26(4)19-32(37)34(30)28(21-36)13-15-31(29)35/h6-14,16,19,21,25,29-31,34H,15,17-18,20,22H2,1-5H3/b11-8-,16-14+,23-9-,28-13-/t25-,29+,30+,31-,34-,35+/m0/s1
AuxInfo	1/0/N:31,29,33,30,32,2,1,15,16,4,17,3,8,12,20,14,21,22,7,23,13,34,18,6,35,10,5,9,27,25,26,11,19,24,28,37,36,38,39/rA:81cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;w8;d7;s7;s5;s9;w12;;s15;w15;w16;s14;s8;;s21;;s9s11;s10s23s24;s20;s21s26;s22s23s26;s6;s10;s18;s28;;s18;s17s27s33;d11;d13;d19;s19s34;s1;s2;s3;s4;s7;s8;s12;s13;s14;s15;s16;s17;s20;s20;s21;s21;s22;s22;s23;s23;s24;s25;s26;s27;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s35;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;15.692,3.0184,0;12.2992,3.7129,0;13.2874,3.8664,0;15.2354,2.1288,0;14.987,3.7276,0;2.3856,2.3732,0;13.5237,4.8381,0;3.2502,1.8707,0;8.4492,2.8553,0;7.5817,2.3579,0;9.3138,2.3528,0;6.7172,2.8604,0;4.1177,2.3681,0;11.709,2.9056,0;11.358,.3801,0;12.358,.3772,0;13.658,1.4809,0;14.0946,3.2763,0;14.2482,2.2881,0;11.8626,1.9175,0;11.0518,1.3321,0;12.6698,1.3273,0;0,3.0104,0;15.6867,1.2364,0;6.7202,3.8604,0;12.9062,2.299,0;9.6838,3.7177,0;5.8497,2.363,0;10.1813,2.8502,0;15.1463,4.7149,0;12.8003,5.5286,0;4.1206,3.3681,0;4.9822,1.8656,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;16.1861,3.0952,0;12.0392,4.14,0;2.3871,2.8732,0;14.0035,4.9787,0;3.2487,1.3707,0;8.4507,3.3553,0;7.5803,1.8579,0;9.3123,1.8528,0;11.3955,3.2951,0;11.2517,2.7036,0;10.8686,.2776,0;11.4088,-.1173,0;12.3043,-.1199,0;12.8468,.2718,0;13.6043,.9837,0;14.1242,1.3003,0;14.1353,3.7746,0;14.6028,2.6406,0;11.8611,1.4175,0;10.5944,1.1301,0;-.5,3.0104,0;.5,3.0104,0;0,3.5104,0;15.2406,1.0108,0;16.1329,1.4621,0;15.9124,.7903,0;7.2201,3.859,0;6.2202,3.8619,0;6.7216,4.3604,0;13.392,2.1809,0;12.4203,2.4172,0;13.0243,2.7848,0;10.1176,3.9664,0;9.2501,3.469,0;9.4351,4.1515,0;5.601,2.7968,0;6.0984,1.9293,0;10.615,3.0989,0;
Duplicates	CHEMBL5187180
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187180.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187180.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187000-0005187249/CHEMBL5187180.sdf