CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191750_t0 (2534088)

Formula C₂₆H₃₀O₄

MW 406.52

InChIKey FHECBCWIVGBBEG-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 30

Number_Rings 2

Number_Bonds 61

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.46

logP 5.893

PSA 63.6

MR 121.846

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -110.12292

PM7_Total_Energy_ev -4778.46759

PM7_Electronic_Energy_ev -43598.94335

PM7_Dipole_Debye 4.63616

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.092

PM7_LUMO_Energy_ev -1.174

PM7_COSMO_Area_square_ang 423.16

PM7_COSMO_Volue_cubic_ang 533.38

PM7_Electron_Affinity_ev 1.174

PM7_Ionization_Energy_ev 9.092

PM7_Energy_Gap_ev 7.918

PM7_Global_Hardness_ev 3.959

PM7_Global_Softness_ev 0.2525890376357666

PM7_Chemical_Potential_ev -5.133

PM7_Electronigativity_ev 5.133

PM7_Back_Donation_Energy_ev -0.98975

PM7_Electrophilicity_ev 3.327568704218237

OPENEYE_Name (6~{Z})-6-[(~{E})-1-hydroxy-3-phenyl-prop-2-enylidene]-5-methoxy-2,2-bis(3-methylbut-2-enyl)cyclohex-4-ene-1,3-dione

SMILES c1ccc(cc1)C=CC(=C2C(=CC(=O)C(C2=O)(CC=C(C)C)CC=C(C)C)OC)O

Canonical_SMILES COC1=CC(=O)C(C(=O)/C/1=C(/C=C/c1ccccc1)O)(CC=C(C)C)CC=C(C)C

InChI 1/C26H30O4/c1-18(2)13-15-26(16-14-19(3)4)23(28)17-22(30-5)24(25(26)29)21(27)12-11-20-9-7-6-8-10-20/h6-14,17,27H,15-16H2,1-5H3

InChI_3D 1S/C26H30O4/c1-18(2)13-15-26(16-14-19(3)4)23(28)17-22(30-5)24(25(26)29)21(27)12-11-20-9-7-6-8-10-20/h6-14,17,27H,15-16H2,1-5H3/b12-11+,24-21-

AuxInfo 1/0/N:20,21,22,23,24,1,2,3,4,5,12,13,14,15,25,26,7,17,18,6,16,8,10,9,11,19,29,27,28,30/E:(1,2,3,4)(7,8)(9,10)(13,14)(15,16)(18,19)/rA:60nCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;s8;s7;s9;s6;w12;;;w9s13;d14;d15;s10s11;s17;s17;s18;s18;;s14s19;s15s19;d10;d11;s16;s8s24;s1;s2;s3;s4;s5;s7;s12;s13;s14;s15;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s29;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;1.7351,5.0052,0;.869,4.5052,0;0,5.0104,0;1.741,6.0052,0;-.003,6.0155,0;0,3.0104,0;-.866,3.5104,0;-.8812,8.6291,0;2.165,8.0361,0;-.866,4.5104,0;-1.8672,8.4623,0;1.8276,8.9775,0;.8719,6.5104,0;-2.5047,9.2327,0;-2.2157,7.525,0;2.4742,9.7404,0;.8437,9.156,0;1.7328,3.0039,0;-.2437,7.8587,0;1.5185,7.2733,0;2.6092,6.5014,0;-.8675,6.5181,0;-1.7321,5.0104,0;.8675,3.5052,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.1674,4.7539,0;.433,3.2604,0;-1.299,3.2604,0;-.7069,9.0978,0;2.657,7.9469,0;-2.1194,9.5515,0;-2.8899,8.914,0;-2.8234,9.6179,0;-2.6843,7.6992,0;-1.747,7.3507,0;-2.3899,7.0563,0;2.8556,9.4171,0;2.7975,10.1218,0;2.0927,10.0636,0;.7544,8.664,0;.9329,9.648,0;.3517,9.2452,0;1.9835,3.4366,0;1.4822,2.5713,0;2.1655,2.7533,0;-.6289,7.5399,0;.1415,8.1774,0;1.137,7.5965,0;1.8999,6.95,0;-2.1651,4.7604,0;

Duplicates CHEMBL5191750_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191750_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191750_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191750_t0.sdf

Formula	C₂₆H₃₀O₄
MW	406.52
InChIKey	FHECBCWIVGBBEG-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	30
Number_Rings	2
Number_Bonds	61
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.46
logP	5.893
PSA	63.6
MR	121.846
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-110.12292
PM7_Total_Energy_ev	-4778.46759
PM7_Electronic_Energy_ev	-43598.94335
PM7_Dipole_Debye	4.63616
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.092
PM7_LUMO_Energy_ev	-1.174
PM7_COSMO_Area_square_ang	423.16
PM7_COSMO_Volue_cubic_ang	533.38
PM7_Electron_Affinity_ev	1.174
PM7_Ionization_Energy_ev	9.092
PM7_Energy_Gap_ev	7.918
PM7_Global_Hardness_ev	3.959
PM7_Global_Softness_ev	0.2525890376357666
PM7_Chemical_Potential_ev	-5.133
PM7_Electronigativity_ev	5.133
PM7_Back_Donation_Energy_ev	-0.98975
PM7_Electrophilicity_ev	3.327568704218237
OPENEYE_Name	(6~{Z})-6-[(~{E})-1-hydroxy-3-phenyl-prop-2-enylidene]-5-methoxy-2,2-bis(3-methylbut-2-enyl)cyclohex-4-ene-1,3-dione
SMILES	c1ccc(cc1)C=CC(=C2C(=CC(=O)C(C2=O)(CC=C(C)C)CC=C(C)C)OC)O
Canonical_SMILES	COC1=CC(=O)C(C(=O)/C/1=C(/C=C/c1ccccc1)O)(CC=C(C)C)CC=C(C)C
InChI	1/C26H30O4/c1-18(2)13-15-26(16-14-19(3)4)23(28)17-22(30-5)24(25(26)29)21(27)12-11-20-9-7-6-8-10-20/h6-14,17,27H,15-16H2,1-5H3
InChI_3D	1S/C26H30O4/c1-18(2)13-15-26(16-14-19(3)4)23(28)17-22(30-5)24(25(26)29)21(27)12-11-20-9-7-6-8-10-20/h6-14,17,27H,15-16H2,1-5H3/b12-11+,24-21-
AuxInfo	1/0/N:20,21,22,23,24,1,2,3,4,5,12,13,14,15,25,26,7,17,18,6,16,8,10,9,11,19,29,27,28,30/E:(1,2,3,4)(7,8)(9,10)(13,14)(15,16)(18,19)/rA:60nCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;s8;s7;s9;s6;w12;;;w9s13;d14;d15;s10s11;s17;s17;s18;s18;;s14s19;s15s19;d10;d11;s16;s8s24;s1;s2;s3;s4;s5;s7;s12;s13;s14;s15;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s29;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;1.7351,5.0052,0;.869,4.5052,0;0,5.0104,0;1.741,6.0052,0;-.003,6.0155,0;0,3.0104,0;-.866,3.5104,0;-.8812,8.6291,0;2.165,8.0361,0;-.866,4.5104,0;-1.8672,8.4623,0;1.8276,8.9775,0;.8719,6.5104,0;-2.5047,9.2327,0;-2.2157,7.525,0;2.4742,9.7404,0;.8437,9.156,0;1.7328,3.0039,0;-.2437,7.8587,0;1.5185,7.2733,0;2.6092,6.5014,0;-.8675,6.5181,0;-1.7321,5.0104,0;.8675,3.5052,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.1674,4.7539,0;.433,3.2604,0;-1.299,3.2604,0;-.7069,9.0978,0;2.657,7.9469,0;-2.1194,9.5515,0;-2.8899,8.914,0;-2.8234,9.6179,0;-2.6843,7.6992,0;-1.747,7.3507,0;-2.3899,7.0563,0;2.8556,9.4171,0;2.7975,10.1218,0;2.0927,10.0636,0;.7544,8.664,0;.9329,9.648,0;.3517,9.2452,0;1.9835,3.4366,0;1.4822,2.5713,0;2.1655,2.7533,0;-.6289,7.5399,0;.1415,8.1774,0;1.137,7.5965,0;1.8999,6.95,0;-2.1651,4.7604,0;
Duplicates	CHEMBL5191750_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191750_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191750_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191750_t0.sdf