CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191750_t1 (2534089)

Formula C₂₆H₃₀O₄

MW 406.52

InChIKey YVNFNIPVKZAJDW-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 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.87

logP 5.4103

PSA 60.44

MR 120.948

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -106.59705

PM7_Total_Energy_ev -4778.41589

PM7_Electronic_Energy_ev -43909.26901

PM7_Dipole_Debye 1.68919

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.451

PM7_LUMO_Energy_ev -0.694

PM7_COSMO_Area_square_ang 414.17

PM7_COSMO_Volue_cubic_ang 535.44

PM7_Electron_Affinity_ev 0.694

PM7_Ionization_Energy_ev 9.451

PM7_Energy_Gap_ev 8.757

PM7_Global_Hardness_ev 4.3785

PM7_Global_Softness_ev 0.2283887175973507

PM7_Chemical_Potential_ev -5.0725

PM7_Electronigativity_ev 5.0725

PM7_Back_Donation_Energy_ev -1.094625

PM7_Electrophilicity_ev 2.938250114194359

OPENEYE_Name 5-methoxy-2,2-bis(3-methylbut-2-enyl)-4-[(~{E})-3-phenylprop-2-enoyl]cyclohex-4-ene-1,3-dione

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

Canonical_SMILES COC1=C(C(=O)/C=C/c2ccccc2)C(=O)C(C(=O)C1)(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/h6-14H,15-17H2,1-5H3

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/h6-14H,15-17H2,1-5H3/b12-11+

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;;s7;d8;s7;s9;s6;w12;;;s9s13;d14;d15;s10s11;s17;s17;s18;s18;;s14s19;s15s19;d10;d11;d16;s8s24;s1;s2;s3;s4;s5;s7;s7;s12;s13;s14;s15;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;4.1167,5.3855,0;3.2462,4.8829,0;2.3816,5.3854,0;4.1226,6.3906,0;2.3787,6.3854,0;0,3.0104,0;.866,3.5104,0;5.0086,9.0016,0;1.4774,8.9912,0;.866,4.5104,0;4.6628,9.9399,0;.4929,8.8156,0;3.2492,6.888,0;5.3026,10.7085,0;3.6774,10.1097,0;-.1514,9.5804,0;.1528,7.8752,0;4.11,3.3816,0;4.3688,8.233,0;2.1217,8.2264,0;4.9887,6.8906,0;1.5119,6.8842,0;0,5.0104,0;3.2447,3.8829,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;4.2868,4.9153,0;4.6094,5.4704,0;-.433,3.2604,0;1.299,3.2604,0;5.5013,8.9167,0;1.6475,9.4613,0;5.6869,10.3886,0;4.9183,11.0284,0;5.6225,11.0928,0;3.7622,10.6024,0;3.5925,9.617,0;3.1846,10.1946,0;.231,9.9025,0;-.5338,9.2582,0;-.4735,9.9628,0;-.3174,8.0453,0;.6229,7.7051,0;-.0173,7.405,0;4.3606,3.8143,0;4.5427,3.131,0;3.8594,2.949,0;3.9845,8.5529,0;4.7531,7.9131,0;1.7393,7.9042,0;2.5041,8.5485,0;

Duplicates CHEMBL5191750_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191750_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191750_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191750_t1.sdf

Formula	C₂₆H₃₀O₄
MW	406.52
InChIKey	YVNFNIPVKZAJDW-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	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.87
logP	5.4103
PSA	60.44
MR	120.948
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-106.59705
PM7_Total_Energy_ev	-4778.41589
PM7_Electronic_Energy_ev	-43909.26901
PM7_Dipole_Debye	1.68919
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.451
PM7_LUMO_Energy_ev	-0.694
PM7_COSMO_Area_square_ang	414.17
PM7_COSMO_Volue_cubic_ang	535.44
PM7_Electron_Affinity_ev	0.694
PM7_Ionization_Energy_ev	9.451
PM7_Energy_Gap_ev	8.757
PM7_Global_Hardness_ev	4.3785
PM7_Global_Softness_ev	0.2283887175973507
PM7_Chemical_Potential_ev	-5.0725
PM7_Electronigativity_ev	5.0725
PM7_Back_Donation_Energy_ev	-1.094625
PM7_Electrophilicity_ev	2.938250114194359
OPENEYE_Name	5-methoxy-2,2-bis(3-methylbut-2-enyl)-4-[(~{E})-3-phenylprop-2-enoyl]cyclohex-4-ene-1,3-dione
SMILES	c1ccc(cc1)C=CC(=O)C2=C(CC(=O)C(C2=O)(CC=C(C)C)CC=C(C)C)OC
Canonical_SMILES	COC1=C(C(=O)/C=C/c2ccccc2)C(=O)C(C(=O)C1)(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/h6-14H,15-17H2,1-5H3
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/h6-14H,15-17H2,1-5H3/b12-11+
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;;s7;d8;s7;s9;s6;w12;;;s9s13;d14;d15;s10s11;s17;s17;s18;s18;;s14s19;s15s19;d10;d11;d16;s8s24;s1;s2;s3;s4;s5;s7;s7;s12;s13;s14;s15;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;4.1167,5.3855,0;3.2462,4.8829,0;2.3816,5.3854,0;4.1226,6.3906,0;2.3787,6.3854,0;0,3.0104,0;.866,3.5104,0;5.0086,9.0016,0;1.4774,8.9912,0;.866,4.5104,0;4.6628,9.9399,0;.4929,8.8156,0;3.2492,6.888,0;5.3026,10.7085,0;3.6774,10.1097,0;-.1514,9.5804,0;.1528,7.8752,0;4.11,3.3816,0;4.3688,8.233,0;2.1217,8.2264,0;4.9887,6.8906,0;1.5119,6.8842,0;0,5.0104,0;3.2447,3.8829,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;4.2868,4.9153,0;4.6094,5.4704,0;-.433,3.2604,0;1.299,3.2604,0;5.5013,8.9167,0;1.6475,9.4613,0;5.6869,10.3886,0;4.9183,11.0284,0;5.6225,11.0928,0;3.7622,10.6024,0;3.5925,9.617,0;3.1846,10.1946,0;.231,9.9025,0;-.5338,9.2582,0;-.4735,9.9628,0;-.3174,8.0453,0;.6229,7.7051,0;-.0173,7.405,0;4.3606,3.8143,0;4.5427,3.131,0;3.8594,2.949,0;3.9845,8.5529,0;4.7531,7.9131,0;1.7393,7.9042,0;2.5041,8.5485,0;
Duplicates	CHEMBL5191750_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191750_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191750_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191750_t1.sdf