CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190366 (104428)

Formula C₂₈H₄₀O₄

MW 440.62

InChIKey TVYGOMSIBBSIKO-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 72

Number_Heavy_Atoms 32

Number_Rings 1

Number_Bonds 72

Rotat_Bonds 15

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.32

logP 7.7113

PSA 66.76

MR 136.39

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -170.62644

PM7_Total_Energy_ev -5160.52447

PM7_Electronic_Energy_ev -50753.65065

PM7_Dipole_Debye 2.3308

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.949

PM7_LUMO_Energy_ev -0.167

PM7_COSMO_Area_square_ang 452.79

PM7_COSMO_Volue_cubic_ang 626.02

PM7_Electron_Affinity_ev 0.167

PM7_Ionization_Energy_ev 8.949

PM7_Energy_Gap_ev 8.782

PM7_Global_Hardness_ev 4.391

PM7_Global_Softness_ev 0.2277385561375541

PM7_Chemical_Potential_ev -4.558

PM7_Electronigativity_ev 4.558

PM7_Back_Donation_Energy_ev -1.09775

PM7_Electrophilicity_ev 2.3656757002960602

OPENEYE_Name [3,4-dihydroxy-2-[(2~{E},6~{E},10~{E})-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]phenyl] acetate

SMILES c1cc(c(c(c1OC(=O)C)CC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C)O)O

Canonical_SMILES C/C(=CCC/C(=C/Cc1c(ccc(c1O)O)OC(=O)C)/C)/CC/C=C(/CCC=C(C)C)C

InChI 1/C28H40O4/c1-20(2)10-7-11-21(3)12-8-13-22(4)14-9-15-23(5)16-17-25-27(32-24(6)29)19-18-26(30)28(25)31/h10,12,14,16,18-19,30-31H,7-9,11,13,15,17H2,1-6H3

InChI_3D 1S/C28H40O4/c1-20(2)10-7-11-21(3)12-8-13-22(4)14-9-15-23(5)16-17-25-27(32-24(6)29)19-18-26(30)28(25)31/h10,12,14,16,18-19,30-31H,7-9,11,13,15,17H2,1-6H3/b21-12+,22-14+,23-16+

AuxInfo 1/0/N:17,18,20,19,16,21,23,25,24,8,27,10,28,9,26,7,22,2,1,12,14,13,11,15,3,5,4,6,29,30,31,32/E:(1,2)/rA:72nCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;;;;w7;d8;w9;w10;;s11;s12;s12;s13;s14;s15;s3s7;s8;s9;s10;s11s24;s14s23;s13s25;d15;s5;s6;s4s15;s1;s2;s7;s8;s9;s10;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s30;s31;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;2.6025,2.4976,0;12.142,6.9695,0;6.0695,3.4874,0;8.675,5.9797,0;3.467,1.995,0;13.0066,6.4669,0;6.0725,4.4874,0;9.5395,5.4771,0;2.3803,-1.3797,0;3.4641,.995,0;13.8741,6.9644,0;13.0036,5.4669,0;5.2079,4.9899,0;9.5366,4.4771,0;3.2456,-1.881,0;1.735,2.0001,0;11.2745,6.472,0;5.202,2.9899,0;7.8075,5.4822,0;4.3345,2.4925,0;10.407,5.9746,0;6.94,4.9848,0;1.5136,-1.8784,0;-1.735,2.0001,0;0,3.0104,0;2.3818,-.3797,0;0,-.5,0;-1.3001,.2469,0;2.604,2.9976,0;12.1435,7.4695,0;6.5018,3.2361,0;8.6764,6.4797,0;2.9641,.9965,0;3.9641,.9936,0;3.4626,.495,0;13.6253,7.3981,0;14.1228,6.5306,0;14.3078,7.2131,0;13.5036,5.4654,0;12.5036,5.4684,0;13.0021,4.9669,0;4.9567,4.5576,0;5.4592,5.4222,0;4.7757,5.2412,0;9.0366,4.4786,0;10.0366,4.4757,0;9.5351,3.9771,0;3.4963,-1.4483,0;2.995,-2.3136,0;3.6783,-2.1316,0;1.9837,1.5664,0;1.4863,2.4339,0;11.0258,6.9058,0;11.5232,6.0383,0;4.9533,3.4237,0;5.4508,2.5562,0;8.0562,5.0485,0;7.5588,5.916,0;4.5833,2.0587,0;4.0858,2.9262,0;10.6557,5.5408,0;10.1583,6.4083,0;6.6913,5.4185,0;7.1887,4.5511,0;-2.1673,1.7489,0;.433,3.2604,0;

Duplicates ChEBI190366

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190366.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190366.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190366.sdf

Formula	C₂₈H₄₀O₄
MW	440.62
InChIKey	TVYGOMSIBBSIKO-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	72
Number_Heavy_Atoms	32
Number_Rings	1
Number_Bonds	72
Rotat_Bonds	15
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.32
logP	7.7113
PSA	66.76
MR	136.39
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-170.62644
PM7_Total_Energy_ev	-5160.52447
PM7_Electronic_Energy_ev	-50753.65065
PM7_Dipole_Debye	2.3308
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.949
PM7_LUMO_Energy_ev	-0.167
PM7_COSMO_Area_square_ang	452.79
PM7_COSMO_Volue_cubic_ang	626.02
PM7_Electron_Affinity_ev	0.167
PM7_Ionization_Energy_ev	8.949
PM7_Energy_Gap_ev	8.782
PM7_Global_Hardness_ev	4.391
PM7_Global_Softness_ev	0.2277385561375541
PM7_Chemical_Potential_ev	-4.558
PM7_Electronigativity_ev	4.558
PM7_Back_Donation_Energy_ev	-1.09775
PM7_Electrophilicity_ev	2.3656757002960602
OPENEYE_Name	[3,4-dihydroxy-2-[(2~{E},6~{E},10~{E})-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]phenyl] acetate
SMILES	c1cc(c(c(c1OC(=O)C)CC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C)O)O
Canonical_SMILES	C/C(=CCC/C(=C/Cc1c(ccc(c1O)O)OC(=O)C)/C)/CC/C=C(/CCC=C(C)C)C
InChI	1/C28H40O4/c1-20(2)10-7-11-21(3)12-8-13-22(4)14-9-15-23(5)16-17-25-27(32-24(6)29)19-18-26(30)28(25)31/h10,12,14,16,18-19,30-31H,7-9,11,13,15,17H2,1-6H3
InChI_3D	1S/C28H40O4/c1-20(2)10-7-11-21(3)12-8-13-22(4)14-9-15-23(5)16-17-25-27(32-24(6)29)19-18-26(30)28(25)31/h10,12,14,16,18-19,30-31H,7-9,11,13,15,17H2,1-6H3/b21-12+,22-14+,23-16+
AuxInfo	1/0/N:17,18,20,19,16,21,23,25,24,8,27,10,28,9,26,7,22,2,1,12,14,13,11,15,3,5,4,6,29,30,31,32/E:(1,2)/rA:72nCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1d3;s2;s3d5;;;;;w7;d8;w9;w10;;s11;s12;s12;s13;s14;s15;s3s7;s8;s9;s10;s11s24;s14s23;s13s25;d15;s5;s6;s4s15;s1;s2;s7;s8;s9;s10;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s30;s31;/rC:;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;0,2.0104,0;2.6025,2.4976,0;12.142,6.9695,0;6.0695,3.4874,0;8.675,5.9797,0;3.467,1.995,0;13.0066,6.4669,0;6.0725,4.4874,0;9.5395,5.4771,0;2.3803,-1.3797,0;3.4641,.995,0;13.8741,6.9644,0;13.0036,5.4669,0;5.2079,4.9899,0;9.5366,4.4771,0;3.2456,-1.881,0;1.735,2.0001,0;11.2745,6.472,0;5.202,2.9899,0;7.8075,5.4822,0;4.3345,2.4925,0;10.407,5.9746,0;6.94,4.9848,0;1.5136,-1.8784,0;-1.735,2.0001,0;0,3.0104,0;2.3818,-.3797,0;0,-.5,0;-1.3001,.2469,0;2.604,2.9976,0;12.1435,7.4695,0;6.5018,3.2361,0;8.6764,6.4797,0;2.9641,.9965,0;3.9641,.9936,0;3.4626,.495,0;13.6253,7.3981,0;14.1228,6.5306,0;14.3078,7.2131,0;13.5036,5.4654,0;12.5036,5.4684,0;13.0021,4.9669,0;4.9567,4.5576,0;5.4592,5.4222,0;4.7757,5.2412,0;9.0366,4.4786,0;10.0366,4.4757,0;9.5351,3.9771,0;3.4963,-1.4483,0;2.995,-2.3136,0;3.6783,-2.1316,0;1.9837,1.5664,0;1.4863,2.4339,0;11.0258,6.9058,0;11.5232,6.0383,0;4.9533,3.4237,0;5.4508,2.5562,0;8.0562,5.0485,0;7.5588,5.916,0;4.5833,2.0587,0;4.0858,2.9262,0;10.6557,5.5408,0;10.1583,6.4083,0;6.6913,5.4185,0;7.1887,4.5511,0;-2.1673,1.7489,0;.433,3.2604,0;
Duplicates	ChEBI190366
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190366.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190366.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190250-0000190499/ChEBI190366.sdf