CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185657 (100257)

Formula C₂₈H₄₀O₄

MW 440.62

InChIKey MZWQVUHXBWQZLY-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 -171.77527

PM7_Total_Energy_ev -5160.65579

PM7_Electronic_Energy_ev -50025.92569

PM7_Dipole_Debye 2.18952

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.01

PM7_LUMO_Energy_ev -0.018

PM7_COSMO_Area_square_ang 473.46

PM7_COSMO_Volue_cubic_ang 625.43

PM7_Electron_Affinity_ev 0.018

PM7_Ionization_Energy_ev 9.01

PM7_Energy_Gap_ev 8.992

PM7_Global_Hardness_ev 4.496

PM7_Global_Softness_ev 0.22241992882562278

PM7_Chemical_Potential_ev -4.514

PM7_Electronigativity_ev 4.514

PM7_Back_Donation_Energy_ev -1.124

PM7_Electrophilicity_ev 2.26603603202847

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

SMILES c1c(c(c(cc1O)O)OC(=O)C)CC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C

Canonical_SMILES C/C(=CCC/C(=C/Cc1cc(O)cc(c1OC(=O)C)O)/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)16-17-25-18-26(30)19-27(31)28(25)32-24(6)29/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)16-17-25-18-26(30)19-27(31)28(25)32-24(6)29/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:17,18,20,19,16,21,23,25,24,8,27,10,28,9,26,7,22,1,2,12,14,13,11,15,3,4,5,6,29,30,31,32/E:(1,2)/rA:72nCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1d2;s2;s3d5;;;;;w7;d8;w9;w10;;s11;s12;s12;s13;s14;s15;s3s7;s8;s9;s10;s11s24;s14s23;s13s25;d15;s4;s5;s6s15;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,.4975,0;-.8675,1.5027,0;;.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;.866,3.5104,0;-3.4641,.995,0;-13.8741,6.9643,0;-13.0036,5.4669,0;-5.2079,4.9899,0;-9.5366,4.4771,0;.866,4.5104,0;-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;1.7321,3.0104,0;0,-1,0;1.735,2.0001,0;0,3.0104,0;-1.3001,.2469,0;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;1.366,4.5104,0;.366,4.5104,0;.866,5.0104,0;-1.4863,2.4339,0;-1.9837,1.5664,0;-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;.433,-1.25,0;2.1673,1.7489,0;

Duplicates ChEBI185657

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185657.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185657.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185657.sdf

Formula	C₂₈H₄₀O₄
MW	440.62
InChIKey	MZWQVUHXBWQZLY-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	-171.77527
PM7_Total_Energy_ev	-5160.65579
PM7_Electronic_Energy_ev	-50025.92569
PM7_Dipole_Debye	2.18952
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.01
PM7_LUMO_Energy_ev	-0.018
PM7_COSMO_Area_square_ang	473.46
PM7_COSMO_Volue_cubic_ang	625.43
PM7_Electron_Affinity_ev	0.018
PM7_Ionization_Energy_ev	9.01
PM7_Energy_Gap_ev	8.992
PM7_Global_Hardness_ev	4.496
PM7_Global_Softness_ev	0.22241992882562278
PM7_Chemical_Potential_ev	-4.514
PM7_Electronigativity_ev	4.514
PM7_Back_Donation_Energy_ev	-1.124
PM7_Electrophilicity_ev	2.26603603202847
OPENEYE_Name	[2,4-dihydroxy-6-[(2~{E},6~{E},10~{E})-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]phenyl] acetate
SMILES	c1c(c(c(cc1O)O)OC(=O)C)CC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C
Canonical_SMILES	C/C(=CCC/C(=C/Cc1cc(O)cc(c1OC(=O)C)O)/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)16-17-25-18-26(30)19-27(31)28(25)32-24(6)29/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)16-17-25-18-26(30)19-27(31)28(25)32-24(6)29/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:17,18,20,19,16,21,23,25,24,8,27,10,28,9,26,7,22,1,2,12,14,13,11,15,3,4,5,6,29,30,31,32/E:(1,2)/rA:72nCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1d2;s2;s3d5;;;;;w7;d8;w9;w10;;s11;s12;s12;s13;s14;s15;s3s7;s8;s9;s10;s11s24;s14s23;s13s25;d15;s4;s5;s6s15;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,.4975,0;-.8675,1.5027,0;;.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;.866,3.5104,0;-3.4641,.995,0;-13.8741,6.9643,0;-13.0036,5.4669,0;-5.2079,4.9899,0;-9.5366,4.4771,0;.866,4.5104,0;-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;1.7321,3.0104,0;0,-1,0;1.735,2.0001,0;0,3.0104,0;-1.3001,.2469,0;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;1.366,4.5104,0;.366,4.5104,0;.866,5.0104,0;-1.4863,2.4339,0;-1.9837,1.5664,0;-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;.433,-1.25,0;2.1673,1.7489,0;
Duplicates	ChEBI185657
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185657.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185657.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185657.sdf