CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181277 (96887)

Formula C₂₆H₃₈O₂

MW 382.58

InChIKey FIPAQYYZFDCRDD-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 66

Number_Heavy_Atoms 28

Number_Rings 1

Number_Bonds 66

Rotat_Bonds 13

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 2

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 4.28

logP 7.786

PSA 40.46

MR 124.891

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -89.27567

PM7_Total_Energy_ev -4297.23634

PM7_Electronic_Energy_ev -40354.98504

PM7_Dipole_Debye 0.61484

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.659

PM7_LUMO_Energy_ev -0.079

PM7_COSMO_Area_square_ang 418.25

PM7_COSMO_Volue_cubic_ang 558.8

PM7_Electron_Affinity_ev 0.079

PM7_Ionization_Energy_ev 8.659

PM7_Energy_Gap_ev 8.58

PM7_Global_Hardness_ev 4.29

PM7_Global_Softness_ev 0.2331002331002331

PM7_Chemical_Potential_ev -4.369

PM7_Electronigativity_ev 4.369

PM7_Back_Donation_Energy_ev -1.0725

PM7_Electrophilicity_ev 2.224727389277389

OPENEYE_Name 2-[(2~{E},6~{E},10~{E})-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]benzene-1,4-diol

SMILES c1cc(c(cc1O)CC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C)O

Canonical_SMILES C/C(=CCC/C(=C/Cc1cc(O)ccc1O)/C)/CC/C=C(/CCC=C(C)C)C

InChI 1/C26H38O2/c1-20(2)9-6-10-21(3)11-7-12-22(4)13-8-14-23(5)15-16-24-19-25(27)17-18-26(24)28/h9,11,13,15,17-19,27-28H,6-8,10,12,14,16H2,1-5H3

InChI_3D 1S/C26H38O2/c1-20(2)9-6-10-21(3)11-7-12-22(4)13-8-14-23(5)15-16-24-19-25(27)17-18-26(24)28/h9,11,13,15,17-19,27-28H,6-8,10,12,14,16H2,1-5H3/b21-11+,22-13+,23-15+

AuxInfo 1/0/N:16,17,19,18,15,21,23,22,8,25,10,26,9,24,7,20,1,2,3,12,14,13,11,4,5,6,27,28/E:(1,2)/rA:66nCCCCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d3;s2d4;;;;;w7;d8;w9;w10;s11;s12;s12;s13;s14;s4s7;s8;s9;s10;s11s22;s14s21;s13s23;s5;s6;s1;s2;s3;s7;s8;s9;s10;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s28;/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;3.4641,.995,0;13.8741,6.9643,0;13.0036,5.4669,0;5.2079,4.9899,0;9.5366,4.4771,0;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;0,-1,0;0,3.0104,0;-1.3001,.2469,0;-1.3012,1.7514,0;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;3.4626,.495,0;3.9641,.9936,0;14.1228,6.5306,0;13.6253,7.3981,0;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;1.4863,2.4339,0;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;-.433,3.2604,0;

Duplicates ChEBI181277

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181277.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181277.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181277.sdf

Formula	C₂₆H₃₈O₂
MW	382.58
InChIKey	FIPAQYYZFDCRDD-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	66
Number_Heavy_Atoms	28
Number_Rings	1
Number_Bonds	66
Rotat_Bonds	13
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	2
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	4.28
logP	7.786
PSA	40.46
MR	124.891
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-89.27567
PM7_Total_Energy_ev	-4297.23634
PM7_Electronic_Energy_ev	-40354.98504
PM7_Dipole_Debye	0.61484
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.659
PM7_LUMO_Energy_ev	-0.079
PM7_COSMO_Area_square_ang	418.25
PM7_COSMO_Volue_cubic_ang	558.8
PM7_Electron_Affinity_ev	0.079
PM7_Ionization_Energy_ev	8.659
PM7_Energy_Gap_ev	8.58
PM7_Global_Hardness_ev	4.29
PM7_Global_Softness_ev	0.2331002331002331
PM7_Chemical_Potential_ev	-4.369
PM7_Electronigativity_ev	4.369
PM7_Back_Donation_Energy_ev	-1.0725
PM7_Electrophilicity_ev	2.224727389277389
OPENEYE_Name	2-[(2~{E},6~{E},10~{E})-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]benzene-1,4-diol
SMILES	c1cc(c(cc1O)CC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C)O
Canonical_SMILES	C/C(=CCC/C(=C/Cc1cc(O)ccc1O)/C)/CC/C=C(/CCC=C(C)C)C
InChI	1/C26H38O2/c1-20(2)9-6-10-21(3)11-7-12-22(4)13-8-14-23(5)15-16-24-19-25(27)17-18-26(24)28/h9,11,13,15,17-19,27-28H,6-8,10,12,14,16H2,1-5H3
InChI_3D	1S/C26H38O2/c1-20(2)9-6-10-21(3)11-7-12-22(4)13-8-14-23(5)15-16-24-19-25(27)17-18-26(24)28/h9,11,13,15,17-19,27-28H,6-8,10,12,14,16H2,1-5H3/b21-11+,22-13+,23-15+
AuxInfo	1/0/N:16,17,19,18,15,21,23,22,8,25,10,26,9,24,7,20,1,2,3,12,14,13,11,4,5,6,27,28/E:(1,2)/rA:66nCCCCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d3;s2d4;;;;;w7;d8;w9;w10;s11;s12;s12;s13;s14;s4s7;s8;s9;s10;s11s22;s14s21;s13s23;s5;s6;s1;s2;s3;s7;s8;s9;s10;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s28;/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;3.4641,.995,0;13.8741,6.9643,0;13.0036,5.4669,0;5.2079,4.9899,0;9.5366,4.4771,0;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;0,-1,0;0,3.0104,0;-1.3001,.2469,0;-1.3012,1.7514,0;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;3.4626,.495,0;3.9641,.9936,0;14.1228,6.5306,0;13.6253,7.3981,0;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;1.4863,2.4339,0;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;-.433,3.2604,0;
Duplicates	ChEBI181277
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181277.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181277.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181250-0000181499/ChEBI181277.sdf