CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193474 (106811)

Formula C₂₆H₄₄O₃

MW 404.63

InChIKey PDCWVQZLMVLGLG-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 73

Number_Heavy_Atoms 29

Number_Rings 2

Number_Bonds 74

Rotat_Bonds 13

Unbranched_Chain 3

Chiral_Centers 4

ONatoms 3

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.98

logP 5.5638

PSA 60.69

MR 124.709

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -161.84285

PM7_Total_Energy_ev -4674.02391

PM7_Electronic_Energy_ev -43333.86299

PM7_Dipole_Debye 3.48037

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.399

PM7_LUMO_Energy_ev 0.27

PM7_COSMO_Area_square_ang 474.68

PM7_COSMO_Volue_cubic_ang 571.61

PM7_Electron_Affinity_ev -0.27

PM7_Ionization_Energy_ev 8.399

PM7_Energy_Gap_ev 8.669

PM7_Global_Hardness_ev 4.3345

PM7_Global_Softness_ev 0.23070711731456917

PM7_Chemical_Potential_ev -4.0645

PM7_Electronigativity_ev 4.0645

PM7_Back_Donation_Energy_ev -1.083625

PM7_Electrophilicity_ev 1.905659274426116

OPENEYE_Name (3~{E})-3-[(2~{E})-2-[(1~{R},3~{a}~{S},7~{a}~{R})-1-[(1~{R})-5-hydroxy-1,5-dimethyl-hexyl]-7~{a}-methyl-2,3,3~{a},5,6,7-hexahydro-1~{H}-inden-4-ylidene]ethylidene]-2-methylene-pentane-1,5-diol

SMILES C1(=CC=C(C(=C)CO)CCO)CCCC2(C1CCC2C(C)CCCC(C)(C)O)C

Canonical_SMILES OCC/C(=CC=C1/CCC[C@]2([C@H]1CC[C@@H]2[C@@H](CCCC(O)(C)C)C)C)/C(=C)CO

InChI 1/C26H44O3/c1-19(8-6-15-25(3,4)29)23-12-13-24-22(9-7-16-26(23,24)5)11-10-21(14-17-27)20(2)18-28/h10-11,19,23-24,27-29H,2,6-9,12-18H2,1,3-5H3

InChI_3D 1S/C26H44O3/c1-19(8-6-15-25(3,4)29)23-12-13-24-22(9-7-16-26(23,24)5)11-10-21(14-17-27)20(2)18-28/h10-11,19,23-24,27-29H,2,6-9,12-18H2,1,3-5H3/b21-10+,22-11+/t19-,23-,24+,26-/m1/s1

AuxInfo 1/0/N:16,2,17,18,15,21,8,22,7,4,3,10,9,19,23,11,24,20,25,5,6,1,13,12,26,14,28,27,29/E:(3,4)/rA:73cCCCCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;s3;d2;w4s5;s1;s7;;s9;s8;s1s9;s10;s11s12s13;s14;;;;s6;s5;;s21;s21;s19;s13s16s22;s17s18s23;s20;s24;s26;s2;s2;s3;s4;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s27;s28;s29;/rC:.868,-.4979,0;2.5978,-4.4989,0;.8674,-1.4979,0;1.7332,-1.9984,0;2.5984,-3.4989,0;1.7326,-2.9984,0;;0,1.0058,0;2.6938,-.3126,0;3.2858,.5022,0;.868,1.5137,0;1.736,-.0013,0;2.6938,1.3168,0;1.736,1.0058,0;2.545,.4179,0;2.8957,3.3222,0;1.2691,6.9766,0;-.0511,7.4835,0;.8663,-3.4979,0;3.4647,-2.9994,0;1.1688,4.7427,0;1.5755,3.8291,0;.7622,5.6563,0;0,-3.9974,0;1.9822,2.9156,0;.3555,6.5699,0;4.331,-2.4999,0;-.8663,-4.4969,0;-.558,6.1632,0;3.0307,-4.7491,0;2.1646,-4.7486,0;.4343,-1.7477,0;2.1663,-1.7486,0;-.1701,-.4702,0;-.4925,.0864,0;-.4922,.918,0;-.1728,1.475,0;3.1268,-.5626,0;2.4904,-.7694,0;3.6573,.8368,0;3.6574,.1676,0;.5459,1.8961,0;1.1901,1.8961,0;1.3035,.2496,0;3.1268,1.5668,0;2.8389,.8224,0;2.251,.0135,0;2.9494,.124,0;2.6924,3.779,0;3.0991,2.8654,0;3.3525,3.5256,0;1.4724,6.5198,0;1.0658,7.4333,0;1.7259,7.1799,0;.4057,7.6868,0;-.5079,7.2801,0;-.2545,7.9403,0;1.1161,-3.9311,0;.6166,-3.0647,0;3.2149,-2.5662,0;3.7144,-3.4325,0;.7121,4.5394,0;1.6256,4.9461,0;2.0323,4.0325,0;1.1187,3.6258,0;.3054,5.453,0;1.219,5.8596,0;.2498,-4.4306,0;-.2498,-3.5643,0;1.5254,2.7122,0;4.3313,-1.9999,0;-.8666,-4.9969,0;-.9625,6.4572,0;

Duplicates ChEBI193474

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193474.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193474.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193474.sdf

Formula	C₂₆H₄₄O₃
MW	404.63
InChIKey	PDCWVQZLMVLGLG-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	73
Number_Heavy_Atoms	29
Number_Rings	2
Number_Bonds	74
Rotat_Bonds	13
Unbranched_Chain	3
Chiral_Centers	4
ONatoms	3
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.98
logP	5.5638
PSA	60.69
MR	124.709
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-161.84285
PM7_Total_Energy_ev	-4674.02391
PM7_Electronic_Energy_ev	-43333.86299
PM7_Dipole_Debye	3.48037
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.399
PM7_LUMO_Energy_ev	0.27
PM7_COSMO_Area_square_ang	474.68
PM7_COSMO_Volue_cubic_ang	571.61
PM7_Electron_Affinity_ev	-0.27
PM7_Ionization_Energy_ev	8.399
PM7_Energy_Gap_ev	8.669
PM7_Global_Hardness_ev	4.3345
PM7_Global_Softness_ev	0.23070711731456917
PM7_Chemical_Potential_ev	-4.0645
PM7_Electronigativity_ev	4.0645
PM7_Back_Donation_Energy_ev	-1.083625
PM7_Electrophilicity_ev	1.905659274426116
OPENEYE_Name	(3~{E})-3-[(2~{E})-2-[(1~{R},3~{a}~{S},7~{a}~{R})-1-[(1~{R})-5-hydroxy-1,5-dimethyl-hexyl]-7~{a}-methyl-2,3,3~{a},5,6,7-hexahydro-1~{H}-inden-4-ylidene]ethylidene]-2-methylene-pentane-1,5-diol
SMILES	C1(=CC=C(C(=C)CO)CCO)CCCC2(C1CCC2C(C)CCCC(C)(C)O)C
Canonical_SMILES	OCC/C(=CC=C1/CCC[C@]2([C@H]1CC[C@@H]2[C@@H](CCCC(O)(C)C)C)C)/C(=C)CO
InChI	1/C26H44O3/c1-19(8-6-15-25(3,4)29)23-12-13-24-22(9-7-16-26(23,24)5)11-10-21(14-17-27)20(2)18-28/h10-11,19,23-24,27-29H,2,6-9,12-18H2,1,3-5H3
InChI_3D	1S/C26H44O3/c1-19(8-6-15-25(3,4)29)23-12-13-24-22(9-7-16-26(23,24)5)11-10-21(14-17-27)20(2)18-28/h10-11,19,23-24,27-29H,2,6-9,12-18H2,1,3-5H3/b21-10+,22-11+/t19-,23-,24+,26-/m1/s1
AuxInfo	1/0/N:16,2,17,18,15,21,8,22,7,4,3,10,9,19,23,11,24,20,25,5,6,1,13,12,26,14,28,27,29/E:(3,4)/rA:73cCCCCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;s3;d2;w4s5;s1;s7;;s9;s8;s1s9;s10;s11s12s13;s14;;;;s6;s5;;s21;s21;s19;s13s16s22;s17s18s23;s20;s24;s26;s2;s2;s3;s4;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s27;s28;s29;/rC:.868,-.4979,0;2.5978,-4.4989,0;.8674,-1.4979,0;1.7332,-1.9984,0;2.5984,-3.4989,0;1.7326,-2.9984,0;;0,1.0058,0;2.6938,-.3126,0;3.2858,.5022,0;.868,1.5137,0;1.736,-.0013,0;2.6938,1.3168,0;1.736,1.0058,0;2.545,.4179,0;2.8957,3.3222,0;1.2691,6.9766,0;-.0511,7.4835,0;.8663,-3.4979,0;3.4647,-2.9994,0;1.1688,4.7427,0;1.5755,3.8291,0;.7622,5.6563,0;0,-3.9974,0;1.9822,2.9156,0;.3555,6.5699,0;4.331,-2.4999,0;-.8663,-4.4969,0;-.558,6.1632,0;3.0307,-4.7491,0;2.1646,-4.7486,0;.4343,-1.7477,0;2.1663,-1.7486,0;-.1701,-.4702,0;-.4925,.0864,0;-.4922,.918,0;-.1728,1.475,0;3.1268,-.5626,0;2.4904,-.7694,0;3.6573,.8368,0;3.6574,.1676,0;.5459,1.8961,0;1.1901,1.8961,0;1.3035,.2496,0;3.1268,1.5668,0;2.8389,.8224,0;2.251,.0135,0;2.9494,.124,0;2.6924,3.779,0;3.0991,2.8654,0;3.3525,3.5256,0;1.4724,6.5198,0;1.0658,7.4333,0;1.7259,7.1799,0;.4057,7.6868,0;-.5079,7.2801,0;-.2545,7.9403,0;1.1161,-3.9311,0;.6166,-3.0647,0;3.2149,-2.5662,0;3.7144,-3.4325,0;.7121,4.5394,0;1.6256,4.9461,0;2.0323,4.0325,0;1.1187,3.6258,0;.3054,5.453,0;1.219,5.8596,0;.2498,-4.4306,0;-.2498,-3.5643,0;1.5254,2.7122,0;4.3313,-1.9999,0;-.8666,-4.9969,0;-.9625,6.4572,0;
Duplicates	ChEBI193474
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193474.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193474.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193474.sdf