CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI178726 (94826)

Formula C₂₆H₄₀O₄

MW 416.6

InChIKey KEHHENHIHMFJAY-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 70

Number_Heavy_Atoms 30

Number_Rings 3

Number_Bonds 72

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 4

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.14

logP 4.6377

PSA 77.76

MR 122.795

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -191.8976

PM7_Total_Energy_ev -4915.48455

PM7_Electronic_Energy_ev -45290.83374

PM7_Dipole_Debye 1.59472

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.47

PM7_LUMO_Energy_ev 0.379

PM7_COSMO_Area_square_ang 453.38

PM7_COSMO_Volue_cubic_ang 561.34

PM7_Electron_Affinity_ev -0.379

PM7_Ionization_Energy_ev 8.47

PM7_Energy_Gap_ev 8.849

PM7_Global_Hardness_ev 4.4245

PM7_Global_Softness_ev 0.22601423889705052

PM7_Chemical_Potential_ev -4.0455

PM7_Electronigativity_ev 4.0455

PM7_Back_Donation_Energy_ev -1.106125

PM7_Electrophilicity_ev 1.8494824556447056

OPENEYE_Name (6~{R})-6-[(3~{a}~{S},4~{E},7~{a}~{S})-4-[2-[(3~{R},5~{R})-3,5-dihydroxycyclohexylidene]ethylidene]-7~{a}-methyl-3~{a},5,6,7-tetrahydro-3~{H}-inden-1-yl]-2-hydroxy-2-methyl-heptan-3-one

SMILES C1=C(C2(CCCC(=CC=C3CC(CC(C3)O)O)C2C1)C)C(C)CCC(=O)C(C)(C)O

Canonical_SMILES O[C@H]1C[C@H](O)C/C(=CC=C2/CCC[C@]3([C@H]2CC=C3[C@@H](CCC(=O)C(O)(C)C)C)C)/C1

InChI 1/C26H40O4/c1-17(7-12-24(29)25(2,3)30)22-10-11-23-19(6-5-13-26(22,23)4)9-8-18-14-20(27)16-21(28)15-18/h8-10,17,20-21,23,27-28,30H,5-7,11-16H2,1-4H3

InChI_3D 1S/C26H40O4/c1-17(7-12-24(29)25(2,3)30)22-10-11-23-19(6-5-13-26(22,23)4)9-8-18-14-20(27)16-21(28)15-18/h8-10,17,20-21,23,27-28,30H,5-7,11-16H2,1-4H3/b19-9+/t17-,20-,21-,23+,26-/m1/s1

AuxInfo 1/0/N:20,21,22,19,12,11,24,5,6,1,8,23,13,9,10,14,25,3,4,16,17,2,15,7,26,18,28,29,27,30/E:(2,3)(14,15)(20,21)(27,28)/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;w4s5;;s1;s3;s3;s4;s11;s12;;s4s8;s9s14;s10s14;s2s13s15;s18;;;;s7;s23;s2s20s24;s7s21s22;d7;s16;s17;s26;s1;s5;s6;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s28;s29;s30;/rC:3.2858,.5022,0;2.6938,1.3168,0;1.7326,-2.9984,0;.868,-.4979,0;1.7332,-1.9984,0;.8674,-1.4979,0;4.1618,5.8343,0;2.6938,-.3126,0;2.5998,-3.4964,0;.8648,-3.4954,0;;0,1.0058,0;.868,1.5137,0;1.7315,-5.0088,0;1.736,-.0013,0;2.5993,-4.5016,0;.8643,-4.5006,0;1.736,1.0058,0;1.9242,2.7457,0;4.1857,2.6721,0;5.3478,5.064,0;4.9321,7.0203,0;3.8527,4.8832,0;3.5437,3.9322,0;3.2346,2.9811,0;5.1399,6.0421,0;3.4927,6.5774,0;4.3223,-4.1953,0;.2583,-6.1424,0;6.1181,6.25,0;3.7858,.5022,0;2.1663,-1.7486,0;.4343,-1.7477,0;3.1268,-.5626,0;2.4904,-.7694,0;2.7702,-3.0263,0;3.0923,-3.583,0;.3723,-3.5815,0;.695,-3.0251,0;-.1701,-.4702,0;-.4925,.0864,0;-.4922,.918,0;-.1728,1.475,0;.5459,1.8961,0;1.1901,1.8961,0;2.0534,-5.3914,0;1.4091,-5.391,0;1.3035,.2496,0;2.7719,-4.9708,0;.3721,-4.4125,0;1.4271,2.7994,0;2.4213,2.6919,0;1.9779,3.2428,0;4.3402,3.1476,0;4.0312,2.1966,0;4.6612,2.5176,0;4.8587,4.9601,0;5.8369,5.1679,0;5.4518,4.5749,0;5.4211,7.1242,0;4.443,6.9164,0;4.8281,7.5094,0;3.3772,5.0377,0;4.3283,4.7287,0;3.0682,4.0867,0;4.0192,3.7777,0;2.7591,3.1357,0;4.6442,-4.5778,0;-.2344,-6.227,0;6.4527,5.8784,0;

Duplicates ChEBI178726

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178726.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178726.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178726.sdf

Formula	C₂₆H₄₀O₄
MW	416.6
InChIKey	KEHHENHIHMFJAY-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	70
Number_Heavy_Atoms	30
Number_Rings	3
Number_Bonds	72
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	4
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.14
logP	4.6377
PSA	77.76
MR	122.795
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-191.8976
PM7_Total_Energy_ev	-4915.48455
PM7_Electronic_Energy_ev	-45290.83374
PM7_Dipole_Debye	1.59472
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.47
PM7_LUMO_Energy_ev	0.379
PM7_COSMO_Area_square_ang	453.38
PM7_COSMO_Volue_cubic_ang	561.34
PM7_Electron_Affinity_ev	-0.379
PM7_Ionization_Energy_ev	8.47
PM7_Energy_Gap_ev	8.849
PM7_Global_Hardness_ev	4.4245
PM7_Global_Softness_ev	0.22601423889705052
PM7_Chemical_Potential_ev	-4.0455
PM7_Electronigativity_ev	4.0455
PM7_Back_Donation_Energy_ev	-1.106125
PM7_Electrophilicity_ev	1.8494824556447056
OPENEYE_Name	(6~{R})-6-[(3~{a}~{S},4~{E},7~{a}~{S})-4-[2-[(3~{R},5~{R})-3,5-dihydroxycyclohexylidene]ethylidene]-7~{a}-methyl-3~{a},5,6,7-tetrahydro-3~{H}-inden-1-yl]-2-hydroxy-2-methyl-heptan-3-one
SMILES	C1=C(C2(CCCC(=CC=C3CC(CC(C3)O)O)C2C1)C)C(C)CCC(=O)C(C)(C)O
Canonical_SMILES	O[C@H]1C[C@H](O)C/C(=CC=C2/CCC[C@]3([C@H]2CC=C3[C@@H](CCC(=O)C(O)(C)C)C)C)/C1
InChI	1/C26H40O4/c1-17(7-12-24(29)25(2,3)30)22-10-11-23-19(6-5-13-26(22,23)4)9-8-18-14-20(27)16-21(28)15-18/h8-10,17,20-21,23,27-28,30H,5-7,11-16H2,1-4H3
InChI_3D	1S/C26H40O4/c1-17(7-12-24(29)25(2,3)30)22-10-11-23-19(6-5-13-26(22,23)4)9-8-18-14-20(27)16-21(28)15-18/h8-10,17,20-21,23,27-28,30H,5-7,11-16H2,1-4H3/b19-9+/t17-,20-,21-,23+,26-/m1/s1
AuxInfo	1/0/N:20,21,22,19,12,11,24,5,6,1,8,23,13,9,10,14,25,3,4,16,17,2,15,7,26,18,28,29,27,30/E:(2,3)(14,15)(20,21)(27,28)/rA:70cCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;w4s5;;s1;s3;s3;s4;s11;s12;;s4s8;s9s14;s10s14;s2s13s15;s18;;;;s7;s23;s2s20s24;s7s21s22;d7;s16;s17;s26;s1;s5;s6;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s17;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s28;s29;s30;/rC:3.2858,.5022,0;2.6938,1.3168,0;1.7326,-2.9984,0;.868,-.4979,0;1.7332,-1.9984,0;.8674,-1.4979,0;4.1618,5.8343,0;2.6938,-.3126,0;2.5998,-3.4964,0;.8648,-3.4954,0;;0,1.0058,0;.868,1.5137,0;1.7315,-5.0088,0;1.736,-.0013,0;2.5993,-4.5016,0;.8643,-4.5006,0;1.736,1.0058,0;1.9242,2.7457,0;4.1857,2.6721,0;5.3478,5.064,0;4.9321,7.0203,0;3.8527,4.8832,0;3.5437,3.9322,0;3.2346,2.9811,0;5.1399,6.0421,0;3.4927,6.5774,0;4.3223,-4.1953,0;.2583,-6.1424,0;6.1181,6.25,0;3.7858,.5022,0;2.1663,-1.7486,0;.4343,-1.7477,0;3.1268,-.5626,0;2.4904,-.7694,0;2.7702,-3.0263,0;3.0923,-3.583,0;.3723,-3.5815,0;.695,-3.0251,0;-.1701,-.4702,0;-.4925,.0864,0;-.4922,.918,0;-.1728,1.475,0;.5459,1.8961,0;1.1901,1.8961,0;2.0534,-5.3914,0;1.4091,-5.391,0;1.3035,.2496,0;2.7719,-4.9708,0;.3721,-4.4125,0;1.4271,2.7994,0;2.4213,2.6919,0;1.9779,3.2428,0;4.3402,3.1476,0;4.0312,2.1966,0;4.6612,2.5176,0;4.8587,4.9601,0;5.8369,5.1679,0;5.4518,4.5749,0;5.4211,7.1242,0;4.443,6.9164,0;4.8281,7.5094,0;3.3772,5.0377,0;4.3283,4.7287,0;3.0682,4.0867,0;4.0192,3.7777,0;2.7591,3.1357,0;4.6442,-4.5778,0;-.2344,-6.227,0;6.4527,5.8784,0;
Duplicates	ChEBI178726
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178726.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178726.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178500-0000178749/ChEBI178726.sdf