CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184186 (98913)

Formula C₂₆H₄₀O₃

MW 400.6

InChIKey WAQLIOVKGGWXKO-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 69

Number_Heavy_Atoms 29

Number_Rings 3

Number_Bonds 71

Rotat_Bonds 8

Unbranched_Chain 4

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 3.62

logP 5.3788

PSA 60.69

MR 122.121

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -142.52712

PM7_Total_Energy_ev -4619.91611

PM7_Electronic_Energy_ev -41814.55973

PM7_Dipole_Debye 2.86421

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.446

PM7_LUMO_Energy_ev 0.132

PM7_COSMO_Area_square_ang 460.72

PM7_COSMO_Volue_cubic_ang 550.67

PM7_Electron_Affinity_ev -0.132

PM7_Ionization_Energy_ev 8.446

PM7_Energy_Gap_ev 8.578

PM7_Global_Hardness_ev 4.289

PM7_Global_Softness_ev 0.23315458148752624

PM7_Chemical_Potential_ev -4.157

PM7_Electronigativity_ev 4.157

PM7_Back_Donation_Energy_ev -1.07225

PM7_Electrophilicity_ev 2.0145312427139195

OPENEYE_Name (1~{R},3~{S},5~{Z})-5-[(2~{E})-2-[(1~{E},3~{a}~{S},7~{a}~{S})-1-(5-hydroxy-5-methyl-hexylidene)-7~{a}-methyl-2,3,3~{a},5,6,7-hexahydroinden-4-ylidene]ethylidene]-4-methylene-cyclohexane-1,3-diol

SMILES C1(=C)C(=CC=C2CCCC3(C2CCC3=CCCCC(C)(C)O)C)CC(CC1O)O

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

InChI 1/C26H40O3/c1-18-20(16-22(27)17-24(18)28)11-10-19-8-7-15-26(4)21(12-13-23(19)26)9-5-6-14-25(2,3)29/h9-11,22-24,27-29H,1,5-8,12-17H2,2-4H3

InChI_3D 1S/C26H40O3/c1-18-20(16-22(27)17-24(18)28)11-10-19-8-7-15-26(4)21(12-13-23(19)26)9-5-6-14-25(2,3)29/h9-11,22-24,27-29H,1,5-8,12-17H2,2-4H3/b19-10+,20-11-,21-9+/t22-,23+,24+,26-/m1/s1

AuxInfo 1/0/N:5,21,22,20,23,24,12,10,8,7,6,11,13,25,14,9,15,1,3,2,4,18,17,16,26,19,28,27,29/E:(2,3)/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;d1;w2;w3s6;w4;s2;s3;s4;s10;s11;s12;;s1s15;s3s13;s9s15;s4s14s17;s19;;;s8;s23;s24;s21s22s25;s16;s18;s26;s5;s5;s6;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s27;s28;s29;/rC:2.5977,-3.5001,0;1.7326,-2.9984,0;.868,-.4979,0;2.6938,1.3168,0;3.4632,-2.9994,0;1.7332,-1.9984,0;.8674,-1.4979,0;3.2346,2.9811,0;.8625,-3.5018,0;;3.2858,.5022,0;0,1.0058,0;2.6938,-.3126,0;.868,1.5137,0;1.7314,-5.0035,0;2.6014,-4.5002,0;1.736,-.0013,0;.8575,-4.5069,0;1.736,1.0058,0;1.9242,2.7457,0;7.3551,2.8345,0;8.1254,4.0205,0;4.2128,3.189,0;5.1909,3.3969,0;6.1691,3.6048,0;7.1473,3.8126,0;3.203,-6.1435,0;-.8656,-4.2011,0;6.9394,4.7908,0;3.4628,-2.4994,0;3.8965,-3.249,0;2.1663,-1.7486,0;.4343,-1.7477,0;2.9001,3.3527,0;.692,-3.0317,0;.3699,-3.5871,0;-.1701,-.4702,0;-.4925,.0864,0;3.6573,.8368,0;3.6574,.1676,0;-.4922,.918,0;-.1728,1.475,0;3.1268,-.5626,0;2.4904,-.7694,0;.5459,1.8961,0;1.1901,1.8961,0;1.4118,-5.3881,0;2.0539,-5.3856,0;3.0936,-4.412,0;1.3035,.2496,0;.6878,-4.9772,0;1.4271,2.7994,0;2.4213,2.6919,0;1.9779,3.2428,0;6.8661,2.7305,0;7.4591,2.3454,0;7.8442,2.9384,0;8.2294,3.5314,0;8.0215,4.5096,0;8.6145,4.1245,0;4.3167,2.6999,0;4.1089,3.6781,0;5.2949,2.9078,0;5.087,3.886,0;6.273,3.1157,0;6.0652,4.0938,0;3.6956,-6.2294,0;-1.1874,-4.5838,0;7.311,5.1253,0;

Duplicates ChEBI184186

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184186.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184186.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184186.sdf

Formula	C₂₆H₄₀O₃
MW	400.6
InChIKey	WAQLIOVKGGWXKO-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	69
Number_Heavy_Atoms	29
Number_Rings	3
Number_Bonds	71
Rotat_Bonds	8
Unbranched_Chain	4
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	3.62
logP	5.3788
PSA	60.69
MR	122.121
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-142.52712
PM7_Total_Energy_ev	-4619.91611
PM7_Electronic_Energy_ev	-41814.55973
PM7_Dipole_Debye	2.86421
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.446
PM7_LUMO_Energy_ev	0.132
PM7_COSMO_Area_square_ang	460.72
PM7_COSMO_Volue_cubic_ang	550.67
PM7_Electron_Affinity_ev	-0.132
PM7_Ionization_Energy_ev	8.446
PM7_Energy_Gap_ev	8.578
PM7_Global_Hardness_ev	4.289
PM7_Global_Softness_ev	0.23315458148752624
PM7_Chemical_Potential_ev	-4.157
PM7_Electronigativity_ev	4.157
PM7_Back_Donation_Energy_ev	-1.07225
PM7_Electrophilicity_ev	2.0145312427139195
OPENEYE_Name	(1~{R},3~{S},5~{Z})-5-[(2~{E})-2-[(1~{E},3~{a}~{S},7~{a}~{S})-1-(5-hydroxy-5-methyl-hexylidene)-7~{a}-methyl-2,3,3~{a},5,6,7-hexahydroinden-4-ylidene]ethylidene]-4-methylene-cyclohexane-1,3-diol
SMILES	C1(=C)C(=CC=C2CCCC3(C2CCC3=CCCCC(C)(C)O)C)CC(CC1O)O
Canonical_SMILES	O[C@H]1C[C@H](O)C(=C)/C(=CC=C2/CCC[C@]3([C@H]2CC/C/3=CCCCC(O)(C)C)C)/C1
InChI	1/C26H40O3/c1-18-20(16-22(27)17-24(18)28)11-10-19-8-7-15-26(4)21(12-13-23(19)26)9-5-6-14-25(2,3)29/h9-11,22-24,27-29H,1,5-8,12-17H2,2-4H3
InChI_3D	1S/C26H40O3/c1-18-20(16-22(27)17-24(18)28)11-10-19-8-7-15-26(4)21(12-13-23(19)26)9-5-6-14-25(2,3)29/h9-11,22-24,27-29H,1,5-8,12-17H2,2-4H3/b19-10+,20-11-,21-9+/t22-,23+,24+,26-/m1/s1
AuxInfo	1/0/N:5,21,22,20,23,24,12,10,8,7,6,11,13,25,14,9,15,1,3,2,4,18,17,16,26,19,28,27,29/E:(2,3)/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;d1;w2;w3s6;w4;s2;s3;s4;s10;s11;s12;;s1s15;s3s13;s9s15;s4s14s17;s19;;;s8;s23;s24;s21s22s25;s16;s18;s26;s5;s5;s6;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s27;s28;s29;/rC:2.5977,-3.5001,0;1.7326,-2.9984,0;.868,-.4979,0;2.6938,1.3168,0;3.4632,-2.9994,0;1.7332,-1.9984,0;.8674,-1.4979,0;3.2346,2.9811,0;.8625,-3.5018,0;;3.2858,.5022,0;0,1.0058,0;2.6938,-.3126,0;.868,1.5137,0;1.7314,-5.0035,0;2.6014,-4.5002,0;1.736,-.0013,0;.8575,-4.5069,0;1.736,1.0058,0;1.9242,2.7457,0;7.3551,2.8345,0;8.1254,4.0205,0;4.2128,3.189,0;5.1909,3.3969,0;6.1691,3.6048,0;7.1473,3.8126,0;3.203,-6.1435,0;-.8656,-4.2011,0;6.9394,4.7908,0;3.4628,-2.4994,0;3.8965,-3.249,0;2.1663,-1.7486,0;.4343,-1.7477,0;2.9001,3.3527,0;.692,-3.0317,0;.3699,-3.5871,0;-.1701,-.4702,0;-.4925,.0864,0;3.6573,.8368,0;3.6574,.1676,0;-.4922,.918,0;-.1728,1.475,0;3.1268,-.5626,0;2.4904,-.7694,0;.5459,1.8961,0;1.1901,1.8961,0;1.4118,-5.3881,0;2.0539,-5.3856,0;3.0936,-4.412,0;1.3035,.2496,0;.6878,-4.9772,0;1.4271,2.7994,0;2.4213,2.6919,0;1.9779,3.2428,0;6.8661,2.7305,0;7.4591,2.3454,0;7.8442,2.9384,0;8.2294,3.5314,0;8.0215,4.5096,0;8.6145,4.1245,0;4.3167,2.6999,0;4.1089,3.6781,0;5.2949,2.9078,0;5.087,3.886,0;6.273,3.1157,0;6.0652,4.0938,0;3.6956,-6.2294,0;-1.1874,-4.5838,0;7.311,5.1253,0;
Duplicates	ChEBI184186
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184186.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184186.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184186.sdf