CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI7777 (3466)

Formula C₂₅H₃₆O₄

MW 400.56

InChIKey MWYYLZRWWNBROW-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 65

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 68

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 8

ONatoms 4

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.98

logP 4.408

PSA 63.6

MR 115.348

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -174.78268

PM7_Total_Energy_ev -4738.12919

PM7_Electronic_Energy_ev -45890.30004

PM7_Dipole_Debye 6.53647

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.452

PM7_LUMO_Energy_ev -0.497

PM7_COSMO_Area_square_ang 401.93

PM7_COSMO_Volue_cubic_ang 515.4

PM7_Electron_Affinity_ev 0.497

PM7_Ionization_Energy_ev 9.452

PM7_Energy_Gap_ev 8.955

PM7_Global_Hardness_ev 4.4775

PM7_Global_Softness_ev 0.22333891680625348

PM7_Chemical_Potential_ev -4.9745

PM7_Electronigativity_ev 4.9745

PM7_Back_Donation_Energy_ev -1.119375

PM7_Electrophilicity_ev 2.763333361250698

OPENEYE_Name (1'~{R},2~{S},3~{S},3'~{S},4'~{R},5~{R},7'~{S},8'~{E},11'~{R})-4'-hydroxy-1',3,4'-trimethyl-5-(2-methylprop-1-enyl)-6'-oxo-spiro[tetrahydrofuran-2,12'-tricyclo[9.3.0.0^{3,7}]tetradec-8-ene]-8'-carbaldehyde

SMILES C1=C(C2C(=O)CC(C2CC3(CCC4(C3C1)C(CC(O4)C=C(C)C)C)C)(C)O)C=O

Canonical_SMILES O=CC1=CC[C@@H]2[C@](C[C@H]3[C@@H]1C(=O)C[C@@]3(C)O)(C)CC[C@]12O[C@H](C[C@@H]1C)C=C(C)C

InChI 1/C25H36O4/c1-15(2)10-18-11-16(3)25(29-18)9-8-23(4)12-19-22(20(27)13-24(19,5)28)17(14-26)6-7-21(23)25/h6,10,14,16,18-19,21-22,28H,7-9,11-13H2,1-5H3

InChI_3D 1S/C25H36O4/c1-15(2)10-18-11-16(3)25(29-18)9-8-23(4)12-19-22(20(27)13-24(19,5)28)17(14-26)6-7-21(23)25/h6,10,14,16,18-19,21-22,28H,7-9,11-13H2,1-5H3/b17-6-/t16-,18-,19-,21+,22+,23+,24+,25-/m0/s1

AuxInfo 1/0/N:21,22,23,24,25,1,7,9,10,5,11,12,8,4,6,17,2,14,16,3,15,13,18,20,19,27,26,29,28/E:(1,2)/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;s2;;d5;s1;s3;;s9;;;s2s3;s5s11;s7;s12s13;s11;s9s12s15;s10s15s17;s8s16;s6;s6;s17;s18;s20;d3;d4;s14s19;s20;s1;s4;s5;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s17;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s29;/rC:;-.7071,-.7071,0;-1.5981,-2.1611,0;-1.631,-.3244,0;1.7921,1.7199,0;1.7921,2.7199,0;1,0,0;-1.4417,-3.1488,0;2.6582,-2.0161,0;3.2459,-1.2071,0;3.6092,.9109,0;1,-2.4142,0;-.7071,-1.7071,0;2.6582,1.2199,0;1.7071,-.7071,0;0,-2.4142,0;3.6092,-.0891,0;1.7071,-1.7071,0;2.6582,-.3981,0;-.454,-3.3052,0;.9261,3.2199,0;2.6582,3.2199,0;5.3496,.0939,0;.7832,-1.3244,0;1.1798,-3.9324,0;-2.4891,-1.7071,0;-1.7615,.667,0;2.0704,.4109,0;-.9069,-4.9956,0;-.1913,.4619,0;-2.0277,-.6288,0;1.3591,1.4699,0;.8706,.483,0;1.433,.25,0;-1.4678,-3.6481,0;-1.941,-3.175,0;3.0912,-2.2661,0;2.4548,-2.4729,0;3.6175,-.8725,0;3.6175,-1.5417,0;3.7132,1.4,0;4.1065,.8587,0;1.433,-2.6642,0;.8706,-2.8972,0;-1.1334,-1.4459,0;2.8615,1.6767,0;2.1116,-1.001,0;-.4938,-2.4924,0;3.7132,-.5781,0;.6761,2.7869,0;1.1761,3.653,0;.4931,3.4699,0;2.9082,2.7869,0;3.0912,3.4699,0;2.4082,3.653,0;5.2974,.5911,0;5.4019,-.4034,0;5.8469,.1461,0;.9746,-.8625,0;.3213,-1.1331,0;.5919,-1.7864,0;1.0006,-4.3992,0;1.359,-3.4656,0;1.6466,-4.1115,0;-.5534,-5.3491,0;

Duplicates ChEBI7777

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/ChEBI7777.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/ChEBI7777.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/ChEBI7777.sdf

Formula	C₂₅H₃₆O₄
MW	400.56
InChIKey	MWYYLZRWWNBROW-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	65
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	68
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	8
ONatoms	4
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.98
logP	4.408
PSA	63.6
MR	115.348
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-174.78268
PM7_Total_Energy_ev	-4738.12919
PM7_Electronic_Energy_ev	-45890.30004
PM7_Dipole_Debye	6.53647
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.452
PM7_LUMO_Energy_ev	-0.497
PM7_COSMO_Area_square_ang	401.93
PM7_COSMO_Volue_cubic_ang	515.4
PM7_Electron_Affinity_ev	0.497
PM7_Ionization_Energy_ev	9.452
PM7_Energy_Gap_ev	8.955
PM7_Global_Hardness_ev	4.4775
PM7_Global_Softness_ev	0.22333891680625348
PM7_Chemical_Potential_ev	-4.9745
PM7_Electronigativity_ev	4.9745
PM7_Back_Donation_Energy_ev	-1.119375
PM7_Electrophilicity_ev	2.763333361250698
OPENEYE_Name	(1'~{R},2~{S},3~{S},3'~{S},4'~{R},5~{R},7'~{S},8'~{E},11'~{R})-4'-hydroxy-1',3,4'-trimethyl-5-(2-methylprop-1-enyl)-6'-oxo-spiro[tetrahydrofuran-2,12'-tricyclo[9.3.0.0^{3,7}]tetradec-8-ene]-8'-carbaldehyde
SMILES	C1=C(C2C(=O)CC(C2CC3(CCC4(C3C1)C(CC(O4)C=C(C)C)C)C)(C)O)C=O
Canonical_SMILES	O=CC1=CC[C@@H]2[C@](C[C@H]3[C@@H]1C(=O)C[C@@]3(C)O)(C)CC[C@]12O[C@H](C[C@@H]1C)C=C(C)C
InChI	1/C25H36O4/c1-15(2)10-18-11-16(3)25(29-18)9-8-23(4)12-19-22(20(27)13-24(19,5)28)17(14-26)6-7-21(23)25/h6,10,14,16,18-19,21-22,28H,7-9,11-13H2,1-5H3
InChI_3D	1S/C25H36O4/c1-15(2)10-18-11-16(3)25(29-18)9-8-23(4)12-19-22(20(27)13-24(19,5)28)17(14-26)6-7-21(23)25/h6,10,14,16,18-19,21-22,28H,7-9,11-13H2,1-5H3/b17-6-/t16-,18-,19-,21+,22+,23+,24+,25-/m0/s1
AuxInfo	1/0/N:21,22,23,24,25,1,7,9,10,5,11,12,8,4,6,17,2,14,16,3,15,13,18,20,19,27,26,29,28/E:(1,2)/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;s2;;d5;s1;s3;;s9;;;s2s3;s5s11;s7;s12s13;s11;s9s12s15;s10s15s17;s8s16;s6;s6;s17;s18;s20;d3;d4;s14s19;s20;s1;s4;s5;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s15;s16;s17;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s29;/rC:;-.7071,-.7071,0;-1.5981,-2.1611,0;-1.631,-.3244,0;1.7921,1.7199,0;1.7921,2.7199,0;1,0,0;-1.4417,-3.1488,0;2.6582,-2.0161,0;3.2459,-1.2071,0;3.6092,.9109,0;1,-2.4142,0;-.7071,-1.7071,0;2.6582,1.2199,0;1.7071,-.7071,0;0,-2.4142,0;3.6092,-.0891,0;1.7071,-1.7071,0;2.6582,-.3981,0;-.454,-3.3052,0;.9261,3.2199,0;2.6582,3.2199,0;5.3496,.0939,0;.7832,-1.3244,0;1.1798,-3.9324,0;-2.4891,-1.7071,0;-1.7615,.667,0;2.0704,.4109,0;-.9069,-4.9956,0;-.1913,.4619,0;-2.0277,-.6288,0;1.3591,1.4699,0;.8706,.483,0;1.433,.25,0;-1.4678,-3.6481,0;-1.941,-3.175,0;3.0912,-2.2661,0;2.4548,-2.4729,0;3.6175,-.8725,0;3.6175,-1.5417,0;3.7132,1.4,0;4.1065,.8587,0;1.433,-2.6642,0;.8706,-2.8972,0;-1.1334,-1.4459,0;2.8615,1.6767,0;2.1116,-1.001,0;-.4938,-2.4924,0;3.7132,-.5781,0;.6761,2.7869,0;1.1761,3.653,0;.4931,3.4699,0;2.9082,2.7869,0;3.0912,3.4699,0;2.4082,3.653,0;5.2974,.5911,0;5.4019,-.4034,0;5.8469,.1461,0;.9746,-.8625,0;.3213,-1.1331,0;.5919,-1.7864,0;1.0006,-4.3992,0;1.359,-3.4656,0;1.6466,-4.1115,0;-.5534,-5.3491,0;
Duplicates	ChEBI7777
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/ChEBI7777.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/ChEBI7777.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007750-0000007999/ChEBI7777.sdf