CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI33278 (10557)

Formula C₂₅H₃₆O₂

MW 368.56

InChIKey WSTGHGHPTQPFAP-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 63

Number_Heavy_Atoms 27

Number_Rings 2

Number_Bonds 64

Rotat_Bonds 10

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 2

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 4.69

logP 7.2852

PSA 29.46

MR 118.106

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -90.57384

PM7_Total_Energy_ev -4147.57825

PM7_Electronic_Energy_ev -39252.03411

PM7_Dipole_Debye 3.19389

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.414

PM7_LUMO_Energy_ev 0.092

PM7_COSMO_Area_square_ang 394.09

PM7_COSMO_Volue_cubic_ang 533.88

PM7_Electron_Affinity_ev -0.092

PM7_Ionization_Energy_ev 8.414

PM7_Energy_Gap_ev 8.506

PM7_Global_Hardness_ev 4.253

PM7_Global_Softness_ev 0.2351281448389372

PM7_Chemical_Potential_ev -4.161

PM7_Electronigativity_ev 4.161

PM7_Back_Donation_Energy_ev -1.06325

PM7_Electrophilicity_ev 2.0354950623089585

OPENEYE_Name (2~{R})-2-[(3~{E},7~{E})-4,8,12-trimethyltrideca-3,7,11-trienyl]chroman-6-ol

SMILES c1cc(cc2c1OC(CC2)CCC=C(C)CCC=C(C)CCC=C(C)C)O

Canonical_SMILES C/C(=CCC[C@@H]1CCc2c(O1)ccc(c2)O)/CC/C=C(/CCC=C(C)C)C

InChI 1/C25H36O2/c1-19(2)8-5-9-20(3)10-6-11-21(4)12-7-13-24-16-14-22-18-23(26)15-17-25(22)27-24/h8,10,12,15,17-18,24,26H,5-7,9,11,13-14,16H2,1-4H3

InChI_3D 1S/C25H36O2/c1-19(2)8-5-9-20(3)10-6-11-21(4)12-7-13-24-16-14-22-18-23(26)15-17-25(22)27-24/h8,10,12,15,17-18,24,26H,5-7,9,11,13-14,16H2,1-4H3/b20-10+,21-12+/t24-/m1/s1

AuxInfo 1/0/N:16,17,18,19,20,21,22,7,23,8,24,9,25,13,2,14,1,3,10,11,12,4,6,15,5,27,26/E:(1,2)/rA:63cCCCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d4;s2d3;;;;d7;w8;w9;s4;s13;s14;s10;s10;s11;s12;s7;s8;s9;s11s20;s12s21;s15s22;s5s15;s6;s1;s2;s3;s7;s8;s9;s13;s13;s14;s14;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;s27;/rC:.868,1.5138,0;0,1.0057,0;.868,-.4978,0;1.736,-.0012,0;1.7374,1.0057,0;;10.5843,.2592,0;7.6769,2.3915,0;4.7694,4.5238,0;11.5696,.4302,0;8.6622,2.5625,0;5.7547,4.6948,0;2.6026,-.5032,0;3.4761,-.0036,0;3.4774,1.0034,0;11.9142,1.369,0;12.2103,-.3375,0;9.0067,3.5013,0;6.0992,5.6336,0;9.9436,1.027,0;7.0362,3.1593,0;4.4249,3.585,0;9.3029,1.7947,0;6.3954,3.927,0;4.0803,2.6462,0;2.6052,1.5109,0;-.8653,-.5013,0;.8678,2.0138,0;-.4338,1.2544,0;.8677,-.9978,0;10.4121,-.2102,0;7.5046,1.9221,0;4.4491,4.9077,0;2.9228,-.8872,0;2.2803,-.8855,0;3.9687,.0821,0;3.6456,-.474,0;3.9696,.9156,0;11.4448,1.5413,0;12.3835,1.1967,0;12.0864,1.8384,0;11.8265,-.6579,0;12.5942,-.0172,0;12.5307,-.7214,0;8.5373,3.6735,0;9.4761,3.329,0;9.179,3.9707,0;5.6298,5.8058,0;6.5686,5.4613,0;6.2715,6.103,0;9.5597,.7066,0;10.3275,1.3473,0;6.6523,2.8389,0;7.42,3.4796,0;4.8943,3.4128,0;3.9555,3.7573,0;9.6868,2.1151,0;8.919,1.4744,0;6.7793,4.2474,0;6.0115,3.6067,0;3.611,2.8185,0;4.5497,2.474,0;-.8646,-1.0013,0;

Duplicates ChEBI33278

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033250-0000033499/ChEBI33278.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033250-0000033499/ChEBI33278.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033250-0000033499/ChEBI33278.sdf

Formula	C₂₅H₃₆O₂
MW	368.56
InChIKey	WSTGHGHPTQPFAP-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	63
Number_Heavy_Atoms	27
Number_Rings	2
Number_Bonds	64
Rotat_Bonds	10
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	2
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	4.69
logP	7.2852
PSA	29.46
MR	118.106
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-90.57384
PM7_Total_Energy_ev	-4147.57825
PM7_Electronic_Energy_ev	-39252.03411
PM7_Dipole_Debye	3.19389
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.414
PM7_LUMO_Energy_ev	0.092
PM7_COSMO_Area_square_ang	394.09
PM7_COSMO_Volue_cubic_ang	533.88
PM7_Electron_Affinity_ev	-0.092
PM7_Ionization_Energy_ev	8.414
PM7_Energy_Gap_ev	8.506
PM7_Global_Hardness_ev	4.253
PM7_Global_Softness_ev	0.2351281448389372
PM7_Chemical_Potential_ev	-4.161
PM7_Electronigativity_ev	4.161
PM7_Back_Donation_Energy_ev	-1.06325
PM7_Electrophilicity_ev	2.0354950623089585
OPENEYE_Name	(2~{R})-2-[(3~{E},7~{E})-4,8,12-trimethyltrideca-3,7,11-trienyl]chroman-6-ol
SMILES	c1cc(cc2c1OC(CC2)CCC=C(C)CCC=C(C)CCC=C(C)C)O
Canonical_SMILES	C/C(=CCC[C@@H]1CCc2c(O1)ccc(c2)O)/CC/C=C(/CCC=C(C)C)C
InChI	1/C25H36O2/c1-19(2)8-5-9-20(3)10-6-11-21(4)12-7-13-24-16-14-22-18-23(26)15-17-25(22)27-24/h8,10,12,15,17-18,24,26H,5-7,9,11,13-14,16H2,1-4H3
InChI_3D	1S/C25H36O2/c1-19(2)8-5-9-20(3)10-6-11-21(4)12-7-13-24-16-14-22-18-23(26)15-17-25(22)27-24/h8,10,12,15,17-18,24,26H,5-7,9,11,13-14,16H2,1-4H3/b20-10+,21-12+/t24-/m1/s1
AuxInfo	1/0/N:16,17,18,19,20,21,22,7,23,8,24,9,25,13,2,14,1,3,10,11,12,4,6,15,5,27,26/E:(1,2)/rA:63cCCCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d4;s2d3;;;;d7;w8;w9;s4;s13;s14;s10;s10;s11;s12;s7;s8;s9;s11s20;s12s21;s15s22;s5s15;s6;s1;s2;s3;s7;s8;s9;s13;s13;s14;s14;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;s27;/rC:.868,1.5138,0;0,1.0057,0;.868,-.4978,0;1.736,-.0012,0;1.7374,1.0057,0;;10.5843,.2592,0;7.6769,2.3915,0;4.7694,4.5238,0;11.5696,.4302,0;8.6622,2.5625,0;5.7547,4.6948,0;2.6026,-.5032,0;3.4761,-.0036,0;3.4774,1.0034,0;11.9142,1.369,0;12.2103,-.3375,0;9.0067,3.5013,0;6.0992,5.6336,0;9.9436,1.027,0;7.0362,3.1593,0;4.4249,3.585,0;9.3029,1.7947,0;6.3954,3.927,0;4.0803,2.6462,0;2.6052,1.5109,0;-.8653,-.5013,0;.8678,2.0138,0;-.4338,1.2544,0;.8677,-.9978,0;10.4121,-.2102,0;7.5046,1.9221,0;4.4491,4.9077,0;2.9228,-.8872,0;2.2803,-.8855,0;3.9687,.0821,0;3.6456,-.474,0;3.9696,.9156,0;11.4448,1.5413,0;12.3835,1.1967,0;12.0864,1.8384,0;11.8265,-.6579,0;12.5942,-.0172,0;12.5307,-.7214,0;8.5373,3.6735,0;9.4761,3.329,0;9.179,3.9707,0;5.6298,5.8058,0;6.5686,5.4613,0;6.2715,6.103,0;9.5597,.7066,0;10.3275,1.3473,0;6.6523,2.8389,0;7.42,3.4796,0;4.8943,3.4128,0;3.9555,3.7573,0;9.6868,2.1151,0;8.919,1.4744,0;6.7793,4.2474,0;6.0115,3.6067,0;3.611,2.8185,0;4.5497,2.474,0;-.8646,-1.0013,0;
Duplicates	ChEBI33278
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033250-0000033499/ChEBI33278.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033250-0000033499/ChEBI33278.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033250-0000033499/ChEBI33278.sdf