CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI33276 (10555)

Formula C₂₇H₄₀O₂

MW 396.61

InChIKey ODADKLYLWWCHNB-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 69

Number_Heavy_Atoms 29

Number_Rings 2

Number_Bonds 70

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 1

XLogP3 0

XLogP 5.38

logP 7.9837

PSA 29.46

MR 127.917

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -111.14675

PM7_Total_Energy_ev -4447.82957

PM7_Electronic_Energy_ev -44960.0711

PM7_Dipole_Debye 2.34218

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.298

PM7_LUMO_Energy_ev 0.203

PM7_COSMO_Area_square_ang 409.5

PM7_COSMO_Volue_cubic_ang 576.14

PM7_Electron_Affinity_ev -0.203

PM7_Ionization_Energy_ev 8.298

PM7_Energy_Gap_ev 8.501

PM7_Global_Hardness_ev 4.2505

PM7_Global_Softness_ev 0.23526643924244206

PM7_Chemical_Potential_ev -4.0475

PM7_Electronigativity_ev 4.0475

PM7_Back_Donation_Energy_ev -1.062625

PM7_Electrophilicity_ev 1.9270975473473708

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

SMILES c1c2c(c(cc1O)C)OC(CC2)(C)CCC=C(C)CCC=C(C)CCC=C(C)C

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

InChI 1/C27H40O2/c1-20(2)10-7-11-21(3)12-8-13-22(4)14-9-16-27(6)17-15-24-19-25(28)18-23(5)26(24)29-27/h10,12,14,18-19,28H,7-9,11,13,15-17H2,1-6H3

InChI_3D 1S/C27H40O2/c1-20(2)10-7-11-21(3)12-8-13-22(4)14-9-16-27(6)17-15-24-19-25(28)18-23(5)26(24)29-27/h10,12,14,18-19,28H,7-9,11,13,15-17H2,1-6H3/b21-12+,22-14+/t27-/m1/s1

AuxInfo 1/0/N:17,18,19,20,16,21,22,23,24,7,25,8,26,9,13,27,14,2,1,10,11,12,4,3,6,5,15,29,28/E:(1,2)/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s3d4;s1d2;;;;d7;w8;w9;s3;s13;s14;s4;s10;s10;s11;s12;s15;s7;s8;s9;s11s22;s12s23;s15s24;s5s15;s6;s1;s2;s7;s8;s9;s13;s13;s14;s14;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s29;/rC:.868,-.4978,0;0,1.0057,0;1.736,-.0012,0;.868,1.5138,0;1.7374,1.0057,0;;13.6262,.9525,0;10.0285,.7145,0;6.4308,.4766,0;14.2705,1.7173,0;10.6728,1.4793,0;7.0751,1.2414,0;2.6026,-.5032,0;3.4761,-.0036,0;3.4774,1.0034,0;.8676,2.5138,0;13.9303,2.6576,0;15.2549,1.5417,0;10.3326,2.4197,0;6.7349,2.1817,0;4.0803,2.6463,0;12.6417,1.1281,0;9.044,.8901,0;5.4463,.6522,0;11.6572,1.3037,0;8.0596,1.0658,0;4.4619,.8278,0;2.6052,1.5109,0;-.8653,-.5013,0;.8677,-.9978,0;-.4338,1.2544,0;13.7962,.4823,0;10.1985,.2444,0;6.6009,.0064,0;2.9228,-.8872,0;2.2803,-.8855,0;3.9687,.0821,0;3.6456,-.474,0;1.3676,2.514,0;.3676,2.5136,0;.8675,3.0138,0;13.4601,2.4876,0;14.4005,2.8277,0;13.7602,3.1278,0;15.3427,2.0339,0;15.1671,1.0494,0;15.7472,1.4539,0;9.8624,2.2496,0;10.8028,2.5898,0;10.1626,2.8899,0;6.2648,2.0116,0;7.2051,2.3518,0;6.5649,2.6519,0;3.611,2.8185,0;4.5497,2.474,0;4.2526,3.1156,0;12.5539,.6359,0;12.7295,1.6203,0;8.9562,.3979,0;9.1318,1.3824,0;5.5341,1.1444,0;5.3585,.16,0;11.5694,.8115,0;11.745,1.7959,0;8.1474,1.558,0;7.9717,.5735,0;4.5497,1.32,0;4.3741,.3356,0;-.8646,-1.0013,0;

Duplicates ChEBI33276;ChEBI166698_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033250-0000033499/ChEBI33276.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033250-0000033499/ChEBI33276.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033250-0000033499/ChEBI33276.sdf

Formula	C₂₇H₄₀O₂
MW	396.61
InChIKey	ODADKLYLWWCHNB-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	69
Number_Heavy_Atoms	29
Number_Rings	2
Number_Bonds	70
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	1
XLogP3	0
XLogP	5.38
logP	7.9837
PSA	29.46
MR	127.917
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-111.14675
PM7_Total_Energy_ev	-4447.82957
PM7_Electronic_Energy_ev	-44960.0711
PM7_Dipole_Debye	2.34218
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.298
PM7_LUMO_Energy_ev	0.203
PM7_COSMO_Area_square_ang	409.5
PM7_COSMO_Volue_cubic_ang	576.14
PM7_Electron_Affinity_ev	-0.203
PM7_Ionization_Energy_ev	8.298
PM7_Energy_Gap_ev	8.501
PM7_Global_Hardness_ev	4.2505
PM7_Global_Softness_ev	0.23526643924244206
PM7_Chemical_Potential_ev	-4.0475
PM7_Electronigativity_ev	4.0475
PM7_Back_Donation_Energy_ev	-1.062625
PM7_Electrophilicity_ev	1.9270975473473708
OPENEYE_Name	(2~{R})-2,8-dimethyl-2-[(3~{E},7~{E})-4,8,12-trimethyltrideca-3,7,11-trienyl]chroman-6-ol
SMILES	c1c2c(c(cc1O)C)OC(CC2)(C)CCC=C(C)CCC=C(C)CCC=C(C)C
Canonical_SMILES	C/C(=CCC[C@]1(C)CCc2c(O1)c(C)cc(c2)O)/CC/C=C(/CCC=C(C)C)C
InChI	1/C27H40O2/c1-20(2)10-7-11-21(3)12-8-13-22(4)14-9-16-27(6)17-15-24-19-25(28)18-23(5)26(24)29-27/h10,12,14,18-19,28H,7-9,11,13,15-17H2,1-6H3
InChI_3D	1S/C27H40O2/c1-20(2)10-7-11-21(3)12-8-13-22(4)14-9-16-27(6)17-15-24-19-25(28)18-23(5)26(24)29-27/h10,12,14,18-19,28H,7-9,11,13,15-17H2,1-6H3/b21-12+,22-14+/t27-/m1/s1
AuxInfo	1/0/N:17,18,19,20,16,21,22,23,24,7,25,8,26,9,13,27,14,2,1,10,11,12,4,3,6,5,15,29,28/E:(1,2)/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s3d4;s1d2;;;;d7;w8;w9;s3;s13;s14;s4;s10;s10;s11;s12;s15;s7;s8;s9;s11s22;s12s23;s15s24;s5s15;s6;s1;s2;s7;s8;s9;s13;s13;s14;s14;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s29;/rC:.868,-.4978,0;0,1.0057,0;1.736,-.0012,0;.868,1.5138,0;1.7374,1.0057,0;;13.6262,.9525,0;10.0285,.7145,0;6.4308,.4766,0;14.2705,1.7173,0;10.6728,1.4793,0;7.0751,1.2414,0;2.6026,-.5032,0;3.4761,-.0036,0;3.4774,1.0034,0;.8676,2.5138,0;13.9303,2.6576,0;15.2549,1.5417,0;10.3326,2.4197,0;6.7349,2.1817,0;4.0803,2.6463,0;12.6417,1.1281,0;9.044,.8901,0;5.4463,.6522,0;11.6572,1.3037,0;8.0596,1.0658,0;4.4619,.8278,0;2.6052,1.5109,0;-.8653,-.5013,0;.8677,-.9978,0;-.4338,1.2544,0;13.7962,.4823,0;10.1985,.2444,0;6.6009,.0064,0;2.9228,-.8872,0;2.2803,-.8855,0;3.9687,.0821,0;3.6456,-.474,0;1.3676,2.514,0;.3676,2.5136,0;.8675,3.0138,0;13.4601,2.4876,0;14.4005,2.8277,0;13.7602,3.1278,0;15.3427,2.0339,0;15.1671,1.0494,0;15.7472,1.4539,0;9.8624,2.2496,0;10.8028,2.5898,0;10.1626,2.8899,0;6.2648,2.0116,0;7.2051,2.3518,0;6.5649,2.6519,0;3.611,2.8185,0;4.5497,2.474,0;4.2526,3.1156,0;12.5539,.6359,0;12.7295,1.6203,0;8.9562,.3979,0;9.1318,1.3824,0;5.5341,1.1444,0;5.3585,.16,0;11.5694,.8115,0;11.745,1.7959,0;8.1474,1.558,0;7.9717,.5735,0;4.5497,1.32,0;4.3741,.3356,0;-.8646,-1.0013,0;
Duplicates	ChEBI33276;ChEBI166698_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033250-0000033499/ChEBI33276.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033250-0000033499/ChEBI33276.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033250-0000033499/ChEBI33276.sdf