CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI33275 (10554)

Formula C₂₈H₄₂O₂

MW 410.64

InChIKey FGYKUFVNYVMTAM-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 72

Number_Heavy_Atoms 30

Number_Rings 2

Number_Bonds 73

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 5.67

logP 8.2921

PSA 29.46

MR 132.883

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -118.84597

PM7_Total_Energy_ev -4597.83988

PM7_Electronic_Energy_ev -48038.99497

PM7_Dipole_Debye 0.57443

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.141

PM7_LUMO_Energy_ev 0.317

PM7_COSMO_Area_square_ang 415.31

PM7_COSMO_Volue_cubic_ang 598.74

PM7_Electron_Affinity_ev -0.317

PM7_Ionization_Energy_ev 8.141

PM7_Energy_Gap_ev 8.458

PM7_Global_Hardness_ev 4.229

PM7_Global_Softness_ev 0.23646252069047055

PM7_Chemical_Potential_ev -3.912

PM7_Electronigativity_ev 3.912

PM7_Back_Donation_Energy_ev -1.05725

PM7_Electrophilicity_ev 1.8093809411208324

OPENEYE_Name (2~{R})-2,5,8-trimethyl-2-[(3~{E},7~{E})-4,8,12-trimethyltrideca-3,7,11-trienyl]chroman-6-ol

SMILES c1c(c2c(c(c1O)C)CCC(O2)(C)CCC=C(C)CCC=C(C)CCC=C(C)C)C

Canonical_SMILES C/C(=CCC[C@]1(C)CCc2c(O1)c(C)cc(c2C)O)/CC/C=C(/CCC=C(C)C)C

InChI 1/C28H42O2/c1-20(2)11-8-12-21(3)13-9-14-22(4)15-10-17-28(7)18-16-25-24(6)26(29)19-23(5)27(25)30-28/h11,13,15,19,29H,8-10,12,14,16-18H2,1-7H3

InChI_3D 1S/C28H42O2/c1-20(2)11-8-12-21(3)13-9-14-22(4)15-10-17-28(7)18-16-25-24(6)26(29)19-23(5)27(25)30-28/h11,13,15,19,29H,8-10,12,14,16-18H2,1-7H3/b21-13+,22-15+/t28-/m1/s1

AuxInfo 1/0/N:18,19,20,21,16,17,22,23,24,25,7,26,8,27,9,13,28,14,1,10,11,12,3,4,2,6,5,15,30,29/E:(1,2)/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;d2s3;s1d4;;;;d7;w8;w9;s2;s13;s14;s3;s4;s10;s10;s11;s12;s15;s7;s8;s9;s11s23;s12s24;s15s25;s5s15;s6;s1;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;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s30;/rC:0,1.0057,0;1.736,-.0012,0;.868,1.5138,0;.868,-.4978,0;1.7374,1.0057,0;;6.4168,7.5166,0;6.793,3.9308,0;7.1691,.3449,0;5.4324,7.6922,0;7.4373,4.6955,0;7.8134,1.1096,0;2.6026,-.5032,0;3.4761,-.0036,0;3.4774,1.0034,0;.8676,2.5138,0;.8671,-2.2478,0;5.0922,8.6326,0;4.7881,6.9275,0;8.4217,4.5199,0;8.7979,.934,0;4.0803,2.6463,0;6.757,6.5763,0;7.1331,2.9904,0;6.1847,.5205,0;7.0971,5.6359,0;7.4733,2.05,0;5.2002,.6961,0;2.6052,1.5109,0;-.8653,-.5013,0;-.4338,1.2544,0;6.739,7.899,0;6.3007,4.0186,0;7.3392,-.1253,0;2.9228,-.8872,0;2.2803,-.8855,0;3.9687,.0821,0;3.6456,-.474,0;.3676,2.5136,0;1.3676,2.514,0;.8675,3.0138,0;1.3671,-2.2481,0;.3671,-2.2475,0;.8668,-2.7478,0;5.5624,8.8027,0;4.622,8.4625,0;4.9221,9.1028,0;5.1704,6.6053,0;4.4057,7.2496,0;4.4659,6.5451,0;8.3339,4.0277,0;8.5095,5.0122,0;8.914,4.4321,0;8.8857,1.4263,0;8.7101,.4418,0;9.2901,.8462,0;3.611,2.8185,0;4.5497,2.474,0;4.2526,3.1156,0;7.2272,6.7463,0;6.2868,6.4062,0;6.6629,2.8203,0;7.6033,3.1605,0;6.2725,1.0127,0;6.0969,.0283,0;7.5673,5.806,0;6.6269,5.4658,0;7.9435,2.2201,0;7.0031,1.8799,0;5.288,1.1883,0;5.1124,.2039,0;-.8646,-1.0013,0;

Duplicates ChEBI33275

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033250-0000033499/ChEBI33275.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033250-0000033499/ChEBI33275.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033250-0000033499/ChEBI33275.sdf

Formula	C₂₈H₄₂O₂
MW	410.64
InChIKey	FGYKUFVNYVMTAM-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	72
Number_Heavy_Atoms	30
Number_Rings	2
Number_Bonds	73
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	5.67
logP	8.2921
PSA	29.46
MR	132.883
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-118.84597
PM7_Total_Energy_ev	-4597.83988
PM7_Electronic_Energy_ev	-48038.99497
PM7_Dipole_Debye	0.57443
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.141
PM7_LUMO_Energy_ev	0.317
PM7_COSMO_Area_square_ang	415.31
PM7_COSMO_Volue_cubic_ang	598.74
PM7_Electron_Affinity_ev	-0.317
PM7_Ionization_Energy_ev	8.141
PM7_Energy_Gap_ev	8.458
PM7_Global_Hardness_ev	4.229
PM7_Global_Softness_ev	0.23646252069047055
PM7_Chemical_Potential_ev	-3.912
PM7_Electronigativity_ev	3.912
PM7_Back_Donation_Energy_ev	-1.05725
PM7_Electrophilicity_ev	1.8093809411208324
OPENEYE_Name	(2~{R})-2,5,8-trimethyl-2-[(3~{E},7~{E})-4,8,12-trimethyltrideca-3,7,11-trienyl]chroman-6-ol
SMILES	c1c(c2c(c(c1O)C)CCC(O2)(C)CCC=C(C)CCC=C(C)CCC=C(C)C)C
Canonical_SMILES	C/C(=CCC[C@]1(C)CCc2c(O1)c(C)cc(c2C)O)/CC/C=C(/CCC=C(C)C)C
InChI	1/C28H42O2/c1-20(2)11-8-12-21(3)13-9-14-22(4)15-10-17-28(7)18-16-25-24(6)26(29)19-23(5)27(25)30-28/h11,13,15,19,29H,8-10,12,14,16-18H2,1-7H3
InChI_3D	1S/C28H42O2/c1-20(2)11-8-12-21(3)13-9-14-22(4)15-10-17-28(7)18-16-25-24(6)26(29)19-23(5)27(25)30-28/h11,13,15,19,29H,8-10,12,14,16-18H2,1-7H3/b21-13+,22-15+/t28-/m1/s1
AuxInfo	1/0/N:18,19,20,21,16,17,22,23,24,25,7,26,8,27,9,13,28,14,1,10,11,12,3,4,2,6,5,15,30,29/E:(1,2)/rA:72cCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;d2s3;s1d4;;;;d7;w8;w9;s2;s13;s14;s3;s4;s10;s10;s11;s12;s15;s7;s8;s9;s11s23;s12s24;s15s25;s5s15;s6;s1;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;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s30;/rC:0,1.0057,0;1.736,-.0012,0;.868,1.5138,0;.868,-.4978,0;1.7374,1.0057,0;;6.4168,7.5166,0;6.793,3.9308,0;7.1691,.3449,0;5.4324,7.6922,0;7.4373,4.6955,0;7.8134,1.1096,0;2.6026,-.5032,0;3.4761,-.0036,0;3.4774,1.0034,0;.8676,2.5138,0;.8671,-2.2478,0;5.0922,8.6326,0;4.7881,6.9275,0;8.4217,4.5199,0;8.7979,.934,0;4.0803,2.6463,0;6.757,6.5763,0;7.1331,2.9904,0;6.1847,.5205,0;7.0971,5.6359,0;7.4733,2.05,0;5.2002,.6961,0;2.6052,1.5109,0;-.8653,-.5013,0;-.4338,1.2544,0;6.739,7.899,0;6.3007,4.0186,0;7.3392,-.1253,0;2.9228,-.8872,0;2.2803,-.8855,0;3.9687,.0821,0;3.6456,-.474,0;.3676,2.5136,0;1.3676,2.514,0;.8675,3.0138,0;1.3671,-2.2481,0;.3671,-2.2475,0;.8668,-2.7478,0;5.5624,8.8027,0;4.622,8.4625,0;4.9221,9.1028,0;5.1704,6.6053,0;4.4057,7.2496,0;4.4659,6.5451,0;8.3339,4.0277,0;8.5095,5.0122,0;8.914,4.4321,0;8.8857,1.4263,0;8.7101,.4418,0;9.2901,.8462,0;3.611,2.8185,0;4.5497,2.474,0;4.2526,3.1156,0;7.2272,6.7463,0;6.2868,6.4062,0;6.6629,2.8203,0;7.6033,3.1605,0;6.2725,1.0127,0;6.0969,.0283,0;7.5673,5.806,0;6.6269,5.4658,0;7.9435,2.2201,0;7.0031,1.8799,0;5.288,1.1883,0;5.1124,.2039,0;-.8646,-1.0013,0;
Duplicates	ChEBI33275
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033250-0000033499/ChEBI33275.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033250-0000033499/ChEBI33275.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000033250-0000033499/ChEBI33275.sdf