CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI47772 (13817)

Formula C₂₇H₄₆O₂

MW 402.66

InChIKey GZIFEOYASATJEH-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 75

Number_Heavy_Atoms 29

Number_Rings 2

Number_Bonds 76

Rotat_Bonds 13

Unbranched_Chain 3

Chiral_Centers 3

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 9.02

logP 8.2234

PSA 29.46

MR 129.339

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -166.16032

PM7_Total_Energy_ev -4530.39858

PM7_Electronic_Energy_ev -45411.75978

PM7_Dipole_Debye 2.90037

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.295

PM7_LUMO_Energy_ev 0.191

PM7_COSMO_Area_square_ang 456.41

PM7_COSMO_Volue_cubic_ang 593.91

PM7_Electron_Affinity_ev -0.191

PM7_Ionization_Energy_ev 8.295

PM7_Energy_Gap_ev 8.486

PM7_Global_Hardness_ev 4.243

PM7_Global_Softness_ev 0.23568230025925052

PM7_Chemical_Potential_ev -4.052

PM7_Electronigativity_ev 4.052

PM7_Back_Donation_Energy_ev -1.06075

PM7_Electrophilicity_ev 1.9347989629978788

OPENEYE_Name (2~{R})-2,8-dimethyl-2-[(4~{R},8~{R})-4,8,12-trimethyltridecyl]chroman-6-ol

SMILES c1c2c(c(cc1O)C)OC(CC2)(C)CCCC(C)CCCC(C)CCCC(C)C

Canonical_SMILES C[C@@H](CCC[C@]1(C)CCc2c(O1)c(C)cc(c2)O)CCC[C@@H](CCCC(C)C)C

InChI 1/C27H46O2/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/h18-22,28H,7-17H2,1-6H3

InChI_3D 1S/C27H46O2/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/h18-22,28H,7-17H2,1-6H3/t21-,22-,27-/m1/s1

AuxInfo 1/0/N:12,13,15,14,10,11,18,19,17,21,22,24,23,20,7,16,8,2,1,25,27,26,4,3,6,5,9,29,28/E:(1,2)/rA:75cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s3d4;s1d2;s3;s7;s8;s4;s9;;;;;s9;s16;;;s17;s18;s18;s19;s19;s12s13s21;s14s20s23;s15s22s24;s5s9;s6;s1;s2;s7;s7;s8;s8;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s27;s29;/rC:.868,-.4978,0;0,1.0057,0;1.736,-.0012,0;.868,1.5138,0;1.7374,1.0057,0;;2.6026,-.5032,0;3.4761,-.0036,0;3.4774,1.0034,0;.8676,2.5138,0;5.2002,.6961,0;7.8616,10.0466,0;9.1449,10.6408,0;3.9168,5.103,0;7.0776,5.0082,0;3.8219,1.9422,0;4.1665,2.8809,0;8.1113,7.8245,0;5.5446,6.636,0;4.511,3.8197,0;8.4558,8.7633,0;7.7667,6.8857,0;5.2001,5.6973,0;6.4834,6.2915,0;8.8003,9.702,0;4.8556,4.7585,0;7.4222,5.947,0;2.6052,1.5109,0;-.8653,-.5013,0;.8677,-.9978,0;-.4338,1.2544,0;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;5.288,1.1883,0;5.1124,.2039,0;5.6924,.6083,0;7.6893,9.5772,0;8.0338,10.516,0;7.3922,10.2189,0;8.6755,10.8131,0;9.3171,11.1102,0;9.6143,10.4685,0;4.0891,5.5724,0;3.7445,4.6336,0;3.4474,5.2753,0;6.6083,5.1805,0;7.547,4.8359,0;6.9054,4.5388,0;4.2913,1.7699,0;3.3526,2.1144,0;4.6359,2.7087,0;3.6971,3.0532,0;8.5806,7.6522,0;7.6419,7.9968,0;5.7169,7.1054,0;5.0752,6.8083,0;4.9804,3.6474,0;4.0416,3.992,0;7.9864,8.9355,0;8.9252,8.591,0;7.2973,7.058,0;8.2361,6.7135,0;4.7307,5.8695,0;5.6695,5.525,0;6.3111,5.8221,0;6.6557,6.7609,0;9.2697,9.5298,0;5.3249,4.5862,0;7.8916,5.7747,0;-.8646,-1.0013,0;

Duplicates ChEBI47772

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000047750-0000047999/ChEBI47772.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000047750-0000047999/ChEBI47772.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000047750-0000047999/ChEBI47772.sdf

Formula	C₂₇H₄₆O₂
MW	402.66
InChIKey	GZIFEOYASATJEH-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	75
Number_Heavy_Atoms	29
Number_Rings	2
Number_Bonds	76
Rotat_Bonds	13
Unbranched_Chain	3
Chiral_Centers	3
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	9.02
logP	8.2234
PSA	29.46
MR	129.339
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-166.16032
PM7_Total_Energy_ev	-4530.39858
PM7_Electronic_Energy_ev	-45411.75978
PM7_Dipole_Debye	2.90037
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.295
PM7_LUMO_Energy_ev	0.191
PM7_COSMO_Area_square_ang	456.41
PM7_COSMO_Volue_cubic_ang	593.91
PM7_Electron_Affinity_ev	-0.191
PM7_Ionization_Energy_ev	8.295
PM7_Energy_Gap_ev	8.486
PM7_Global_Hardness_ev	4.243
PM7_Global_Softness_ev	0.23568230025925052
PM7_Chemical_Potential_ev	-4.052
PM7_Electronigativity_ev	4.052
PM7_Back_Donation_Energy_ev	-1.06075
PM7_Electrophilicity_ev	1.9347989629978788
OPENEYE_Name	(2~{R})-2,8-dimethyl-2-[(4~{R},8~{R})-4,8,12-trimethyltridecyl]chroman-6-ol
SMILES	c1c2c(c(cc1O)C)OC(CC2)(C)CCCC(C)CCCC(C)CCCC(C)C
Canonical_SMILES	C[C@@H](CCC[C@]1(C)CCc2c(O1)c(C)cc(c2)O)CCC[C@@H](CCCC(C)C)C
InChI	1/C27H46O2/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/h18-22,28H,7-17H2,1-6H3
InChI_3D	1S/C27H46O2/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/h18-22,28H,7-17H2,1-6H3/t21-,22-,27-/m1/s1
AuxInfo	1/0/N:12,13,15,14,10,11,18,19,17,21,22,24,23,20,7,16,8,2,1,25,27,26,4,3,6,5,9,29,28/E:(1,2)/rA:75cCCCCCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s3d4;s1d2;s3;s7;s8;s4;s9;;;;;s9;s16;;;s17;s18;s18;s19;s19;s12s13s21;s14s20s23;s15s22s24;s5s9;s6;s1;s2;s7;s7;s8;s8;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s26;s27;s29;/rC:.868,-.4978,0;0,1.0057,0;1.736,-.0012,0;.868,1.5138,0;1.7374,1.0057,0;;2.6026,-.5032,0;3.4761,-.0036,0;3.4774,1.0034,0;.8676,2.5138,0;5.2002,.6961,0;7.8616,10.0466,0;9.1449,10.6408,0;3.9168,5.103,0;7.0776,5.0082,0;3.8219,1.9422,0;4.1665,2.8809,0;8.1113,7.8245,0;5.5446,6.636,0;4.511,3.8197,0;8.4558,8.7633,0;7.7667,6.8857,0;5.2001,5.6973,0;6.4834,6.2915,0;8.8003,9.702,0;4.8556,4.7585,0;7.4222,5.947,0;2.6052,1.5109,0;-.8653,-.5013,0;.8677,-.9978,0;-.4338,1.2544,0;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;5.288,1.1883,0;5.1124,.2039,0;5.6924,.6083,0;7.6893,9.5772,0;8.0338,10.516,0;7.3922,10.2189,0;8.6755,10.8131,0;9.3171,11.1102,0;9.6143,10.4685,0;4.0891,5.5724,0;3.7445,4.6336,0;3.4474,5.2753,0;6.6083,5.1805,0;7.547,4.8359,0;6.9054,4.5388,0;4.2913,1.7699,0;3.3526,2.1144,0;4.6359,2.7087,0;3.6971,3.0532,0;8.5806,7.6522,0;7.6419,7.9968,0;5.7169,7.1054,0;5.0752,6.8083,0;4.9804,3.6474,0;4.0416,3.992,0;7.9864,8.9355,0;8.9252,8.591,0;7.2973,7.058,0;8.2361,6.7135,0;4.7307,5.8695,0;5.6695,5.525,0;6.3111,5.8221,0;6.6557,6.7609,0;9.2697,9.5298,0;5.3249,4.5862,0;7.8916,5.7747,0;-.8646,-1.0013,0;
Duplicates	ChEBI47772
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000047750-0000047999/ChEBI47772.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000047750-0000047999/ChEBI47772.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000047750-0000047999/ChEBI47772.sdf