CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI47771 (13816)

Formula C₂₈H₄₈O₂

MW 416.69

InChIKey WGVKWNUPNGFDFJ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 78

Number_Heavy_Atoms 30

Number_Rings 2

Number_Bonds 79

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 9.32

logP 8.5318

PSA 29.46

MR 134.305

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -178.1032

PM7_Total_Energy_ev -4680.39044

PM7_Electronic_Energy_ev -50940.5641

PM7_Dipole_Debye 1.48813

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.197

PM7_LUMO_Energy_ev 0.241

PM7_COSMO_Area_square_ang 425.23

PM7_COSMO_Volue_cubic_ang 620.47

PM7_Electron_Affinity_ev -0.241

PM7_Ionization_Energy_ev 8.197

PM7_Energy_Gap_ev 8.438

PM7_Global_Hardness_ev 4.219

PM7_Global_Softness_ev 0.23702299123014933

PM7_Chemical_Potential_ev -3.978

PM7_Electronigativity_ev 3.978

PM7_Back_Donation_Energy_ev -1.05475

PM7_Electrophilicity_ev 1.875383266176819

OPENEYE_Name (2~{R})-2,5,8-trimethyl-2-[(4~{R},8~{R})-4,8,12-trimethyltridecyl]chroman-6-ol

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

Canonical_SMILES C[C@H](CCC[C@@H](CCCC(C)C)C)CCC[C@]1(C)CCc2c(O1)c(C)cc(c2C)O

InChI 1/C28H48O2/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/h19-22,29H,8-18H2,1-7H3

InChI_3D 1S/C28H48O2/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/h19-22,29H,8-18H2,1-7H3/t21-,22-,28-/m1/s1

AuxInfo 1/0/N:13,14,16,15,10,11,12,19,20,18,22,23,25,24,21,7,17,8,1,26,28,27,3,4,2,6,5,9,30,29/E:(1,2)/rA:78cCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;d2s3;s1d4;s2;s7;s8;s3;s4;s9;;;;;s9;s17;;;s18;s19;s19;s20;s20;s13s14s22;s15s21s24;s16s23s25;s5s9;s6;s1;s7;s7;s8;s8;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s28;s30;/rC:0,1.0057,0;1.736,-.0012,0;.868,1.5138,0;.868,-.4978,0;1.7374,1.0057,0;;2.6026,-.5032,0;3.4761,-.0036,0;3.4774,1.0034,0;.8676,2.5138,0;.8671,-2.2478,0;4.0803,2.6463,0;15.4665,-.1194,0;16.2754,-1.2795,0;7.2396,-.6835,0;11.5287,.583,0;4.4619,.8278,0;5.4463,.6522,0;13.322,-.7526,0;9.3842,-.0502,0;6.4308,.4766,0;14.3065,-.9282,0;12.3375,-.577,0;8.3997,.1254,0;10.3686,-.2258,0;15.2909,-1.1039,0;7.4152,.301,0;11.3531,-.4014,0;2.6052,1.5109,0;-.8653,-.5013,0;-.4338,1.2544,0;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;3.611,2.8185,0;4.5497,2.474,0;4.2526,3.1156,0;14.9743,-.0316,0;15.9588,-.2072,0;15.5543,.3728,0;16.3632,-.7872,0;16.1876,-1.7717,0;16.7676,-1.3673,0;7.7319,-.7713,0;6.7474,-.5957,0;7.1518,-1.1757,0;11.0365,.6708,0;12.0209,.4952,0;11.6165,1.0753,0;4.5497,1.32,0;4.3741,.3356,0;5.5341,1.1444,0;5.3585,.16,0;13.2342,-1.2449,0;13.4098,-.2604,0;9.472,.442,0;9.2964,-.5425,0;6.5186,.9688,0;6.343,-.0156,0;14.3943,-.436,0;14.2187,-1.4205,0;12.2497,-1.0693,0;12.4253,-.0848,0;8.3119,-.3669,0;8.4875,.6176,0;10.4564,.2664,0;10.2808,-.7181,0;15.2031,-1.5961,0;7.503,.7932,0;11.2653,-.8937,0;-.8646,-1.0013,0;

Duplicates ChEBI47771;ChEBI180962_s0;ChEBI182172_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000047750-0000047999/ChEBI47771.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000047750-0000047999/ChEBI47771.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000047750-0000047999/ChEBI47771.sdf

Formula	C₂₈H₄₈O₂
MW	416.69
InChIKey	WGVKWNUPNGFDFJ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	78
Number_Heavy_Atoms	30
Number_Rings	2
Number_Bonds	79
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	9.32
logP	8.5318
PSA	29.46
MR	134.305
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-178.1032
PM7_Total_Energy_ev	-4680.39044
PM7_Electronic_Energy_ev	-50940.5641
PM7_Dipole_Debye	1.48813
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.197
PM7_LUMO_Energy_ev	0.241
PM7_COSMO_Area_square_ang	425.23
PM7_COSMO_Volue_cubic_ang	620.47
PM7_Electron_Affinity_ev	-0.241
PM7_Ionization_Energy_ev	8.197
PM7_Energy_Gap_ev	8.438
PM7_Global_Hardness_ev	4.219
PM7_Global_Softness_ev	0.23702299123014933
PM7_Chemical_Potential_ev	-3.978
PM7_Electronigativity_ev	3.978
PM7_Back_Donation_Energy_ev	-1.05475
PM7_Electrophilicity_ev	1.875383266176819
OPENEYE_Name	(2~{R})-2,5,8-trimethyl-2-[(4~{R},8~{R})-4,8,12-trimethyltridecyl]chroman-6-ol
SMILES	c1c(c2c(c(c1O)C)CCC(O2)(C)CCCC(C)CCCC(C)CCCC(C)C)C
Canonical_SMILES	C[C@H](CCC[C@@H](CCCC(C)C)C)CCC[C@]1(C)CCc2c(O1)c(C)cc(c2C)O
InChI	1/C28H48O2/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/h19-22,29H,8-18H2,1-7H3
InChI_3D	1S/C28H48O2/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/h19-22,29H,8-18H2,1-7H3/t21-,22-,28-/m1/s1
AuxInfo	1/0/N:13,14,16,15,10,11,12,19,20,18,22,23,25,24,21,7,17,8,1,26,28,27,3,4,2,6,5,9,30,29/E:(1,2)/rA:78cCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;d2s3;s1d4;s2;s7;s8;s3;s4;s9;;;;;s9;s17;;;s18;s19;s19;s20;s20;s13s14s22;s15s21s24;s16s23s25;s5s9;s6;s1;s7;s7;s8;s8;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s28;s30;/rC:0,1.0057,0;1.736,-.0012,0;.868,1.5138,0;.868,-.4978,0;1.7374,1.0057,0;;2.6026,-.5032,0;3.4761,-.0036,0;3.4774,1.0034,0;.8676,2.5138,0;.8671,-2.2478,0;4.0803,2.6463,0;15.4665,-.1194,0;16.2754,-1.2795,0;7.2396,-.6835,0;11.5287,.583,0;4.4619,.8278,0;5.4463,.6522,0;13.322,-.7526,0;9.3842,-.0502,0;6.4308,.4766,0;14.3065,-.9282,0;12.3375,-.577,0;8.3997,.1254,0;10.3686,-.2258,0;15.2909,-1.1039,0;7.4152,.301,0;11.3531,-.4014,0;2.6052,1.5109,0;-.8653,-.5013,0;-.4338,1.2544,0;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;3.611,2.8185,0;4.5497,2.474,0;4.2526,3.1156,0;14.9743,-.0316,0;15.9588,-.2072,0;15.5543,.3728,0;16.3632,-.7872,0;16.1876,-1.7717,0;16.7676,-1.3673,0;7.7319,-.7713,0;6.7474,-.5957,0;7.1518,-1.1757,0;11.0365,.6708,0;12.0209,.4952,0;11.6165,1.0753,0;4.5497,1.32,0;4.3741,.3356,0;5.5341,1.1444,0;5.3585,.16,0;13.2342,-1.2449,0;13.4098,-.2604,0;9.472,.442,0;9.2964,-.5425,0;6.5186,.9688,0;6.343,-.0156,0;14.3943,-.436,0;14.2187,-1.4205,0;12.2497,-1.0693,0;12.4253,-.0848,0;8.3119,-.3669,0;8.4875,.6176,0;10.4564,.2664,0;10.2808,-.7181,0;15.2031,-1.5961,0;7.503,.7932,0;11.2653,-.8937,0;-.8646,-1.0013,0;
Duplicates	ChEBI47771;ChEBI180962_s0;ChEBI182172_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000047750-0000047999/ChEBI47771.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000047750-0000047999/ChEBI47771.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000047750-0000047999/ChEBI47771.sdf