CompChem-Database: compound details

CompChem-Database: details for selected entry

DB15394 (12434)

Formula C₂₈H₄₈O₂

MW 416.69

InChIKey QUEDXNHFTDJVIY-UHFFFAOYNA-N

Entry_Date 2023-09-01

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 -173.2976

PM7_Total_Energy_ev -4680.41834

PM7_Electronic_Energy_ev -48241.15245

PM7_Dipole_Debye 2.28985

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.187

PM7_LUMO_Energy_ev 0.266

PM7_COSMO_Area_square_ang 467.73

PM7_COSMO_Volue_cubic_ang 601.07

PM7_Electron_Affinity_ev -0.266

PM7_Ionization_Energy_ev 8.187

PM7_Energy_Gap_ev 8.453

PM7_Global_Hardness_ev 4.2265

PM7_Global_Softness_ev 0.2366023896841358

PM7_Chemical_Potential_ev -3.9605

PM7_Electronigativity_ev 3.9605

PM7_Back_Donation_Energy_ev -1.056625

PM7_Electrophilicity_ev 1.8556205193422453

OPENEYE_Name (2~{R})-2,7,8-trimethyl-2-[(4~{R},8~{R})-4,8,12-trimethyltridecyl]chroman-6-ol

SMILES c1c2c(c(c(c1O)C)C)OC(CC2)(C)CCCC(C)CCCC(C)CCCC(C)C

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

InChI 1/C28H48O2/c1-20(2)11-8-12-21(3)13-9-14-22(4)15-10-17-28(7)18-16-25-19-26(29)23(5)24(6)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)18-16-25-19-26(29)23(5)24(6)27(25)30-28/h19-22,29H,8-18H2,1-7H3/t21-,22-,28-/m1/s1

AuxInfo 1/0/N:13,14,16,15,11,10,12,19,20,18,22,23,25,24,21,7,17,8,1,26,28,27,4,3,2,6,5,9,30,29/E:(1,2)/rA:78cCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s2d3;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:.868,-.4978,0;1.736,-.0012,0;.868,1.5138,0;0,1.0057,0;1.7374,1.0057,0;;2.6026,-.5032,0;3.4761,-.0036,0;3.4774,1.0034,0;.8676,2.5138,0;-.8675,1.5031,0;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;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;-1.1162,1.0693,0;-.6188,1.9369,0;-1.3013,1.7518,0;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 DB15394

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15394.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15394.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15394.sdf

Formula	C₂₈H₄₈O₂
MW	416.69
InChIKey	QUEDXNHFTDJVIY-UHFFFAOYNA-N
Entry_Date	2023-09-01
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	-173.2976
PM7_Total_Energy_ev	-4680.41834
PM7_Electronic_Energy_ev	-48241.15245
PM7_Dipole_Debye	2.28985
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.187
PM7_LUMO_Energy_ev	0.266
PM7_COSMO_Area_square_ang	467.73
PM7_COSMO_Volue_cubic_ang	601.07
PM7_Electron_Affinity_ev	-0.266
PM7_Ionization_Energy_ev	8.187
PM7_Energy_Gap_ev	8.453
PM7_Global_Hardness_ev	4.2265
PM7_Global_Softness_ev	0.2366023896841358
PM7_Chemical_Potential_ev	-3.9605
PM7_Electronigativity_ev	3.9605
PM7_Back_Donation_Energy_ev	-1.056625
PM7_Electrophilicity_ev	1.8556205193422453
OPENEYE_Name	(2~{R})-2,7,8-trimethyl-2-[(4~{R},8~{R})-4,8,12-trimethyltridecyl]chroman-6-ol
SMILES	c1c2c(c(c(c1O)C)C)OC(CC2)(C)CCCC(C)CCCC(C)CCCC(C)C
Canonical_SMILES	C[C@H](CCC[C@@H](CCCC(C)C)C)CCC[C@]1(C)CCc2c(O1)c(C)c(c(c2)O)C
InChI	1/C28H48O2/c1-20(2)11-8-12-21(3)13-9-14-22(4)15-10-17-28(7)18-16-25-19-26(29)23(5)24(6)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)18-16-25-19-26(29)23(5)24(6)27(25)30-28/h19-22,29H,8-18H2,1-7H3/t21-,22-,28-/m1/s1
AuxInfo	1/0/N:13,14,16,15,11,10,12,19,20,18,22,23,25,24,21,7,17,8,1,26,28,27,4,3,2,6,5,9,30,29/E:(1,2)/rA:78cCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s2d3;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:.868,-.4978,0;1.736,-.0012,0;.868,1.5138,0;0,1.0057,0;1.7374,1.0057,0;;2.6026,-.5032,0;3.4761,-.0036,0;3.4774,1.0034,0;.8676,2.5138,0;-.8675,1.5031,0;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;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;-1.1162,1.0693,0;-.6188,1.9369,0;-1.3013,1.7518,0;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	DB15394
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15394.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15394.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15394.sdf