CompChem-Database: compound details

CompChem-Database: details for selected entry

DB14094 (11809)

Formula C₂₉H₅₀O₃

MW 446.71

InChIKey LTVDFSLWFKLJDQ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 82

Number_Heavy_Atoms 32

Number_Rings 1

Number_Bonds 82

Rotat_Bonds 16

Unbranched_Chain 3

Chiral_Centers 3

ONatoms 3

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 7.78

logP 7.7614

PSA 54.37

MR 140.055

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -210.86521

PM7_Total_Energy_ev -5125.06683

PM7_Electronic_Energy_ev -56006.43182

PM7_Dipole_Debye 1.97574

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.152

PM7_LUMO_Energy_ev -1.631

PM7_COSMO_Area_square_ang 461.34

PM7_COSMO_Volue_cubic_ang 655.77

PM7_Electron_Affinity_ev 1.631

PM7_Ionization_Energy_ev 10.152

PM7_Energy_Gap_ev 8.521

PM7_Global_Hardness_ev 4.2605

PM7_Global_Softness_ev 0.23471423541837813

PM7_Chemical_Potential_ev -5.8915

PM7_Electronigativity_ev 5.8915

PM7_Back_Donation_Energy_ev -1.065125

PM7_Electrophilicity_ev 4.073438827602394

OPENEYE_Name 2-[(3~{R},7~{R},11~{R})-3-hydroxy-3,7,11,15-tetramethyl-hexadecyl]-3,5,6-trimethyl-1,4-benzoquinone

SMILES C1(=C(C(=O)C(=C(C1=O)C)CCC(C)(CCCC(C)CCCC(C)CCCC(C)C)O)C)C

Canonical_SMILES C[C@H](CCC[C@@H](CCCC(C)C)C)CCC[C@](CCC1=C(C)C(=O)C(=C(C1=O)C)C)(O)C

InChI 1/C29H50O3/c1-20(2)12-9-13-21(3)14-10-15-22(4)16-11-18-29(8,32)19-17-26-25(7)27(30)23(5)24(6)28(26)31/h20-22,32H,9-19H2,1-8H3

InChI_3D 1S/C29H50O3/c1-20(2)12-9-13-21(3)14-10-15-22(4)16-11-18-29(8,32)19-17-26-25(7)27(30)23(5)24(6)28(26)31/h20-22,32H,9-19H2,1-8H3/t21-,22-,29-/m1/s1

AuxInfo 1/0/N:10,11,12,13,7,8,9,14,17,18,19,20,21,22,23,24,15,25,16,26,27,28,1,2,3,4,5,6,29,30,31,32/E:(1,2)/rA:82cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1s3;s2s4;s1;s2;s3;;;;;;s4;s15;;;;s17;s17;s18;s18;s19;s19;s10s11s20;s12s21s22;s13s23s24;s14s16s25;d5;d6;s29;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s28;s32;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;;0,2.0104,0;-1.7328,-.0038,0;-2.3856,2.3732,0;1.7328,-.0038,0;14.3774,8.0968,0;14.7474,9.4618,0;9.9125,7.8421,0;6.4425,5.8523,0;3.9674,2.1275,0;1.735,2.0001,0;2.6025,2.4976,0;12.145,7.9695,0;8.675,5.9797,0;5.205,3.9899,0;13.0125,8.4669,0;11.2775,7.472,0;9.5425,6.4771,0;7.8075,5.4822,0;6.0725,4.4874,0;4.3375,3.4925,0;13.88,8.9643,0;10.41,6.9746,0;6.94,4.9848,0;3.47,2.995,0;0,-1,0;0,3.0104,0;2.9725,3.8625,0;-1.4822,-.4364,0;-2.1654,-.2544,0;-1.9834,.4289,0;-2.6343,1.9395,0;-2.1369,2.807,0;-2.8194,2.6219,0;1.9834,.4289,0;1.4822,-.4364,0;2.1654,-.2544,0;13.9436,7.8481,0;14.8111,8.3456,0;14.6261,7.6631,0;14.9962,9.028,0;14.4987,9.8955,0;15.1812,9.7105,0;9.4788,7.5933,0;10.3463,8.0908,0;9.6638,8.2758,0;6.0088,5.6036,0;6.8763,6.101,0;6.1938,6.286,0;4.4012,2.3763,0;3.5337,1.8788,0;4.2162,1.6938,0;1.4863,2.4339,0;1.9837,1.5664,0;2.8512,2.0638,0;2.3538,2.9313,0;12.3937,7.5357,0;11.8962,8.4032,0;8.9237,5.5459,0;8.4263,6.4134,0;5.4537,3.5562,0;4.9563,4.4237,0;13.2612,8.0332,0;12.7637,8.9006,0;11.5262,7.0383,0;11.0287,7.9058,0;9.7912,6.0434,0;9.2937,6.9109,0;8.0562,5.0485,0;7.5588,5.916,0;5.8238,4.9211,0;6.3212,4.0536,0;4.5862,3.0587,0;4.0888,3.9262,0;13.6312,9.3981,0;10.6587,6.5408,0;7.1887,4.5511,0;2.4726,3.864,0;

Duplicates DB14094

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14094.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14094.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14094.sdf

Formula	C₂₉H₅₀O₃
MW	446.71
InChIKey	LTVDFSLWFKLJDQ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	82
Number_Heavy_Atoms	32
Number_Rings	1
Number_Bonds	82
Rotat_Bonds	16
Unbranched_Chain	3
Chiral_Centers	3
ONatoms	3
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	7.78
logP	7.7614
PSA	54.37
MR	140.055
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-210.86521
PM7_Total_Energy_ev	-5125.06683
PM7_Electronic_Energy_ev	-56006.43182
PM7_Dipole_Debye	1.97574
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.152
PM7_LUMO_Energy_ev	-1.631
PM7_COSMO_Area_square_ang	461.34
PM7_COSMO_Volue_cubic_ang	655.77
PM7_Electron_Affinity_ev	1.631
PM7_Ionization_Energy_ev	10.152
PM7_Energy_Gap_ev	8.521
PM7_Global_Hardness_ev	4.2605
PM7_Global_Softness_ev	0.23471423541837813
PM7_Chemical_Potential_ev	-5.8915
PM7_Electronigativity_ev	5.8915
PM7_Back_Donation_Energy_ev	-1.065125
PM7_Electrophilicity_ev	4.073438827602394
OPENEYE_Name	2-[(3~{R},7~{R},11~{R})-3-hydroxy-3,7,11,15-tetramethyl-hexadecyl]-3,5,6-trimethyl-1,4-benzoquinone
SMILES	C1(=C(C(=O)C(=C(C1=O)C)CCC(C)(CCCC(C)CCCC(C)CCCC(C)C)O)C)C
Canonical_SMILES	C[C@H](CCC[C@@H](CCCC(C)C)C)CCC[C@](CCC1=C(C)C(=O)C(=C(C1=O)C)C)(O)C
InChI	1/C29H50O3/c1-20(2)12-9-13-21(3)14-10-15-22(4)16-11-18-29(8,32)19-17-26-25(7)27(30)23(5)24(6)28(26)31/h20-22,32H,9-19H2,1-8H3
InChI_3D	1S/C29H50O3/c1-20(2)12-9-13-21(3)14-10-15-22(4)16-11-18-29(8,32)19-17-26-25(7)27(30)23(5)24(6)28(26)31/h20-22,32H,9-19H2,1-8H3/t21-,22-,29-/m1/s1
AuxInfo	1/0/N:10,11,12,13,7,8,9,14,17,18,19,20,21,22,23,24,15,25,16,26,27,28,1,2,3,4,5,6,29,30,31,32/E:(1,2)/rA:82cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1s3;s2s4;s1;s2;s3;;;;;;s4;s15;;;;s17;s17;s18;s18;s19;s19;s10s11s20;s12s21s22;s13s23s24;s14s16s25;d5;d6;s29;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s27;s28;s32;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,.4975,0;.8675,1.5027,0;;0,2.0104,0;-1.7328,-.0038,0;-2.3856,2.3732,0;1.7328,-.0038,0;14.3774,8.0968,0;14.7474,9.4618,0;9.9125,7.8421,0;6.4425,5.8523,0;3.9674,2.1275,0;1.735,2.0001,0;2.6025,2.4976,0;12.145,7.9695,0;8.675,5.9797,0;5.205,3.9899,0;13.0125,8.4669,0;11.2775,7.472,0;9.5425,6.4771,0;7.8075,5.4822,0;6.0725,4.4874,0;4.3375,3.4925,0;13.88,8.9643,0;10.41,6.9746,0;6.94,4.9848,0;3.47,2.995,0;0,-1,0;0,3.0104,0;2.9725,3.8625,0;-1.4822,-.4364,0;-2.1654,-.2544,0;-1.9834,.4289,0;-2.6343,1.9395,0;-2.1369,2.807,0;-2.8194,2.6219,0;1.9834,.4289,0;1.4822,-.4364,0;2.1654,-.2544,0;13.9436,7.8481,0;14.8111,8.3456,0;14.6261,7.6631,0;14.9962,9.028,0;14.4987,9.8955,0;15.1812,9.7105,0;9.4788,7.5933,0;10.3463,8.0908,0;9.6638,8.2758,0;6.0088,5.6036,0;6.8763,6.101,0;6.1938,6.286,0;4.4012,2.3763,0;3.5337,1.8788,0;4.2162,1.6938,0;1.4863,2.4339,0;1.9837,1.5664,0;2.8512,2.0638,0;2.3538,2.9313,0;12.3937,7.5357,0;11.8962,8.4032,0;8.9237,5.5459,0;8.4263,6.4134,0;5.4537,3.5562,0;4.9563,4.4237,0;13.2612,8.0332,0;12.7637,8.9006,0;11.5262,7.0383,0;11.0287,7.9058,0;9.7912,6.0434,0;9.2937,6.9109,0;8.0562,5.0485,0;7.5588,5.916,0;5.8238,4.9211,0;6.3212,4.0536,0;4.5862,3.0587,0;4.0888,3.9262,0;13.6312,9.3981,0;10.6587,6.5408,0;7.1887,4.5511,0;2.4726,3.864,0;
Duplicates	DB14094
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14094.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14094.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000014000-0000014249/DB14094.sdf