CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03232 (3503)

Formula C₄₆H₇₀O

MW 639.06

InChIKey VUNQJPPPTJIREN-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 117

Number_Heavy_Atoms 47

Number_Rings 1

Number_Bonds 117

Rotat_Bonds 24

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 1

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 2

XLogP3 0

XLogP 9.05

logP 14.9864

PSA 20.23

MR 217.112

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -73.54526

PM7_Total_Energy_ev -6890.68694

PM7_Electronic_Energy_ev -92840.01528

PM7_Dipole_Debye 1.45025

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.884

PM7_LUMO_Energy_ev 0.215

PM7_COSMO_Area_square_ang 642.01

PM7_COSMO_Volue_cubic_ang 1018.42

PM7_Electron_Affinity_ev -0.215

PM7_Ionization_Energy_ev 8.884

PM7_Energy_Gap_ev 9.099

PM7_Global_Hardness_ev 4.5495

PM7_Global_Softness_ev 0.21980437410704473

PM7_Chemical_Potential_ev -4.3345

PM7_Electronigativity_ev 4.3345

PM7_Back_Donation_Energy_ev -1.137375

PM7_Electrophilicity_ev 2.064830228596549

OPENEYE_Name 2-[(2~{E},6~{E},10~{E},14~{E},18~{E},22~{E},26~{E})-3,7,11,15,19,23,27,31-octamethyldotriaconta-2,6,10,14,18,22,26,30-octaenyl]phenol

SMILES c1ccc(c(c1)CC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C)O

Canonical_SMILES C/C(=CCC/C(=C/CC/C(=C/CC/C(=C/Cc1ccccc1O)/C)/C)/C)/CC/C=C(/CC/C=C(/CC/C=C(/CCC=C(C)C)C)C)C

InChI 1/C46H70O/c1-37(2)19-12-20-38(3)21-13-22-39(4)23-14-24-40(5)25-15-26-41(6)27-16-28-42(7)29-17-30-43(8)31-18-32-44(9)35-36-45-33-10-11-34-46(45)47/h10-11,19,21,23,25,27,29,31,33-35,47H,12-18,20,22,24,26,28,30,32,36H2,1-9H3

InChI_3D 1S/C46H70O/c1-37(2)19-12-20-38(3)21-13-22-39(4)23-14-24-40(5)25-15-26-41(6)27-16-28-42(7)29-17-30-43(8)31-18-32-44(9)35-36-45-33-10-11-34-46(45)47/h10-11,19,21,23,25,27,29,31,33-35,47H,12-18,20,22,24,26,28,30,32,36H2,1-9H3/b38-21+,39-23+,40-25+,41-27+,42-29+,43-31+,44-35+

AuxInfo 1/0/N:24,25,27,29,31,30,28,26,23,1,2,33,35,37,39,38,36,34,8,41,10,43,12,45,14,46,13,44,11,42,9,40,3,4,7,32,16,18,20,22,21,19,17,15,5,6,47/E:(1,2)/rA:117nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;;;;w7;d8;w9;w10;w11;w12;w13;w14;s15;s16;s16;s17;s18;s19;s20;s21;s22;s5s7;s8;s9;s10;s11;s12;s13;s14;s15s34;s18s33;s17s36;s20s35;s19s38;s22s37;s21s39;s6;s1;s2;s3;s4;s7;s8;s9;s10;s11;s12;s13;s14;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;s41;s41;s42;s42;s43;s43;s44;s44;s45;s45;s46;s46;s47;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;2.6025,2.4976,0;6.818,21.2077,0;5.2079,4.9899,0;7.8077,17.7406,0;8.675,5.9797,0;8.7975,14.2736,0;10.7771,7.3395,0;9.7873,10.8065,0;2.6054,3.4976,0;7.3205,22.0722,0;6.0725,4.4874,0;8.3103,18.6052,0;9.5395,5.4771,0;9.3001,15.1381,0;11.2796,8.2041,0;10.2898,11.6711,0;1.7409,4.0001,0;6.8231,22.9397,0;8.3205,22.0693,0;6.0695,3.4874,0;9.3103,18.6022,0;9.5366,4.4771,0;10.3001,15.1352,0;12.2796,8.2011,0;11.2898,11.6681,0;1.735,2.0001,0;7.3154,20.3402,0;4.3404,4.4925,0;8.3052,16.8731,0;7.8075,5.4822,0;9.295,13.4061,0;11.2745,6.472,0;10.2847,9.9391,0;3.4729,3.995,0;7.8128,19.4727,0;6.94,4.9848,0;8.8026,16.0056,0;10.407,5.9746,0;9.7924,12.5386,0;10.7822,9.0716,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;3.0348,2.2463,0;6.318,21.2091,0;5.2094,5.4899,0;7.3077,17.7421,0;8.6764,6.4797,0;8.2975,14.2751,0;10.2771,7.341,0;9.2873,10.808,0;1.4896,3.5679,0;1.9922,4.4324,0;1.3086,4.2514,0;6.3893,22.691,0;7.2568,23.1884,0;6.5743,23.3734,0;8.322,22.5693,0;8.319,21.5693,0;8.8205,22.0678,0;5.5695,3.4888,0;6.5695,3.4859,0;6.0681,2.9874,0;9.3088,18.1022,0;9.3118,19.1022,0;9.8103,18.6007,0;9.0366,4.4786,0;10.0366,4.4757,0;9.5351,3.9771,0;10.2986,14.6352,0;10.3015,15.6352,0;10.8001,15.1337,0;12.2811,8.7011,0;12.2781,7.7011,0;12.7796,8.1996,0;11.2884,11.1681,0;11.2913,12.1681,0;11.7898,11.6667,0;1.4863,2.4339,0;1.9837,1.5664,0;6.8817,20.0914,0;7.7492,20.5889,0;4.5892,4.0587,0;4.0917,4.9262,0;7.8714,16.6244,0;8.7389,17.1218,0;7.5588,5.916,0;8.0562,5.0485,0;8.8612,13.1574,0;9.7287,13.6548,0;11.5232,6.0383,0;11.7083,6.7207,0;9.851,9.6903,0;10.7185,10.1878,0;3.2242,4.4288,0;3.7217,3.5613,0;8.2466,19.7214,0;7.3791,19.2239,0;7.1887,4.5511,0;6.6913,5.4185,0;9.2364,16.2544,0;8.3689,15.7569,0;10.6557,5.5408,0;10.1583,6.4083,0;10.2261,12.7873,0;9.3587,12.2899,0;11.2159,9.3203,0;10.3484,8.8228,0;-.433,3.2604,0;

Duplicates DB03232

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03232.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03232.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03232.sdf

Formula	C₄₆H₇₀O
MW	639.06
InChIKey	VUNQJPPPTJIREN-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	117
Number_Heavy_Atoms	47
Number_Rings	1
Number_Bonds	117
Rotat_Bonds	24
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	1
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	2
XLogP3	0
XLogP	9.05
logP	14.9864
PSA	20.23
MR	217.112
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-73.54526
PM7_Total_Energy_ev	-6890.68694
PM7_Electronic_Energy_ev	-92840.01528
PM7_Dipole_Debye	1.45025
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.884
PM7_LUMO_Energy_ev	0.215
PM7_COSMO_Area_square_ang	642.01
PM7_COSMO_Volue_cubic_ang	1018.42
PM7_Electron_Affinity_ev	-0.215
PM7_Ionization_Energy_ev	8.884
PM7_Energy_Gap_ev	9.099
PM7_Global_Hardness_ev	4.5495
PM7_Global_Softness_ev	0.21980437410704473
PM7_Chemical_Potential_ev	-4.3345
PM7_Electronigativity_ev	4.3345
PM7_Back_Donation_Energy_ev	-1.137375
PM7_Electrophilicity_ev	2.064830228596549
OPENEYE_Name	2-[(2~{E},6~{E},10~{E},14~{E},18~{E},22~{E},26~{E})-3,7,11,15,19,23,27,31-octamethyldotriaconta-2,6,10,14,18,22,26,30-octaenyl]phenol
SMILES	c1ccc(c(c1)CC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C)O
Canonical_SMILES	C/C(=CCC/C(=C/CC/C(=C/CC/C(=C/Cc1ccccc1O)/C)/C)/C)/CC/C=C(/CC/C=C(/CC/C=C(/CCC=C(C)C)C)C)C
InChI	1/C46H70O/c1-37(2)19-12-20-38(3)21-13-22-39(4)23-14-24-40(5)25-15-26-41(6)27-16-28-42(7)29-17-30-43(8)31-18-32-44(9)35-36-45-33-10-11-34-46(45)47/h10-11,19,21,23,25,27,29,31,33-35,47H,12-18,20,22,24,26,28,30,32,36H2,1-9H3
InChI_3D	1S/C46H70O/c1-37(2)19-12-20-38(3)21-13-22-39(4)23-14-24-40(5)25-15-26-41(6)27-16-28-42(7)29-17-30-43(8)31-18-32-44(9)35-36-45-33-10-11-34-46(45)47/h10-11,19,21,23,25,27,29,31,33-35,47H,12-18,20,22,24,26,28,30,32,36H2,1-9H3/b38-21+,39-23+,40-25+,41-27+,42-29+,43-31+,44-35+
AuxInfo	1/0/N:24,25,27,29,31,30,28,26,23,1,2,33,35,37,39,38,36,34,8,41,10,43,12,45,14,46,13,44,11,42,9,40,3,4,7,32,16,18,20,22,21,19,17,15,5,6,47/E:(1,2)/rA:117nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;;;;w7;d8;w9;w10;w11;w12;w13;w14;s15;s16;s16;s17;s18;s19;s20;s21;s22;s5s7;s8;s9;s10;s11;s12;s13;s14;s15s34;s18s33;s17s36;s20s35;s19s38;s22s37;s21s39;s6;s1;s2;s3;s4;s7;s8;s9;s10;s11;s12;s13;s14;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;s41;s41;s42;s42;s43;s43;s44;s44;s45;s45;s46;s46;s47;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;2.6025,2.4976,0;6.818,21.2077,0;5.2079,4.9899,0;7.8077,17.7406,0;8.675,5.9797,0;8.7975,14.2736,0;10.7771,7.3395,0;9.7873,10.8065,0;2.6054,3.4976,0;7.3205,22.0722,0;6.0725,4.4874,0;8.3103,18.6052,0;9.5395,5.4771,0;9.3001,15.1381,0;11.2796,8.2041,0;10.2898,11.6711,0;1.7409,4.0001,0;6.8231,22.9397,0;8.3205,22.0693,0;6.0695,3.4874,0;9.3103,18.6022,0;9.5366,4.4771,0;10.3001,15.1352,0;12.2796,8.2011,0;11.2898,11.6681,0;1.735,2.0001,0;7.3154,20.3402,0;4.3404,4.4925,0;8.3052,16.8731,0;7.8075,5.4822,0;9.295,13.4061,0;11.2745,6.472,0;10.2847,9.9391,0;3.4729,3.995,0;7.8128,19.4727,0;6.94,4.9848,0;8.8026,16.0056,0;10.407,5.9746,0;9.7924,12.5386,0;10.7822,9.0716,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;3.0348,2.2463,0;6.318,21.2091,0;5.2094,5.4899,0;7.3077,17.7421,0;8.6764,6.4797,0;8.2975,14.2751,0;10.2771,7.341,0;9.2873,10.808,0;1.4896,3.5679,0;1.9922,4.4324,0;1.3086,4.2514,0;6.3893,22.691,0;7.2568,23.1884,0;6.5743,23.3734,0;8.322,22.5693,0;8.319,21.5693,0;8.8205,22.0678,0;5.5695,3.4888,0;6.5695,3.4859,0;6.0681,2.9874,0;9.3088,18.1022,0;9.3118,19.1022,0;9.8103,18.6007,0;9.0366,4.4786,0;10.0366,4.4757,0;9.5351,3.9771,0;10.2986,14.6352,0;10.3015,15.6352,0;10.8001,15.1337,0;12.2811,8.7011,0;12.2781,7.7011,0;12.7796,8.1996,0;11.2884,11.1681,0;11.2913,12.1681,0;11.7898,11.6667,0;1.4863,2.4339,0;1.9837,1.5664,0;6.8817,20.0914,0;7.7492,20.5889,0;4.5892,4.0587,0;4.0917,4.9262,0;7.8714,16.6244,0;8.7389,17.1218,0;7.5588,5.916,0;8.0562,5.0485,0;8.8612,13.1574,0;9.7287,13.6548,0;11.5232,6.0383,0;11.7083,6.7207,0;9.851,9.6903,0;10.7185,10.1878,0;3.2242,4.4288,0;3.7217,3.5613,0;8.2466,19.7214,0;7.3791,19.2239,0;7.1887,4.5511,0;6.6913,5.4185,0;9.2364,16.2544,0;8.3689,15.7569,0;10.6557,5.5408,0;10.1583,6.4083,0;10.2261,12.7873,0;9.3587,12.2899,0;11.2159,9.3203,0;10.3484,8.8228,0;-.433,3.2604,0;
Duplicates	DB03232
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03232.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03232.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003000-0000003249/DB03232.sdf