CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI1235 (301)

Formula C₄₇H₇₂O₂

MW 669.08

InChIKey MARGKPIMNMASKJ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 121

Number_Heavy_Atoms 49

Number_Rings 1

Number_Bonds 121

Rotat_Bonds 25

Unbranched_Chain 3

Chiral_Centers 0

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 2

XLogP3 0

XLogP 9.12

logP 14.995

PSA 29.46

MR 223.604

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -111.36244

PM7_Total_Energy_ev -7335.34401

PM7_Electronic_Energy_ev -102785.24718

PM7_Dipole_Debye 1.43263

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.542

PM7_LUMO_Energy_ev 0.278

PM7_COSMO_Area_square_ang 613.26

PM7_COSMO_Volue_cubic_ang 1047.69

PM7_Electron_Affinity_ev -0.278

PM7_Ionization_Energy_ev 8.542

PM7_Energy_Gap_ev 8.82

PM7_Global_Hardness_ev 4.41

PM7_Global_Softness_ev 0.22675736961451248

PM7_Chemical_Potential_ev -4.132

PM7_Electronigativity_ev 4.132

PM7_Back_Donation_Energy_ev -1.1025

PM7_Electrophilicity_ev 1.935762358276644

OPENEYE_Name 2-methoxy-6-[(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 c1cc(c(c(c1)OC)O)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

Canonical_SMILES COc1cccc(c1O)C/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CCC=C(C)C)C)C)C)C)C)C)C

InChI 1/C47H72O2/c1-37(2)19-11-20-38(3)21-12-22-39(4)23-13-24-40(5)25-14-26-41(6)27-15-28-42(7)29-16-30-43(8)31-17-32-44(9)35-36-45-33-18-34-46(49-10)47(45)48/h18-19,21,23,25,27,29,31,33-35,48H,11-17,20,22,24,26,28,30,32,36H2,1-10H3

InChI_3D 1S/C47H72O2/c1-37(2)19-11-20-38(3)21-12-22-39(4)23-13-24-40(5)25-14-26-41(6)27-15-28-42(7)29-16-30-43(8)31-17-32-44(9)35-36-45-33-18-34-46(49-10)47(45)48/h18-19,21,23,25,27,29,31,33-35,48H,11-17,20,22,24,26,28,30,32,36H2,1-10H3/b38-21+,39-23+,40-25+,41-27+,42-29+,43-31+,44-35+

AuxInfo 1/0/N:24,25,27,29,31,30,28,26,23,32,34,36,38,40,39,37,35,1,8,42,10,44,12,46,14,47,13,45,11,43,9,41,2,3,7,33,16,18,20,22,21,19,17,15,4,5,6,48,49/E:(1,2)/rA:121nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;;;;w7;d8;w9;w10;w11;w12;w13;w14;s15;s16;s16;s17;s18;s19;s20;s21;s22;;s4s7;s8;s9;s10;s11;s12;s13;s14;s15s35;s18s34;s17s37;s20s36;s19s39;s22s38;s21s40;s6;s5s32;s1;s2;s3;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;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;s47;s48;/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;-6.0695,3.4874,0;-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;-3.467,1.995,0;-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;-3.4641,.995,0;-8.3205,22.0693,0;-6.8231,22.9397,0;-5.2079,4.9899,0;-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;1.7379,3.0001,0;-1.735,2.0001,0;-7.3154,20.3402,0;-5.202,2.9899,0;-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;-4.3345,2.4925,0;-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;1.735,2.0001,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-2.604,2.9976,0;-6.318,21.2091,0;-6.5018,3.2361,0;-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;-2.9641,.9965,0;-3.9641,.9936,0;-3.4626,.495,0;-8.319,21.5693,0;-8.322,22.5693,0;-8.8205,22.0678,0;-7.2568,23.1884,0;-6.3893,22.691,0;-6.5743,23.3735,0;-5.4592,5.4222,0;-4.9567,4.5576,0;-4.7757,5.2412,0;-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;-12.2781,7.7011,0;-12.2811,8.7011,0;-12.7796,8.1996,0;-11.2884,11.1681,0;-11.2913,12.1681,0;-11.7898,11.6667,0;1.2379,3.0016,0;1.7394,3.5001,0;2.2379,2.9987,0;-1.4863,2.4339,0;-1.9837,1.5664,0;-6.8817,20.0914,0;-7.7492,20.5889,0;-4.9533,3.4237,0;-5.4508,2.5562,0;-7.8714,16.6244,0;-8.7389,17.1218,0;-8.0562,5.0485,0;-7.5588,5.916,0;-8.8612,13.1574,0;-9.7287,13.6548,0;-11.5232,6.0383,0;-11.7083,6.7207,0;-10.7185,10.1878,0;-9.851,9.6903,0;-4.5833,2.0587,0;-4.0858,2.9262,0;-8.2466,19.7214,0;-7.3791,19.2239,0;-6.6913,5.4185,0;-7.1887,4.5511,0;-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 ChEBI1235

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/ChEBI1235.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/ChEBI1235.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/ChEBI1235.sdf

Formula	C₄₇H₇₂O₂
MW	669.08
InChIKey	MARGKPIMNMASKJ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	121
Number_Heavy_Atoms	49
Number_Rings	1
Number_Bonds	121
Rotat_Bonds	25
Unbranched_Chain	3
Chiral_Centers	0
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	2
XLogP3	0
XLogP	9.12
logP	14.995
PSA	29.46
MR	223.604
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-111.36244
PM7_Total_Energy_ev	-7335.34401
PM7_Electronic_Energy_ev	-102785.24718
PM7_Dipole_Debye	1.43263
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.542
PM7_LUMO_Energy_ev	0.278
PM7_COSMO_Area_square_ang	613.26
PM7_COSMO_Volue_cubic_ang	1047.69
PM7_Electron_Affinity_ev	-0.278
PM7_Ionization_Energy_ev	8.542
PM7_Energy_Gap_ev	8.82
PM7_Global_Hardness_ev	4.41
PM7_Global_Softness_ev	0.22675736961451248
PM7_Chemical_Potential_ev	-4.132
PM7_Electronigativity_ev	4.132
PM7_Back_Donation_Energy_ev	-1.1025
PM7_Electrophilicity_ev	1.935762358276644
OPENEYE_Name	2-methoxy-6-[(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	c1cc(c(c(c1)OC)O)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
Canonical_SMILES	COc1cccc(c1O)C/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CCC=C(C)C)C)C)C)C)C)C)C
InChI	1/C47H72O2/c1-37(2)19-11-20-38(3)21-12-22-39(4)23-13-24-40(5)25-14-26-41(6)27-15-28-42(7)29-16-30-43(8)31-17-32-44(9)35-36-45-33-18-34-46(49-10)47(45)48/h18-19,21,23,25,27,29,31,33-35,48H,11-17,20,22,24,26,28,30,32,36H2,1-10H3
InChI_3D	1S/C47H72O2/c1-37(2)19-11-20-38(3)21-12-22-39(4)23-13-24-40(5)25-14-26-41(6)27-15-28-42(7)29-16-30-43(8)31-17-32-44(9)35-36-45-33-18-34-46(49-10)47(45)48/h18-19,21,23,25,27,29,31,33-35,48H,11-17,20,22,24,26,28,30,32,36H2,1-10H3/b38-21+,39-23+,40-25+,41-27+,42-29+,43-31+,44-35+
AuxInfo	1/0/N:24,25,27,29,31,30,28,26,23,32,34,36,38,40,39,37,35,1,8,42,10,44,12,46,14,47,13,45,11,43,9,41,2,3,7,33,16,18,20,22,21,19,17,15,4,5,6,48,49/E:(1,2)/rA:121nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;;;;;;;;w7;d8;w9;w10;w11;w12;w13;w14;s15;s16;s16;s17;s18;s19;s20;s21;s22;;s4s7;s8;s9;s10;s11;s12;s13;s14;s15s35;s18s34;s17s37;s20s36;s19s39;s22s38;s21s40;s6;s5s32;s1;s2;s3;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;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;s47;s48;/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;-6.0695,3.4874,0;-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;-3.467,1.995,0;-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;-3.4641,.995,0;-8.3205,22.0693,0;-6.8231,22.9397,0;-5.2079,4.9899,0;-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;1.7379,3.0001,0;-1.735,2.0001,0;-7.3154,20.3402,0;-5.202,2.9899,0;-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;-4.3345,2.4925,0;-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;1.735,2.0001,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-2.604,2.9976,0;-6.318,21.2091,0;-6.5018,3.2361,0;-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;-2.9641,.9965,0;-3.9641,.9936,0;-3.4626,.495,0;-8.319,21.5693,0;-8.322,22.5693,0;-8.8205,22.0678,0;-7.2568,23.1884,0;-6.3893,22.691,0;-6.5743,23.3735,0;-5.4592,5.4222,0;-4.9567,4.5576,0;-4.7757,5.2412,0;-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;-12.2781,7.7011,0;-12.2811,8.7011,0;-12.7796,8.1996,0;-11.2884,11.1681,0;-11.2913,12.1681,0;-11.7898,11.6667,0;1.2379,3.0016,0;1.7394,3.5001,0;2.2379,2.9987,0;-1.4863,2.4339,0;-1.9837,1.5664,0;-6.8817,20.0914,0;-7.7492,20.5889,0;-4.9533,3.4237,0;-5.4508,2.5562,0;-7.8714,16.6244,0;-8.7389,17.1218,0;-8.0562,5.0485,0;-7.5588,5.916,0;-8.8612,13.1574,0;-9.7287,13.6548,0;-11.5232,6.0383,0;-11.7083,6.7207,0;-10.7185,10.1878,0;-9.851,9.6903,0;-4.5833,2.0587,0;-4.0858,2.9262,0;-8.2466,19.7214,0;-7.3791,19.2239,0;-6.6913,5.4185,0;-7.1887,4.5511,0;-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	ChEBI1235
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/ChEBI1235.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/ChEBI1235.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/ChEBI1235.sdf