CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI1233 (300)

Formula C₄₆H₇₀O₂

MW 655.06

InChIKey YNPGYMZVNLIZLD-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 118

Number_Heavy_Atoms 48

Number_Rings 1

Number_Bonds 118

Rotat_Bonds 25

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 2

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 2

XLogP3 0

XLogP 8.38

logP 14.692

PSA 40.46

MR 219.135

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -110.13952

PM7_Total_Energy_ev -7185.76492

PM7_Electronic_Energy_ev -96416.93899

PM7_Dipole_Debye 3.25943

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.767

PM7_LUMO_Energy_ev 0.071

PM7_COSMO_Area_square_ang 628.49

PM7_COSMO_Volue_cubic_ang 1011.77

PM7_Electron_Affinity_ev -0.071

PM7_Ionization_Energy_ev 8.767

PM7_Energy_Gap_ev 8.838

PM7_Global_Hardness_ev 4.419

PM7_Global_Softness_ev 0.22629554197782303

PM7_Chemical_Potential_ev -4.348

PM7_Electronigativity_ev 4.348

PM7_Back_Donation_Energy_ev -1.10475

PM7_Electrophilicity_ev 2.139070377913555

OPENEYE_Name 3-[(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]benzene-1,2-diol

SMILES c1cc(c(c(c1)O)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 C/C(=CCC/C(=C/CC/C(=C/CC/C(=C/Cc1cccc(c1O)O)/C)/C)/C)/CC/C=C(/CC/C=C(/CC/C=C(/CCC=C(C)C)C)C)C

InChI 1/C46H70O2/c1-36(2)18-10-19-37(3)20-11-21-38(4)22-12-23-39(5)24-13-25-40(6)26-14-27-41(7)28-15-29-42(8)30-16-31-43(9)34-35-44-32-17-33-45(47)46(44)48/h17-18,20,22,24,26,28,30,32-34,47-48H,10-16,19,21,23,25,27,29,31,35H2,1-9H3

InChI_3D 1S/C46H70O2/c1-36(2)18-10-19-37(3)20-11-21-38(4)22-12-23-39(5)24-13-25-40(6)26-14-27-41(7)28-15-29-42(8)30-16-31-43(9)34-35-44-32-17-33-45(47)46(44)48/h17-18,20,22,24,26,28,30,32-34,47-48H,10-16,19,21,23,25,27,29,31,35H2,1-9H3/b37-20+,38-22+,39-24+,40-26+,41-28+,42-30+,43-34+

AuxInfo 1/0/N:24,25,27,29,31,30,28,26,23,33,35,37,39,38,36,34,1,8,41,10,43,12,45,14,46,13,44,11,42,9,40,2,3,7,32,16,18,20,22,21,19,17,15,4,5,6,47,48/E:(1,2)/rA:118nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s15s34;s18s33;s17s36;s20s35;s19s38;s22s37;s21s39;s5;s6;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;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;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;-1.735,2.0001,0;-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;1.735,2.0001,0;0,3.0104,0;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;-1.4863,2.4339,0;-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;2.1673,1.7489,0;-.433,3.2604,0;

Duplicates ChEBI1233

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/ChEBI1233.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/ChEBI1233.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/ChEBI1233.sdf

Formula	C₄₆H₇₀O₂
MW	655.06
InChIKey	YNPGYMZVNLIZLD-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	118
Number_Heavy_Atoms	48
Number_Rings	1
Number_Bonds	118
Rotat_Bonds	25
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	2
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	2
XLogP3	0
XLogP	8.38
logP	14.692
PSA	40.46
MR	219.135
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-110.13952
PM7_Total_Energy_ev	-7185.76492
PM7_Electronic_Energy_ev	-96416.93899
PM7_Dipole_Debye	3.25943
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.767
PM7_LUMO_Energy_ev	0.071
PM7_COSMO_Area_square_ang	628.49
PM7_COSMO_Volue_cubic_ang	1011.77
PM7_Electron_Affinity_ev	-0.071
PM7_Ionization_Energy_ev	8.767
PM7_Energy_Gap_ev	8.838
PM7_Global_Hardness_ev	4.419
PM7_Global_Softness_ev	0.22629554197782303
PM7_Chemical_Potential_ev	-4.348
PM7_Electronigativity_ev	4.348
PM7_Back_Donation_Energy_ev	-1.10475
PM7_Electrophilicity_ev	2.139070377913555
OPENEYE_Name	3-[(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]benzene-1,2-diol
SMILES	c1cc(c(c(c1)O)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	C/C(=CCC/C(=C/CC/C(=C/CC/C(=C/Cc1cccc(c1O)O)/C)/C)/C)/CC/C=C(/CC/C=C(/CC/C=C(/CCC=C(C)C)C)C)C
InChI	1/C46H70O2/c1-36(2)18-10-19-37(3)20-11-21-38(4)22-12-23-39(5)24-13-25-40(6)26-14-27-41(7)28-15-29-42(8)30-16-31-43(9)34-35-44-32-17-33-45(47)46(44)48/h17-18,20,22,24,26,28,30,32-34,47-48H,10-16,19,21,23,25,27,29,31,35H2,1-9H3
InChI_3D	1S/C46H70O2/c1-36(2)18-10-19-37(3)20-11-21-38(4)22-12-23-39(5)24-13-25-40(6)26-14-27-41(7)28-15-29-42(8)30-16-31-43(9)34-35-44-32-17-33-45(47)46(44)48/h17-18,20,22,24,26,28,30,32-34,47-48H,10-16,19,21,23,25,27,29,31,35H2,1-9H3/b37-20+,38-22+,39-24+,40-26+,41-28+,42-30+,43-34+
AuxInfo	1/0/N:24,25,27,29,31,30,28,26,23,33,35,37,39,38,36,34,1,8,41,10,43,12,45,14,46,13,44,11,42,9,40,2,3,7,32,16,18,20,22,21,19,17,15,4,5,6,47,48/E:(1,2)/rA:118nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s15s34;s18s33;s17s36;s20s35;s19s38;s22s37;s21s39;s5;s6;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;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;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;-1.735,2.0001,0;-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;1.735,2.0001,0;0,3.0104,0;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;-1.4863,2.4339,0;-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;2.1673,1.7489,0;-.433,3.2604,0;
Duplicates	ChEBI1233
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/ChEBI1233.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/ChEBI1233.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/ChEBI1233.sdf