CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34369 (10899)

Formula C₂₉H₄₄O₂

MW 424.67

InChIKey MDWVSAYEQPLWMX-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 75

Number_Heavy_Atoms 31

Number_Rings 2

Number_Bonds 76

Rotat_Bonds 8

Unbranched_Chain 1

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 1

XLogP3 0

XLogP 8.4

logP 7.8786

PSA 40.46

MR 137.021

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -129.2613

PM7_Total_Energy_ev -4748.22501

PM7_Electronic_Energy_ev -48996.42498

PM7_Dipole_Debye 1.21326

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.624

PM7_LUMO_Energy_ev 0.324

PM7_COSMO_Area_square_ang 471.73

PM7_COSMO_Volue_cubic_ang 600.97

PM7_Electron_Affinity_ev -0.324

PM7_Ionization_Energy_ev 8.624

PM7_Energy_Gap_ev 8.948

PM7_Global_Hardness_ev 4.474

PM7_Global_Softness_ev 0.22351363433169424

PM7_Chemical_Potential_ev -4.15

PM7_Electronigativity_ev 4.15

PM7_Back_Donation_Energy_ev -1.1185

PM7_Electrophilicity_ev 1.924731783638802

OPENEYE_Name 2,6-di~{tert}-butyl-4-[(3,5-di~{tert}-butyl-4-hydroxy-phenyl)methyl]phenol

SMILES c1c(cc(c(c1C(C)(C)C)O)C(C)(C)C)Cc2cc(c(c(c2)C(C)(C)C)O)C(C)(C)C

Canonical_SMILES CC(c1cc(Cc2cc(c(c(c2)C(C)(C)C)O)C(C)(C)C)cc(c1O)C(C)(C)C)(C)C

InChI 1/C29H44O2/c1-26(2,3)20-14-18(15-21(24(20)30)27(4,5)6)13-19-16-22(28(7,8)9)25(31)23(17-19)29(10,11)12/h14-17,30-31H,13H2,1-12H3

InChI_3D 1S/C29H44O2/c1-26(2,3)20-14-18(15-21(24(20)30)27(4,5)6)13-19-16-22(28(7,8)9)25(31)23(17-19)29(10,11)12/h14-17,30-31H,13H2,1-12H3

AuxInfo 1/0/N:13,14,15,16,17,18,19,20,21,22,23,24,25,1,2,3,4,5,6,7,8,9,10,11,12,26,27,28,29,30,31/E:(1,2,3,4,5,6,7,8,9,10,11,12)(14,15,16,17)(18,19)(20,21,22,23)(24,25)(26,27,28,29)(30,31)/rA:75nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1s2;d3s4;s1;d2;s3;d4;d7s8;d9s10;;;;;;;;;;;;;s5s6;s7s13s14s15;s8s16s17s18;s9s19s20s21;s10s22s23s24;s11;s12;s1;s2;s3;s4;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s30;s31;/rC:-.8675,.4975,0;.8675,.4975,0;.8675,-2.4975,0;-.8675,-2.4975,0;;0,-2,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,-3.5027,0;-.8675,-3.5027,0;0,2.0104,0;0,-4.0104,0;-1.2376,2.8676,0;-2.2324,1.1326,0;-2.6025,2.4976,0;1.2376,2.8676,0;2.6025,2.4976,0;2.2324,1.1326,0;2.2324,-3.1326,0;1.2376,-4.8676,0;2.6025,-4.4976,0;-2.2324,-3.1326,0;-2.6025,-4.4976,0;-1.2376,-4.8676,0;0,-1,0;-1.735,2.0001,0;1.735,2.0001,0;1.735,-4.0001,0;-1.735,-4.0001,0;0,3.7604,0;0,-5.7604,0;-1.3001,.2469,0;1.3001,.2469,0;1.3001,-2.2469,0;-1.3001,-2.2469,0;-.8038,2.6189,0;-1.6713,3.1164,0;-.9888,3.3014,0;-2.6662,1.3814,0;-2.4812,.6989,0;-1.7987,.8839,0;-2.8512,2.0638,0;-2.3538,2.9313,0;-3.0362,2.7463,0;1.6713,3.1164,0;.8038,2.6189,0;.9888,3.3014,0;2.3538,2.9313,0;2.8512,2.0638,0;3.0362,2.7463,0;2.6662,1.3814,0;1.7987,.8839,0;2.4812,.6989,0;1.7987,-2.8839,0;2.6662,-3.3814,0;2.4812,-2.6989,0;1.6713,-5.1164,0;.8038,-4.6189,0;.9888,-5.3014,0;2.8512,-4.0638,0;2.3538,-4.9313,0;3.0362,-4.7463,0;-2.6662,-3.3814,0;-1.7987,-2.8839,0;-2.4812,-2.6989,0;-2.3538,-4.9313,0;-2.8512,-4.0638,0;-3.0362,-4.7463,0;-.8038,-4.6189,0;-1.6713,-5.1164,0;-.9888,-5.3014,0;.5,-1,0;-.5,-1,0;-.433,4.0104,0;.433,-6.0104,0;

Duplicates ChEBI34369

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34369.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34369.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34369.sdf

Formula	C₂₉H₄₄O₂
MW	424.67
InChIKey	MDWVSAYEQPLWMX-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	75
Number_Heavy_Atoms	31
Number_Rings	2
Number_Bonds	76
Rotat_Bonds	8
Unbranched_Chain	1
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	1
XLogP3	0
XLogP	8.4
logP	7.8786
PSA	40.46
MR	137.021
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-129.2613
PM7_Total_Energy_ev	-4748.22501
PM7_Electronic_Energy_ev	-48996.42498
PM7_Dipole_Debye	1.21326
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.624
PM7_LUMO_Energy_ev	0.324
PM7_COSMO_Area_square_ang	471.73
PM7_COSMO_Volue_cubic_ang	600.97
PM7_Electron_Affinity_ev	-0.324
PM7_Ionization_Energy_ev	8.624
PM7_Energy_Gap_ev	8.948
PM7_Global_Hardness_ev	4.474
PM7_Global_Softness_ev	0.22351363433169424
PM7_Chemical_Potential_ev	-4.15
PM7_Electronigativity_ev	4.15
PM7_Back_Donation_Energy_ev	-1.1185
PM7_Electrophilicity_ev	1.924731783638802
OPENEYE_Name	2,6-di~{tert}-butyl-4-[(3,5-di~{tert}-butyl-4-hydroxy-phenyl)methyl]phenol
SMILES	c1c(cc(c(c1C(C)(C)C)O)C(C)(C)C)Cc2cc(c(c(c2)C(C)(C)C)O)C(C)(C)C
Canonical_SMILES	CC(c1cc(Cc2cc(c(c(c2)C(C)(C)C)O)C(C)(C)C)cc(c1O)C(C)(C)C)(C)C
InChI	1/C29H44O2/c1-26(2,3)20-14-18(15-21(24(20)30)27(4,5)6)13-19-16-22(28(7,8)9)25(31)23(17-19)29(10,11)12/h14-17,30-31H,13H2,1-12H3
InChI_3D	1S/C29H44O2/c1-26(2,3)20-14-18(15-21(24(20)30)27(4,5)6)13-19-16-22(28(7,8)9)25(31)23(17-19)29(10,11)12/h14-17,30-31H,13H2,1-12H3
AuxInfo	1/0/N:13,14,15,16,17,18,19,20,21,22,23,24,25,1,2,3,4,5,6,7,8,9,10,11,12,26,27,28,29,30,31/E:(1,2,3,4,5,6,7,8,9,10,11,12)(14,15,16,17)(18,19)(20,21,22,23)(24,25)(26,27,28,29)(30,31)/rA:75nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d1s2;d3s4;s1;d2;s3;d4;d7s8;d9s10;;;;;;;;;;;;;s5s6;s7s13s14s15;s8s16s17s18;s9s19s20s21;s10s22s23s24;s11;s12;s1;s2;s3;s4;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s30;s31;/rC:-.8675,.4975,0;.8675,.4975,0;.8675,-2.4975,0;-.8675,-2.4975,0;;0,-2,0;-.8675,1.5027,0;.8675,1.5027,0;.8675,-3.5027,0;-.8675,-3.5027,0;0,2.0104,0;0,-4.0104,0;-1.2376,2.8676,0;-2.2324,1.1326,0;-2.6025,2.4976,0;1.2376,2.8676,0;2.6025,2.4976,0;2.2324,1.1326,0;2.2324,-3.1326,0;1.2376,-4.8676,0;2.6025,-4.4976,0;-2.2324,-3.1326,0;-2.6025,-4.4976,0;-1.2376,-4.8676,0;0,-1,0;-1.735,2.0001,0;1.735,2.0001,0;1.735,-4.0001,0;-1.735,-4.0001,0;0,3.7604,0;0,-5.7604,0;-1.3001,.2469,0;1.3001,.2469,0;1.3001,-2.2469,0;-1.3001,-2.2469,0;-.8038,2.6189,0;-1.6713,3.1164,0;-.9888,3.3014,0;-2.6662,1.3814,0;-2.4812,.6989,0;-1.7987,.8839,0;-2.8512,2.0638,0;-2.3538,2.9313,0;-3.0362,2.7463,0;1.6713,3.1164,0;.8038,2.6189,0;.9888,3.3014,0;2.3538,2.9313,0;2.8512,2.0638,0;3.0362,2.7463,0;2.6662,1.3814,0;1.7987,.8839,0;2.4812,.6989,0;1.7987,-2.8839,0;2.6662,-3.3814,0;2.4812,-2.6989,0;1.6713,-5.1164,0;.8038,-4.6189,0;.9888,-5.3014,0;2.8512,-4.0638,0;2.3538,-4.9313,0;3.0362,-4.7463,0;-2.6662,-3.3814,0;-1.7987,-2.8839,0;-2.4812,-2.6989,0;-2.3538,-4.9313,0;-2.8512,-4.0638,0;-3.0362,-4.7463,0;-.8038,-4.6189,0;-1.6713,-5.1164,0;-.9888,-5.3014,0;.5,-1,0;-.5,-1,0;-.433,4.0104,0;.433,-6.0104,0;
Duplicates	ChEBI34369
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34369.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34369.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34369.sdf