CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181742 (97170)

Formula C₂₅H₄₂O₃

MW 390.6

InChIKey CFXCGWWYIDZIMU-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 70

Number_Heavy_Atoms 28

Number_Rings 1

Number_Bonds 70

Rotat_Bonds 14

Unbranched_Chain 9

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 7.49

logP 6.8235

PSA 46.53

MR 121.326

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -200.40513

PM7_Total_Energy_ev -4525.71148

PM7_Electronic_Energy_ev -45712.55574

PM7_Dipole_Debye 3.18133

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.775

PM7_LUMO_Energy_ev 0.313

PM7_COSMO_Area_square_ang 403.25

PM7_COSMO_Volue_cubic_ang 557.01

PM7_Electron_Affinity_ev -0.313

PM7_Ionization_Energy_ev 8.775

PM7_Energy_Gap_ev 9.088

PM7_Global_Hardness_ev 4.544

PM7_Global_Softness_ev 0.22007042253521128

PM7_Chemical_Potential_ev -4.231

PM7_Electronigativity_ev 4.231

PM7_Back_Donation_Energy_ev -1.136

PM7_Electrophilicity_ev 1.9697800396126761

OPENEYE_Name octyl 3-(3,5-di~{tert}-butyl-4-hydroxy-phenyl)propanoate

SMILES c1c(cc(c(c1C(C)(C)C)O)C(C)(C)C)CCC(=O)OCCCCCCCC

Canonical_SMILES CCCCCCCCOC(=O)CCc1cc(c(c(c1)C(C)(C)C)O)C(C)(C)C

InChI 1/C25H42O3/c1-8-9-10-11-12-13-16-28-22(26)15-14-19-17-20(24(2,3)4)23(27)21(18-19)25(5,6)7/h17-18,27H,8-16H2,1-7H3

InChI_3D 1S/C25H42O3/c1-8-9-10-11-12-13-16-28-22(26)15-14-19-17-20(24(2,3)4)23(27)21(18-19)25(5,6)7/h17-18,27H,8-16H2,1-7H3

AuxInfo 1/0/N:8,9,10,11,12,13,14,17,18,19,20,21,22,15,16,23,1,2,3,4,5,7,6,24,25,26,27,28/E:(2,3,4,5,6,7)(17,18)(20,21)(24,25)/rA:70nCCCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1s2;s1;d2;d4s5;;;;;;;;;s3;s7s15;s8;s17;s18;s19;s20;s21;s22;s4s9s10s11;s5s12s13s14;d7;s6;s7s23;s1;s2;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;s27;/rC:-.8675,.4975,0;.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,-3,0;7.7942,.5,0;-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;0,-1,0;0,-2,0;6.9282,0,0;6.0622,-.5,0;5.1962,-1,0;4.3301,-1.5,0;3.4641,-2,0;2.5981,-2.5,0;1.7321,-3,0;-1.735,2.0001,0;1.735,2.0001,0;-.866,-3.5,0;0,3.7604,0;.866,-3.5,0;-1.3001,.2469,0;1.3001,.2469,0;8.0442,.067,0;7.5442,.933,0;8.2272,.75,0;-.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;.5,-1,0;-.5,-1,0;-.5,-2,0;.5,-2,0;6.6782,.433,0;7.1782,-.433,0;5.8122,-.067,0;6.3122,-.933,0;4.9462,-.567,0;5.4462,-1.433,0;4.0801,-1.067,0;4.5801,-1.933,0;3.2141,-1.567,0;3.7141,-2.433,0;2.3481,-2.067,0;2.8481,-2.933,0;1.4821,-2.567,0;1.9821,-3.433,0;-.433,4.0104,0;

Duplicates ChEBI181742

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181742.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181742.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181742.sdf

Formula	C₂₅H₄₂O₃
MW	390.6
InChIKey	CFXCGWWYIDZIMU-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	70
Number_Heavy_Atoms	28
Number_Rings	1
Number_Bonds	70
Rotat_Bonds	14
Unbranched_Chain	9
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	7.49
logP	6.8235
PSA	46.53
MR	121.326
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-200.40513
PM7_Total_Energy_ev	-4525.71148
PM7_Electronic_Energy_ev	-45712.55574
PM7_Dipole_Debye	3.18133
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.775
PM7_LUMO_Energy_ev	0.313
PM7_COSMO_Area_square_ang	403.25
PM7_COSMO_Volue_cubic_ang	557.01
PM7_Electron_Affinity_ev	-0.313
PM7_Ionization_Energy_ev	8.775
PM7_Energy_Gap_ev	9.088
PM7_Global_Hardness_ev	4.544
PM7_Global_Softness_ev	0.22007042253521128
PM7_Chemical_Potential_ev	-4.231
PM7_Electronigativity_ev	4.231
PM7_Back_Donation_Energy_ev	-1.136
PM7_Electrophilicity_ev	1.9697800396126761
OPENEYE_Name	octyl 3-(3,5-di~{tert}-butyl-4-hydroxy-phenyl)propanoate
SMILES	c1c(cc(c(c1C(C)(C)C)O)C(C)(C)C)CCC(=O)OCCCCCCCC
Canonical_SMILES	CCCCCCCCOC(=O)CCc1cc(c(c(c1)C(C)(C)C)O)C(C)(C)C
InChI	1/C25H42O3/c1-8-9-10-11-12-13-16-28-22(26)15-14-19-17-20(24(2,3)4)23(27)21(18-19)25(5,6)7/h17-18,27H,8-16H2,1-7H3
InChI_3D	1S/C25H42O3/c1-8-9-10-11-12-13-16-28-22(26)15-14-19-17-20(24(2,3)4)23(27)21(18-19)25(5,6)7/h17-18,27H,8-16H2,1-7H3
AuxInfo	1/0/N:8,9,10,11,12,13,14,17,18,19,20,21,22,15,16,23,1,2,3,4,5,7,6,24,25,26,27,28/E:(2,3,4,5,6,7)(17,18)(20,21)(24,25)/rA:70nCCCCCCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1s2;s1;d2;d4s5;;;;;;;;;s3;s7s15;s8;s17;s18;s19;s20;s21;s22;s4s9s10s11;s5s12s13s14;d7;s6;s7s23;s1;s2;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;s27;/rC:-.8675,.4975,0;.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,-3,0;7.7942,.5,0;-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;0,-1,0;0,-2,0;6.9282,0,0;6.0622,-.5,0;5.1962,-1,0;4.3301,-1.5,0;3.4641,-2,0;2.5981,-2.5,0;1.7321,-3,0;-1.735,2.0001,0;1.735,2.0001,0;-.866,-3.5,0;0,3.7604,0;.866,-3.5,0;-1.3001,.2469,0;1.3001,.2469,0;8.0442,.067,0;7.5442,.933,0;8.2272,.75,0;-.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;.5,-1,0;-.5,-1,0;-.5,-2,0;.5,-2,0;6.6782,.433,0;7.1782,-.433,0;5.8122,-.067,0;6.3122,-.933,0;4.9462,-.567,0;5.4462,-1.433,0;4.0801,-1.067,0;4.5801,-1.933,0;3.2141,-1.567,0;3.7141,-2.433,0;2.3481,-2.067,0;2.8481,-2.933,0;1.4821,-2.567,0;1.9821,-3.433,0;-.433,4.0104,0;
Duplicates	ChEBI181742
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181742.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181742.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181742.sdf