CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183289 (98112)

Formula C₁₈H₂₈O₃

MW 292.42

InChIKey PXMJCECEFTYEKE-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 21

Number_Rings 1

Number_Bonds 49

Rotat_Bonds 7

Unbranched_Chain 2

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 0

XLogP3 0

XLogP 4.13

logP 4.0928

PSA 46.53

MR 87.677

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -157.24133

PM7_Total_Energy_ev -3475.97961

PM7_Electronic_Energy_ev -27010.52986

PM7_Dipole_Debye 1.42618

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.859

PM7_LUMO_Energy_ev 0.213

PM7_COSMO_Area_square_ang 344.69

PM7_COSMO_Volue_cubic_ang 394.39

PM7_Electron_Affinity_ev -0.213

PM7_Ionization_Energy_ev 8.859

PM7_Energy_Gap_ev 9.072

PM7_Global_Hardness_ev 4.536

PM7_Global_Softness_ev 0.2204585537918871

PM7_Chemical_Potential_ev -4.323

PM7_Electronigativity_ev 4.323

PM7_Back_Donation_Energy_ev -1.134

PM7_Electrophilicity_ev 2.060000992063492

OPENEYE_Name methyl 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)OC

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

InChI 1/C18H28O3/c1-17(2,3)13-10-12(8-9-15(19)21-7)11-14(16(13)20)18(4,5)6/h10-11,20H,8-9H2,1-7H3

InChI_3D 1S/C18H28O3/c1-17(2,3)13-10-12(8-9-15(19)21-7)11-14(16(13)20)18(4,5)6/h10-11,20H,8-9H2,1-7H3

AuxInfo 1/0/N:8,9,10,11,12,13,14,15,16,1,2,3,4,5,7,6,17,18,19,20,21/E:(1,2,3,4,5,6)(10,11)(13,14)(17,18)/rA:49nCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1s2;s1;d2;d4s5;;;;;;;;;s3;s7s15;s4s8s9s10;s5s11s12s13;d7;s6;s7s14;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;s20;/rC:-.8675,.4975,0;.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,-3,0;-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;.866,-4.5,0;0,-1,0;0,-2,0;-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;-.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;1.366,-4.5,0;.366,-4.5,0;.866,-5,0;.5,-1,0;-.5,-1,0;-.5,-2,0;.5,-2,0;-.433,4.0104,0;

Duplicates ChEBI183289

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183289.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183289.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183289.sdf

Formula	C₁₈H₂₈O₃
MW	292.42
InChIKey	PXMJCECEFTYEKE-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	21
Number_Rings	1
Number_Bonds	49
Rotat_Bonds	7
Unbranched_Chain	2
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	0
XLogP3	0
XLogP	4.13
logP	4.0928
PSA	46.53
MR	87.677
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-157.24133
PM7_Total_Energy_ev	-3475.97961
PM7_Electronic_Energy_ev	-27010.52986
PM7_Dipole_Debye	1.42618
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.859
PM7_LUMO_Energy_ev	0.213
PM7_COSMO_Area_square_ang	344.69
PM7_COSMO_Volue_cubic_ang	394.39
PM7_Electron_Affinity_ev	-0.213
PM7_Ionization_Energy_ev	8.859
PM7_Energy_Gap_ev	9.072
PM7_Global_Hardness_ev	4.536
PM7_Global_Softness_ev	0.2204585537918871
PM7_Chemical_Potential_ev	-4.323
PM7_Electronigativity_ev	4.323
PM7_Back_Donation_Energy_ev	-1.134
PM7_Electrophilicity_ev	2.060000992063492
OPENEYE_Name	methyl 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)OC
Canonical_SMILES	COC(=O)CCc1cc(c(c(c1)C(C)(C)C)O)C(C)(C)C
InChI	1/C18H28O3/c1-17(2,3)13-10-12(8-9-15(19)21-7)11-14(16(13)20)18(4,5)6/h10-11,20H,8-9H2,1-7H3
InChI_3D	1S/C18H28O3/c1-17(2,3)13-10-12(8-9-15(19)21-7)11-14(16(13)20)18(4,5)6/h10-11,20H,8-9H2,1-7H3
AuxInfo	1/0/N:8,9,10,11,12,13,14,15,16,1,2,3,4,5,7,6,17,18,19,20,21/E:(1,2,3,4,5,6)(10,11)(13,14)(17,18)/rA:49nCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1s2;s1;d2;d4s5;;;;;;;;;s3;s7s15;s4s8s9s10;s5s11s12s13;d7;s6;s7s14;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;s20;/rC:-.8675,.4975,0;.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,-3,0;-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;.866,-4.5,0;0,-1,0;0,-2,0;-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;-.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;1.366,-4.5,0;.366,-4.5,0;.866,-5,0;.5,-1,0;-.5,-1,0;-.5,-2,0;.5,-2,0;-.433,4.0104,0;
Duplicates	ChEBI183289
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183289.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183289.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183289.sdf