CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190566 (104509)

Formula C₁₉H₂₂O₃

MW 298.38

InChIKey IGAIKPFJTNZHEJ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 45

Rotat_Bonds 6

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 4.39

logP 4.4713

PSA 46.53

MR 88.9085

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -102.07469

PM7_Total_Energy_ev -3516.60018

PM7_Electronic_Energy_ev -26463.92192

PM7_Dipole_Debye 4.74825

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.901

PM7_LUMO_Energy_ev -0.392

PM7_COSMO_Area_square_ang 331.25

PM7_COSMO_Volue_cubic_ang 380.63

PM7_Electron_Affinity_ev 0.392

PM7_Ionization_Energy_ev 8.901

PM7_Energy_Gap_ev 8.509

PM7_Global_Hardness_ev 4.2545

PM7_Global_Softness_ev 0.2350452462098954

PM7_Chemical_Potential_ev -4.6465

PM7_Electronigativity_ev 4.6465

PM7_Back_Donation_Energy_ev -1.063625

PM7_Electrophilicity_ev 2.5373089963567987

OPENEYE_Name 1-(6-benzyloxy-3-~{tert}-butyl-2-hydroxy-phenyl)ethanone

SMILES c1ccc(cc1)COc2ccc(c(c2C(=O)C)O)C(C)(C)C

Canonical_SMILES CC(=O)c1c(OCc2ccccc2)ccc(c1O)C(C)(C)C

InChI 1/C19H22O3/c1-13(20)17-16(22-12-14-8-6-5-7-9-14)11-10-15(18(17)21)19(2,3)4/h5-11,21H,12H2,1-4H3

InChI_3D 1S/C19H22O3/c1-13(20)17-16(22-12-14-8-6-5-7-9-14)11-10-15(18(17)21)19(2,3)4/h5-11,21H,12H2,1-4H3

AuxInfo 1/0/N:14,15,16,17,1,2,3,4,5,6,7,18,13,9,10,11,8,12,19,20,21,22/E:(2,3,4)(6,7)(8,9)/rA:44nCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s6;s7d8;s8d10;s8;s13;;;;s9;s10s15s16s17;d13;s12;s11s18;s1;s2;s3;s4;s5;s6;s7;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s21;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;2.3809,6.3892,0;1.517,5.8854,0;2.3868,4.3841,0;0,2.0104,0;3.2521,5.8879,0;1.5155,4.8854,0;3.2595,4.8828,0;2.3853,3.3841,0;3.2506,2.8828,0;3.6121,7.2555,0;4.6197,5.5279,0;4.9798,6.8955,0;0,3.0104,0;4.1159,6.3917,0;1.5185,2.8854,0;4.7763,4.01,0;0,4.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.3794,6.8892,0;1.0836,6.1348,0;3.5012,3.3154,0;2.9999,2.4501,0;3.6832,2.6321,0;3.1802,7.0036,0;4.044,7.5074,0;3.3602,7.6874,0;5.0517,5.7798,0;4.1878,5.276,0;4.8716,5.096,0;4.7278,7.3274,0;5.2317,6.4636,0;5.4117,7.1474,0;.5,3.0104,0;-.5,3.0104,0;4.777,3.51,0;

Duplicates ChEBI190566

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190566.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190566.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190566.sdf

Formula	C₁₉H₂₂O₃
MW	298.38
InChIKey	IGAIKPFJTNZHEJ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	45
Rotat_Bonds	6
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	4.39
logP	4.4713
PSA	46.53
MR	88.9085
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-102.07469
PM7_Total_Energy_ev	-3516.60018
PM7_Electronic_Energy_ev	-26463.92192
PM7_Dipole_Debye	4.74825
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.901
PM7_LUMO_Energy_ev	-0.392
PM7_COSMO_Area_square_ang	331.25
PM7_COSMO_Volue_cubic_ang	380.63
PM7_Electron_Affinity_ev	0.392
PM7_Ionization_Energy_ev	8.901
PM7_Energy_Gap_ev	8.509
PM7_Global_Hardness_ev	4.2545
PM7_Global_Softness_ev	0.2350452462098954
PM7_Chemical_Potential_ev	-4.6465
PM7_Electronigativity_ev	4.6465
PM7_Back_Donation_Energy_ev	-1.063625
PM7_Electrophilicity_ev	2.5373089963567987
OPENEYE_Name	1-(6-benzyloxy-3-~{tert}-butyl-2-hydroxy-phenyl)ethanone
SMILES	c1ccc(cc1)COc2ccc(c(c2C(=O)C)O)C(C)(C)C
Canonical_SMILES	CC(=O)c1c(OCc2ccccc2)ccc(c1O)C(C)(C)C
InChI	1/C19H22O3/c1-13(20)17-16(22-12-14-8-6-5-7-9-14)11-10-15(18(17)21)19(2,3)4/h5-11,21H,12H2,1-4H3
InChI_3D	1S/C19H22O3/c1-13(20)17-16(22-12-14-8-6-5-7-9-14)11-10-15(18(17)21)19(2,3)4/h5-11,21H,12H2,1-4H3
AuxInfo	1/0/N:14,15,16,17,1,2,3,4,5,6,7,18,13,9,10,11,8,12,19,20,21,22/E:(2,3,4)(6,7)(8,9)/rA:44nCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s6;s7d8;s8d10;s8;s13;;;;s9;s10s15s16s17;d13;s12;s11s18;s1;s2;s3;s4;s5;s6;s7;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s21;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;2.3809,6.3892,0;1.517,5.8854,0;2.3868,4.3841,0;0,2.0104,0;3.2521,5.8879,0;1.5155,4.8854,0;3.2595,4.8828,0;2.3853,3.3841,0;3.2506,2.8828,0;3.6121,7.2555,0;4.6197,5.5279,0;4.9798,6.8955,0;0,3.0104,0;4.1159,6.3917,0;1.5185,2.8854,0;4.7763,4.01,0;0,4.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.3794,6.8892,0;1.0836,6.1348,0;3.5012,3.3154,0;2.9999,2.4501,0;3.6832,2.6321,0;3.1802,7.0036,0;4.044,7.5074,0;3.3602,7.6874,0;5.0517,5.7798,0;4.1878,5.276,0;4.8716,5.096,0;4.7278,7.3274,0;5.2317,6.4636,0;5.4117,7.1474,0;.5,3.0104,0;-.5,3.0104,0;4.777,3.51,0;
Duplicates	ChEBI190566
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190566.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190566.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190566.sdf