CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186288 (100832)

Formula C₁₉H₂₀O₅

MW 328.36

InChIKey IKNHGHUNLDZBFL-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 24

Number_Rings 2

Number_Bonds 45

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.28

logP 2.9908

PSA 91.67

MR 90.4968

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -174.98324

PM7_Total_Energy_ev -4080.11941

PM7_Electronic_Energy_ev -30673.67992

PM7_Dipole_Debye 4.0888

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.389

PM7_LUMO_Energy_ev -1.226

PM7_COSMO_Area_square_ang 338.45

PM7_COSMO_Volue_cubic_ang 397.63

PM7_Electron_Affinity_ev 1.226

PM7_Ionization_Energy_ev 9.389

PM7_Energy_Gap_ev 8.163

PM7_Global_Hardness_ev 4.0815

PM7_Global_Softness_ev 0.24500796275878967

PM7_Chemical_Potential_ev -5.3075

PM7_Electronigativity_ev 5.3075

PM7_Back_Donation_Energy_ev -1.020375

PM7_Electrophilicity_ev 3.4508827943158153

OPENEYE_Name 6-[(~{E})-1-hydroxy-3-(2-hydroxyphenyl)prop-2-enylidene]-2,2,4,4-tetramethyl-cyclohexane-1,3,5-trione

SMILES c1ccc(c(c1)C=CC(=C2C(=O)C(C(=O)C(C2=O)(C)C)(C)C)O)O

Canonical_SMILES OC(=C1C(=O)C(C)(C)C(=O)C(C1=O)(C)C)/C=C/c1ccccc1O

InChI 1/C19H20O5/c1-18(2)15(22)14(16(23)19(3,4)17(18)24)13(21)10-9-11-7-5-6-8-12(11)20/h5-10,20-21H,1-4H3

InChI_3D 1S/C19H20O5/c1-18(2)15(22)14(16(23)19(3,4)17(18)24)13(21)10-9-11-7-5-6-8-12(11)20/h5-10,20-21H,1-4H3/b10-9+

AuxInfo 1/0/N:16,17,18,19,1,2,3,4,11,12,5,6,13,7,8,9,10,14,15,23,24,20,21,22/E:(1,2,3,4)(15,16)(18,19)(22,23)/rA:44nCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;s7;;s5;w11;d7s12;s8s10;s9s10;s14;s14;s15;s15;d8;d9;d10;s6;s13;s1;s2;s3;s4;s11;s12;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s23;s24;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;2.6084,4.4976,0;1.7424,4.9976,0;3.4774,4.9925,0;2.6143,6.508,0;1.735,2.0001,0;1.7379,3.0001,0;2.6054,3.4976,0;1.7453,6.0028,0;3.4803,5.9977,0;.0216,5.7006,0;1.4024,6.9422,0;3.8288,6.935,0;5.2022,5.6854,0;.8756,4.4989,0;4.3412,4.4887,0;2.6173,7.508,0;0,3.0104,0;3.47,2.995,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;2.1673,1.7489,0;1.3057,3.2514,0;.108,5.2082,0;-.0647,6.1931,0;-.4709,5.6143,0;1.8721,7.1137,0;.9327,6.7707,0;1.2309,7.4119,0;3.3601,7.1093,0;4.2975,6.7608,0;4.003,7.4037,0;5.2915,6.1773,0;5.113,5.1934,0;5.6942,5.5961,0;-.433,3.2604,0;3.9037,3.2437,0;

Duplicates ChEBI186288

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186288.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186288.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186288.sdf

Formula	C₁₉H₂₀O₅
MW	328.36
InChIKey	IKNHGHUNLDZBFL-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	24
Number_Rings	2
Number_Bonds	45
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.28
logP	2.9908
PSA	91.67
MR	90.4968
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-174.98324
PM7_Total_Energy_ev	-4080.11941
PM7_Electronic_Energy_ev	-30673.67992
PM7_Dipole_Debye	4.0888
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.389
PM7_LUMO_Energy_ev	-1.226
PM7_COSMO_Area_square_ang	338.45
PM7_COSMO_Volue_cubic_ang	397.63
PM7_Electron_Affinity_ev	1.226
PM7_Ionization_Energy_ev	9.389
PM7_Energy_Gap_ev	8.163
PM7_Global_Hardness_ev	4.0815
PM7_Global_Softness_ev	0.24500796275878967
PM7_Chemical_Potential_ev	-5.3075
PM7_Electronigativity_ev	5.3075
PM7_Back_Donation_Energy_ev	-1.020375
PM7_Electrophilicity_ev	3.4508827943158153
OPENEYE_Name	6-[(~{E})-1-hydroxy-3-(2-hydroxyphenyl)prop-2-enylidene]-2,2,4,4-tetramethyl-cyclohexane-1,3,5-trione
SMILES	c1ccc(c(c1)C=CC(=C2C(=O)C(C(=O)C(C2=O)(C)C)(C)C)O)O
Canonical_SMILES	OC(=C1C(=O)C(C)(C)C(=O)C(C1=O)(C)C)/C=C/c1ccccc1O
InChI	1/C19H20O5/c1-18(2)15(22)14(16(23)19(3,4)17(18)24)13(21)10-9-11-7-5-6-8-12(11)20/h5-10,20-21H,1-4H3
InChI_3D	1S/C19H20O5/c1-18(2)15(22)14(16(23)19(3,4)17(18)24)13(21)10-9-11-7-5-6-8-12(11)20/h5-10,20-21H,1-4H3/b10-9+
AuxInfo	1/0/N:16,17,18,19,1,2,3,4,11,12,5,6,13,7,8,9,10,14,15,23,24,20,21,22/E:(1,2,3,4)(15,16)(18,19)(22,23)/rA:44nCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;s7;;s5;w11;d7s12;s8s10;s9s10;s14;s14;s15;s15;d8;d9;d10;s6;s13;s1;s2;s3;s4;s11;s12;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s23;s24;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;2.6084,4.4976,0;1.7424,4.9976,0;3.4774,4.9925,0;2.6143,6.508,0;1.735,2.0001,0;1.7379,3.0001,0;2.6054,3.4976,0;1.7453,6.0028,0;3.4803,5.9977,0;.0216,5.7006,0;1.4024,6.9422,0;3.8288,6.935,0;5.2022,5.6854,0;.8756,4.4989,0;4.3412,4.4887,0;2.6173,7.508,0;0,3.0104,0;3.47,2.995,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;2.1673,1.7489,0;1.3057,3.2514,0;.108,5.2082,0;-.0647,6.1931,0;-.4709,5.6143,0;1.8721,7.1137,0;.9327,6.7707,0;1.2309,7.4119,0;3.3601,7.1093,0;4.2975,6.7608,0;4.003,7.4037,0;5.2915,6.1773,0;5.113,5.1934,0;5.6942,5.5961,0;-.433,3.2604,0;3.9037,3.2437,0;
Duplicates	ChEBI186288
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186288.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186288.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186250-0000186499/ChEBI186288.sdf