CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187208 (101652)

Formula C₂₀H₁₈O₃

MW 306.36

InChIKey UEXPKLJRGIWQBF-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 43

Rotat_Bonds 4

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 4.7

logP 4.4725

PSA 46.53

MR 92.3925

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -61.16522

PM7_Total_Energy_ev -3584.66945

PM7_Electronic_Energy_ev -25512.56793

PM7_Dipole_Debye 2.75325

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.91

PM7_LUMO_Energy_ev -0.972

PM7_COSMO_Area_square_ang 339.27

PM7_COSMO_Volue_cubic_ang 373.1

PM7_Electron_Affinity_ev 0.972

PM7_Ionization_Energy_ev 8.91

PM7_Energy_Gap_ev 7.938

PM7_Global_Hardness_ev 3.969

PM7_Global_Softness_ev 0.25195263290501385

PM7_Chemical_Potential_ev -4.941

PM7_Electronigativity_ev 4.941

PM7_Back_Donation_Energy_ev -0.99225

PM7_Electrophilicity_ev 3.0755204081632654

OPENEYE_Name (~{E})-1-(5-hydroxy-2,2-dimethyl-chromen-6-yl)-3-phenyl-prop-2-en-1-one

SMILES c1ccc(cc1)C=CC(=O)c2ccc3c(c2O)C=CC(O3)(C)C

Canonical_SMILES O=C(c1ccc2c(c1O)C=CC(O2)(C)C)/C=C/c1ccccc1

InChI 1/C20H18O3/c1-20(2)13-12-16-18(23-20)11-9-15(19(16)22)17(21)10-8-14-6-4-3-5-7-14/h3-13,22H,1-2H3

InChI_3D 1S/C20H18O3/c1-20(2)13-12-16-18(23-20)11-9-15(19(16)22)17(21)10-8-14-6-4-3-5-7-14/h3-13,22H,1-2H3/b10-8+

AuxInfo 1/0/N:19,20,1,2,3,4,5,15,6,16,7,13,14,9,10,8,17,11,12,18,21,23,22/E:(1,2)(4,5)(6,7)/rA:41nCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s6;s7d8;s8d10;s8;d13;s9;w15;s10s16;s14;s18;s18;d17;s11s18;s12;s1;s2;s3;s4;s5;s6;s7;s13;s14;s15;s16;s19;s19;s19;s20;s20;s20;s23;/rC:-5.2066,.9977,0;-4.3427,1.5015,0;-5.2081,-.0024,0;-3.4715,1.0001,0;-4.3368,-.5037,0;0,1.0057,0;.868,1.5138,0;1.736,-.0012,0;-3.4641,-.005,0;;1.7374,1.0057,0;.868,-.4978,0;2.6026,-.5032,0;3.4761,-.0036,0;-2.5974,-.5038,0;-1.732,-.0025,0;-.8653,-.5013,0;3.4774,1.0034,0;4.0803,2.6463,0;5.2002,.6961,0;-.8639,-1.5013,0;2.6052,1.5109,0;.8675,-1.4978,0;-5.64,1.247,0;-4.3442,2.0014,0;-5.6411,-.2524,0;-3.0396,1.252,0;-4.3376,-1.0037,0;-.4338,1.2544,0;.8678,2.0138,0;2.6012,-1.0032,0;3.9084,-.2548,0;-2.5966,-1.0038,0;-1.7328,.4975,0;3.611,2.8185,0;4.5497,2.474,0;4.2526,3.1156,0;5.288,1.1883,0;5.1124,.2039,0;5.6924,.6083,0;1.3004,-1.748,0;

Duplicates ChEBI187208

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187208.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187208.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187208.sdf

Formula	C₂₀H₁₈O₃
MW	306.36
InChIKey	UEXPKLJRGIWQBF-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	43
Rotat_Bonds	4
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	4.7
logP	4.4725
PSA	46.53
MR	92.3925
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-61.16522
PM7_Total_Energy_ev	-3584.66945
PM7_Electronic_Energy_ev	-25512.56793
PM7_Dipole_Debye	2.75325
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.91
PM7_LUMO_Energy_ev	-0.972
PM7_COSMO_Area_square_ang	339.27
PM7_COSMO_Volue_cubic_ang	373.1
PM7_Electron_Affinity_ev	0.972
PM7_Ionization_Energy_ev	8.91
PM7_Energy_Gap_ev	7.938
PM7_Global_Hardness_ev	3.969
PM7_Global_Softness_ev	0.25195263290501385
PM7_Chemical_Potential_ev	-4.941
PM7_Electronigativity_ev	4.941
PM7_Back_Donation_Energy_ev	-0.99225
PM7_Electrophilicity_ev	3.0755204081632654
OPENEYE_Name	(~{E})-1-(5-hydroxy-2,2-dimethyl-chromen-6-yl)-3-phenyl-prop-2-en-1-one
SMILES	c1ccc(cc1)C=CC(=O)c2ccc3c(c2O)C=CC(O3)(C)C
Canonical_SMILES	O=C(c1ccc2c(c1O)C=CC(O2)(C)C)/C=C/c1ccccc1
InChI	1/C20H18O3/c1-20(2)13-12-16-18(23-20)11-9-15(19(16)22)17(21)10-8-14-6-4-3-5-7-14/h3-13,22H,1-2H3
InChI_3D	1S/C20H18O3/c1-20(2)13-12-16-18(23-20)11-9-15(19(16)22)17(21)10-8-14-6-4-3-5-7-14/h3-13,22H,1-2H3/b10-8+
AuxInfo	1/0/N:19,20,1,2,3,4,5,15,6,16,7,13,14,9,10,8,17,11,12,18,21,23,22/E:(1,2)(4,5)(6,7)/rA:41nCCCCCCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;d4s5;s6;s7d8;s8d10;s8;d13;s9;w15;s10s16;s14;s18;s18;d17;s11s18;s12;s1;s2;s3;s4;s5;s6;s7;s13;s14;s15;s16;s19;s19;s19;s20;s20;s20;s23;/rC:-5.2066,.9977,0;-4.3427,1.5015,0;-5.2081,-.0024,0;-3.4715,1.0001,0;-4.3368,-.5037,0;0,1.0057,0;.868,1.5138,0;1.736,-.0012,0;-3.4641,-.005,0;;1.7374,1.0057,0;.868,-.4978,0;2.6026,-.5032,0;3.4761,-.0036,0;-2.5974,-.5038,0;-1.732,-.0025,0;-.8653,-.5013,0;3.4774,1.0034,0;4.0803,2.6463,0;5.2002,.6961,0;-.8639,-1.5013,0;2.6052,1.5109,0;.8675,-1.4978,0;-5.64,1.247,0;-4.3442,2.0014,0;-5.6411,-.2524,0;-3.0396,1.252,0;-4.3376,-1.0037,0;-.4338,1.2544,0;.8678,2.0138,0;2.6012,-1.0032,0;3.9084,-.2548,0;-2.5966,-1.0038,0;-1.7328,.4975,0;3.611,2.8185,0;4.5497,2.474,0;4.2526,3.1156,0;5.288,1.1883,0;5.1124,.2039,0;5.6924,.6083,0;1.3004,-1.748,0;
Duplicates	ChEBI187208
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187208.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187208.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187208.sdf