CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193324 (106678)

Formula C₂₀H₂₀O₄

MW 324.38

InChIKey NJZYNGMMEQHPBO-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 46

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.91

logP 4.0975

PSA 66.76

MR 94.0975

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -123.40606

PM7_Total_Energy_ev -3907.63259

PM7_Electronic_Energy_ev -28311.33253

PM7_Dipole_Debye 5.26522

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.804

PM7_LUMO_Energy_ev -0.451

PM7_COSMO_Area_square_ang 352.17

PM7_COSMO_Volue_cubic_ang 390.95

PM7_Electron_Affinity_ev 0.451

PM7_Ionization_Energy_ev 8.804

PM7_Energy_Gap_ev 8.353

PM7_Global_Hardness_ev 4.1765

PM7_Global_Softness_ev 0.23943493355680595

PM7_Chemical_Potential_ev -4.6275

PM7_Electronigativity_ev 4.6275

PM7_Back_Donation_Energy_ev -1.044125

PM7_Electrophilicity_ev 2.563600652460194

OPENEYE_Name 3-(5-hydroxy-2,2-dimethyl-chromen-6-yl)-1-(4-hydroxyphenyl)propan-1-one

SMILES c1cc(ccc1C(=O)CCc2ccc3c(c2O)C=CC(O3)(C)C)O

Canonical_SMILES Oc1ccc(cc1)C(=O)CCc1ccc2c(c1O)C=CC(O2)(C)C

InChI 1/C20H20O4/c1-20(2)12-11-16-18(24-20)10-6-14(19(16)23)5-9-17(22)13-3-7-15(21)8-4-13/h3-4,6-8,10-12,21,23H,5,9H2,1-2H3

InChI_3D 1S/C20H20O4/c1-20(2)12-11-16-18(24-20)10-6-14(19(16)23)5-9-17(22)13-3-7-15(21)8-4-13/h3-4,6-8,10-12,21,23H,5,9H2,1-2H3

AuxInfo 1/0/N:17,18,1,2,19,3,5,6,20,4,13,14,8,9,11,7,15,10,12,16,23,21,24,22/E:(1,2)(3,4)(7,8)/rA:44nCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHH/rB:;;d3;d1;s2;;s1d2;s3;s4d7;s5d6;s7d9;s7;d13;s8;s14;s16;s16;s9;s15s19;d15;s10s16;s11;s12;s1;s2;s3;s4;s5;s6;s13;s14;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s23;s24;/rC:-4.3265,-1.5088,0;-3.4612,-.005,0;0,1.0057,0;.868,1.5138,0;-5.1978,-1.0074,0;-4.3325,.4964,0;1.736,-.0012,0;-3.4627,-1.005,0;;1.7374,1.0057,0;-5.2052,-.0023,0;.868,-.4978,0;2.6026,-.5032,0;3.4761,-.0036,0;-2.5959,-1.5038,0;3.4774,1.0034,0;4.0803,2.6463,0;5.2002,.6961,0;-.8653,-.5013,0;-1.7306,-1.0025,0;-2.5945,-2.5038,0;2.6052,1.5109,0;-6.0719,.4964,0;.8675,-1.4978,0;-4.3251,-2.0088,0;-3.0282,.245,0;-.4338,1.2544,0;.8678,2.0138,0;-5.6297,-1.2593,0;-4.3317,.9964,0;2.6012,-1.0032,0;3.9084,-.2548,0;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;-.6147,-.9339,0;-1.1159,-.0686,0;-1.9812,-.5699,0;-1.48,-1.4352,0;-6.5046,.2458,0;1.3004,-1.748,0;

Duplicates ChEBI193324

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193324.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193324.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193324.sdf

Formula	C₂₀H₂₀O₄
MW	324.38
InChIKey	NJZYNGMMEQHPBO-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	46
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.91
logP	4.0975
PSA	66.76
MR	94.0975
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-123.40606
PM7_Total_Energy_ev	-3907.63259
PM7_Electronic_Energy_ev	-28311.33253
PM7_Dipole_Debye	5.26522
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.804
PM7_LUMO_Energy_ev	-0.451
PM7_COSMO_Area_square_ang	352.17
PM7_COSMO_Volue_cubic_ang	390.95
PM7_Electron_Affinity_ev	0.451
PM7_Ionization_Energy_ev	8.804
PM7_Energy_Gap_ev	8.353
PM7_Global_Hardness_ev	4.1765
PM7_Global_Softness_ev	0.23943493355680595
PM7_Chemical_Potential_ev	-4.6275
PM7_Electronigativity_ev	4.6275
PM7_Back_Donation_Energy_ev	-1.044125
PM7_Electrophilicity_ev	2.563600652460194
OPENEYE_Name	3-(5-hydroxy-2,2-dimethyl-chromen-6-yl)-1-(4-hydroxyphenyl)propan-1-one
SMILES	c1cc(ccc1C(=O)CCc2ccc3c(c2O)C=CC(O3)(C)C)O
Canonical_SMILES	Oc1ccc(cc1)C(=O)CCc1ccc2c(c1O)C=CC(O2)(C)C
InChI	1/C20H20O4/c1-20(2)12-11-16-18(24-20)10-6-14(19(16)23)5-9-17(22)13-3-7-15(21)8-4-13/h3-4,6-8,10-12,21,23H,5,9H2,1-2H3
InChI_3D	1S/C20H20O4/c1-20(2)12-11-16-18(24-20)10-6-14(19(16)23)5-9-17(22)13-3-7-15(21)8-4-13/h3-4,6-8,10-12,21,23H,5,9H2,1-2H3
AuxInfo	1/0/N:17,18,1,2,19,3,5,6,20,4,13,14,8,9,11,7,15,10,12,16,23,21,24,22/E:(1,2)(3,4)(7,8)/rA:44nCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHH/rB:;;d3;d1;s2;;s1d2;s3;s4d7;s5d6;s7d9;s7;d13;s8;s14;s16;s16;s9;s15s19;d15;s10s16;s11;s12;s1;s2;s3;s4;s5;s6;s13;s14;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s23;s24;/rC:-4.3265,-1.5088,0;-3.4612,-.005,0;0,1.0057,0;.868,1.5138,0;-5.1978,-1.0074,0;-4.3325,.4964,0;1.736,-.0012,0;-3.4627,-1.005,0;;1.7374,1.0057,0;-5.2052,-.0023,0;.868,-.4978,0;2.6026,-.5032,0;3.4761,-.0036,0;-2.5959,-1.5038,0;3.4774,1.0034,0;4.0803,2.6463,0;5.2002,.6961,0;-.8653,-.5013,0;-1.7306,-1.0025,0;-2.5945,-2.5038,0;2.6052,1.5109,0;-6.0719,.4964,0;.8675,-1.4978,0;-4.3251,-2.0088,0;-3.0282,.245,0;-.4338,1.2544,0;.8678,2.0138,0;-5.6297,-1.2593,0;-4.3317,.9964,0;2.6012,-1.0032,0;3.9084,-.2548,0;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;-.6147,-.9339,0;-1.1159,-.0686,0;-1.9812,-.5699,0;-1.48,-1.4352,0;-6.5046,.2458,0;1.3004,-1.748,0;
Duplicates	ChEBI193324
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193324.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193324.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193324.sdf