CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184832 (99523)

Formula C₂₀H₁₈O₄

MW 322.36

InChIKey TUHJQMZJOMZXJO-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 44

Rotat_Bonds 5

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 3.82

logP 4.1781

PSA 66.76

MR 94.4155

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -106.39193

PM7_Total_Energy_ev -3880.14003

PM7_Electronic_Energy_ev -27114.56531

PM7_Dipole_Debye 3.96051

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.858

PM7_LUMO_Energy_ev -0.93

PM7_COSMO_Area_square_ang 350.01

PM7_COSMO_Volue_cubic_ang 383.61

PM7_Electron_Affinity_ev 0.93

PM7_Ionization_Energy_ev 8.858

PM7_Energy_Gap_ev 7.928

PM7_Global_Hardness_ev 3.964

PM7_Global_Softness_ev 0.2522704339051463

PM7_Chemical_Potential_ev -4.894

PM7_Electronigativity_ev 4.894

PM7_Back_Donation_Energy_ev -0.991

PM7_Electrophilicity_ev 3.0210943491422806

OPENEYE_Name (~{E})-1-(2,4-dihydroxyphenyl)-3-(2,2-dimethylchromen-6-yl)prop-2-en-1-one

SMILES c1cc2c(cc1C=CC(=O)c3ccc(cc3O)O)C=CC(O2)(C)C

Canonical_SMILES Oc1ccc(c(c1)O)C(=O)/C=C/c1ccc2c(c1)C=CC(O2)(C)C

InChI 1/C20H18O4/c1-20(2)10-9-14-11-13(4-8-19(14)24-20)3-7-17(22)16-6-5-15(21)12-18(16)23/h3-12,21,23H,1-2H3

InChI_3D 1S/C20H18O4/c1-20(2)10-9-14-11-13(4-8-19(14)24-20)3-7-17(22)16-6-5-15(21)12-18(16)23/h3-12,21,23H,1-2H3/b7-3+

AuxInfo 1/0/N:19,20,15,1,4,2,16,3,13,14,5,6,8,7,11,9,17,12,10,18,23,21,24,22/E:(1,2)/rA:42nCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s5;s1d5;s2;s3d7;s4d6;s6d9;s7;d13;s8;w15;s9s16;s14;s18;s18;d17;s10s18;s11;s12;s1;s2;s3;s4;s5;s6;s13;s14;s15;s16;s19;s19;s19;s20;s20;s20;s23;s24;/rC:0,1.0057,0;-.855,-3.5013,0;.868,1.5138,0;-.8535,-4.5013,0;.868,-.4978,0;-2.5886,-4.5089,0;1.736,-.0012,0;;-1.7277,-3.0025,0;1.7374,1.0057,0;-1.7159,-5.0076,0;-2.5989,-3.5038,0;2.6026,-.5032,0;3.4761,-.0036,0;-.8653,-.5013,0;-.8639,-1.5013,0;-1.7292,-2.0025,0;3.4774,1.0034,0;3.8219,1.9422,0;5.2002,.6961,0;-2.5959,-1.5038,0;2.6052,1.5109,0;-1.71,-6.0076,0;-3.4672,-3.0076,0;-.4338,1.2544,0;-.4227,-3.25,0;.8678,2.0138,0;-.4194,-4.7494,0;.8677,-.9978,0;-3.0198,-4.762,0;2.6012,-1.0032,0;3.9084,-.2548,0;-1.2987,-.2519,0;-.4305,-1.7506,0;3.3526,2.1144,0;4.2913,1.7699,0;3.9942,2.4116,0;5.1124,.2039,0;5.288,1.1883,0;5.6924,.6083,0;-2.1416,-6.2601,0;-3.4694,-2.5076,0;

Duplicates ChEBI184832

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184832.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184832.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184832.sdf

Formula	C₂₀H₁₈O₄
MW	322.36
InChIKey	TUHJQMZJOMZXJO-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	44
Rotat_Bonds	5
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	3.82
logP	4.1781
PSA	66.76
MR	94.4155
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-106.39193
PM7_Total_Energy_ev	-3880.14003
PM7_Electronic_Energy_ev	-27114.56531
PM7_Dipole_Debye	3.96051
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.858
PM7_LUMO_Energy_ev	-0.93
PM7_COSMO_Area_square_ang	350.01
PM7_COSMO_Volue_cubic_ang	383.61
PM7_Electron_Affinity_ev	0.93
PM7_Ionization_Energy_ev	8.858
PM7_Energy_Gap_ev	7.928
PM7_Global_Hardness_ev	3.964
PM7_Global_Softness_ev	0.2522704339051463
PM7_Chemical_Potential_ev	-4.894
PM7_Electronigativity_ev	4.894
PM7_Back_Donation_Energy_ev	-0.991
PM7_Electrophilicity_ev	3.0210943491422806
OPENEYE_Name	(~{E})-1-(2,4-dihydroxyphenyl)-3-(2,2-dimethylchromen-6-yl)prop-2-en-1-one
SMILES	c1cc2c(cc1C=CC(=O)c3ccc(cc3O)O)C=CC(O2)(C)C
Canonical_SMILES	Oc1ccc(c(c1)O)C(=O)/C=C/c1ccc2c(c1)C=CC(O2)(C)C
InChI	1/C20H18O4/c1-20(2)10-9-14-11-13(4-8-19(14)24-20)3-7-17(22)16-6-5-15(21)12-18(16)23/h3-12,21,23H,1-2H3
InChI_3D	1S/C20H18O4/c1-20(2)10-9-14-11-13(4-8-19(14)24-20)3-7-17(22)16-6-5-15(21)12-18(16)23/h3-12,21,23H,1-2H3/b7-3+
AuxInfo	1/0/N:19,20,15,1,4,2,16,3,13,14,5,6,8,7,11,9,17,12,10,18,23,21,24,22/E:(1,2)/rA:42nCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s5;s1d5;s2;s3d7;s4d6;s6d9;s7;d13;s8;w15;s9s16;s14;s18;s18;d17;s10s18;s11;s12;s1;s2;s3;s4;s5;s6;s13;s14;s15;s16;s19;s19;s19;s20;s20;s20;s23;s24;/rC:0,1.0057,0;-.855,-3.5013,0;.868,1.5138,0;-.8535,-4.5013,0;.868,-.4978,0;-2.5886,-4.5089,0;1.736,-.0012,0;;-1.7277,-3.0025,0;1.7374,1.0057,0;-1.7159,-5.0076,0;-2.5989,-3.5038,0;2.6026,-.5032,0;3.4761,-.0036,0;-.8653,-.5013,0;-.8639,-1.5013,0;-1.7292,-2.0025,0;3.4774,1.0034,0;3.8219,1.9422,0;5.2002,.6961,0;-2.5959,-1.5038,0;2.6052,1.5109,0;-1.71,-6.0076,0;-3.4672,-3.0076,0;-.4338,1.2544,0;-.4227,-3.25,0;.8678,2.0138,0;-.4194,-4.7494,0;.8677,-.9978,0;-3.0198,-4.762,0;2.6012,-1.0032,0;3.9084,-.2548,0;-1.2987,-.2519,0;-.4305,-1.7506,0;3.3526,2.1144,0;4.2913,1.7699,0;3.9942,2.4116,0;5.1124,.2039,0;5.288,1.1883,0;5.6924,.6083,0;-2.1416,-6.2601,0;-3.4694,-2.5076,0;
Duplicates	ChEBI184832
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184832.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184832.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184832.sdf