CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI5380 (2279)

Formula C₂₀H₁₈O₅

MW 338.36

InChIKey WCSHKPNHOSDFGK-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 45

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.01

logP 4.0855

PSA 90.9

MR 97.709

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -150.06513

PM7_Total_Energy_ev -4175.36536

PM7_Electronic_Energy_ev -32201.88629

PM7_Dipole_Debye 2.67363

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.045

PM7_LUMO_Energy_ev -1.019

PM7_COSMO_Area_square_ang 334.62

PM7_COSMO_Volue_cubic_ang 396.04

PM7_Electron_Affinity_ev 1.019

PM7_Ionization_Energy_ev 9.045

PM7_Energy_Gap_ev 8.026

PM7_Global_Hardness_ev 4.013

PM7_Global_Softness_ev 0.24919013207077

PM7_Chemical_Potential_ev -5.032

PM7_Electronigativity_ev 5.032

PM7_Back_Donation_Energy_ev -1.00325

PM7_Electrophilicity_ev 3.1548746573635684

OPENEYE_Name 3,5,7-trihydroxy-8-(3-methylbut-2-enyl)-2-phenyl-chromen-4-one

SMILES c1ccc(cc1)c2c(c(=O)c3c(o2)c(c(cc3O)O)CC=C(C)C)O

Canonical_SMILES CC(=CCc1c(O)cc(c2c1oc(c1ccccc1)c(c2=O)O)O)C

InChI 1/C20H18O5/c1-11(2)8-9-13-14(21)10-15(22)16-17(23)18(24)19(25-20(13)16)12-6-4-3-5-7-12/h3-8,10,21-22,24H,9H2,1-2H3

InChI_3D 1S/C20H18O5/c1-11(2)8-9-13-14(21)10-15(22)16-17(23)18(24)19(25-20(13)16)12-6-4-3-5-7-12/h3-8,10,21-22,24H,9H2,1-2H3

AuxInfo 1/0/N:18,19,1,2,3,4,5,16,20,6,17,7,9,12,11,8,14,15,13,10,24,23,21,25,22/E:(1,2)(4,5)(6,7)/rA:43nCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d4s5;;;d8s9;d6s8;s6d9;s7;s8;d13s14;;d16;s17;s17;s9s16;d14;s10s13;s11;s12;s15;s1;s2;s3;s4;s5;s6;s16;s18;s18;s18;s19;s19;s19;s20;s20;s23;s24;s25;/rC:6.088,2.5025,0;6.0886,1.5025,0;5.2246,3.0071,0;5.2169,1.0019,0;4.3529,2.5065,0;;4.3446,1.5014,0;1.736,-.0012,0;.868,1.5138,0;1.7374,1.0057,0;.868,-.4978,0;0,1.0057,0;3.4774,1.0034,0;2.6026,-.5032,0;3.4761,-.0036,0;.8673,3.5138,0;.0011,4.0135,0;-.8648,3.5132,0;.0007,5.0135,0;.8676,2.5138,0;2.5998,-1.5032,0;2.6052,1.5109,0;.8675,-1.4978,0;-.8675,1.5031,0;4.3408,-.5059,0;6.5216,2.7515,0;6.5213,1.2521,0;5.2265,3.5071,0;5.2172,.5019,0;3.9212,2.7588,0;-.4327,-.2506,0;1.3002,3.764,0;-.6146,3.0803,0;-1.1149,3.9461,0;-1.2977,3.263,0;-.4993,5.0133,0;.5007,5.0137,0;.0006,5.5135,0;1.3676,2.514,0;.3676,2.5136,0;1.3004,-1.748,0;-1.2998,1.2518,0;4.3394,-1.0059,0;

Duplicates ChEBI5380

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/ChEBI5380.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/ChEBI5380.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/ChEBI5380.sdf

Formula	C₂₀H₁₈O₅
MW	338.36
InChIKey	WCSHKPNHOSDFGK-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	45
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.01
logP	4.0855
PSA	90.9
MR	97.709
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-150.06513
PM7_Total_Energy_ev	-4175.36536
PM7_Electronic_Energy_ev	-32201.88629
PM7_Dipole_Debye	2.67363
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.045
PM7_LUMO_Energy_ev	-1.019
PM7_COSMO_Area_square_ang	334.62
PM7_COSMO_Volue_cubic_ang	396.04
PM7_Electron_Affinity_ev	1.019
PM7_Ionization_Energy_ev	9.045
PM7_Energy_Gap_ev	8.026
PM7_Global_Hardness_ev	4.013
PM7_Global_Softness_ev	0.24919013207077
PM7_Chemical_Potential_ev	-5.032
PM7_Electronigativity_ev	5.032
PM7_Back_Donation_Energy_ev	-1.00325
PM7_Electrophilicity_ev	3.1548746573635684
OPENEYE_Name	3,5,7-trihydroxy-8-(3-methylbut-2-enyl)-2-phenyl-chromen-4-one
SMILES	c1ccc(cc1)c2c(c(=O)c3c(o2)c(c(cc3O)O)CC=C(C)C)O
Canonical_SMILES	CC(=CCc1c(O)cc(c2c1oc(c1ccccc1)c(c2=O)O)O)C
InChI	1/C20H18O5/c1-11(2)8-9-13-14(21)10-15(22)16-17(23)18(24)19(25-20(13)16)12-6-4-3-5-7-12/h3-8,10,21-22,24H,9H2,1-2H3
InChI_3D	1S/C20H18O5/c1-11(2)8-9-13-14(21)10-15(22)16-17(23)18(24)19(25-20(13)16)12-6-4-3-5-7-12/h3-8,10,21-22,24H,9H2,1-2H3
AuxInfo	1/0/N:18,19,1,2,3,4,5,16,20,6,17,7,9,12,11,8,14,15,13,10,24,23,21,25,22/E:(1,2)(4,5)(6,7)/rA:43nCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d4s5;;;d8s9;d6s8;s6d9;s7;s8;d13s14;;d16;s17;s17;s9s16;d14;s10s13;s11;s12;s15;s1;s2;s3;s4;s5;s6;s16;s18;s18;s18;s19;s19;s19;s20;s20;s23;s24;s25;/rC:6.088,2.5025,0;6.0886,1.5025,0;5.2246,3.0071,0;5.2169,1.0019,0;4.3529,2.5065,0;;4.3446,1.5014,0;1.736,-.0012,0;.868,1.5138,0;1.7374,1.0057,0;.868,-.4978,0;0,1.0057,0;3.4774,1.0034,0;2.6026,-.5032,0;3.4761,-.0036,0;.8673,3.5138,0;.0011,4.0135,0;-.8648,3.5132,0;.0007,5.0135,0;.8676,2.5138,0;2.5998,-1.5032,0;2.6052,1.5109,0;.8675,-1.4978,0;-.8675,1.5031,0;4.3408,-.5059,0;6.5216,2.7515,0;6.5213,1.2521,0;5.2265,3.5071,0;5.2172,.5019,0;3.9212,2.7588,0;-.4327,-.2506,0;1.3002,3.764,0;-.6146,3.0803,0;-1.1149,3.9461,0;-1.2977,3.263,0;-.4993,5.0133,0;.5007,5.0137,0;.0006,5.5135,0;1.3676,2.514,0;.3676,2.5136,0;1.3004,-1.748,0;-1.2998,1.2518,0;4.3394,-1.0059,0;
Duplicates	ChEBI5380
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/ChEBI5380.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/ChEBI5380.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005250-0000005499/ChEBI5380.sdf