CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI8616 (3869)

Formula C₂₀H₁₆O₅

MW 336.34

InChIKey YABIJLLNNFURIJ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 41

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 44

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.64

logP 4.6123

PSA 83.81

MR 97.528

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -125.08364

PM7_Total_Energy_ev -4147.87951

PM7_Electronic_Energy_ev -30160.27681

PM7_Dipole_Debye 2.924

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.798

PM7_LUMO_Energy_ev -1.26

PM7_COSMO_Area_square_ang 346.62

PM7_COSMO_Volue_cubic_ang 386.09

PM7_Electron_Affinity_ev 1.26

PM7_Ionization_Energy_ev 8.798

PM7_Energy_Gap_ev 7.538

PM7_Global_Hardness_ev 3.769

PM7_Global_Softness_ev 0.26532236667551073

PM7_Chemical_Potential_ev -5.029

PM7_Electronigativity_ev 5.029

PM7_Back_Donation_Energy_ev -0.94225

PM7_Electrophilicity_ev 3.3551128946670206

OPENEYE_Name 3,9-dihydroxy-2-(3-methylbut-2-enyl)benzofuro[3,2-c]chromen-6-one

SMILES c1cc(cc2c1c3c(o2)c4cc(c(cc4oc3=O)O)CC=C(C)C)O

Canonical_SMILES CC(=CCc1cc2c(cc1O)oc(=O)c1c2oc2c1ccc(c2)O)C

InChI 1/C20H16O5/c1-10(2)3-4-11-7-14-17(9-15(11)22)25-20(23)18-13-6-5-12(21)8-16(13)24-19(14)18/h3,5-9,21-22H,4H2,1-2H3

InChI_3D 1S/C20H16O5/c1-10(2)3-4-11-7-14-17(9-15(11)22)25-20(23)18-13-6-5-12(21)8-16(13)24-19(14)18/h3,5-9,21-22H,4H2,1-2H3

AuxInfo 1/0/N:18,19,16,20,2,1,3,4,5,17,9,12,6,7,13,10,11,8,14,15,24,25,21,22,23/E:(1,2)/rA:41nCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHH/rB:d1;;;;s1;d3;s6;s3;s4d6;d5s7;s2d4;s5d9;s7d8;s8;;d16;s17;s17;s9s16;d15;s10s14;s11s15;s12;s13;s1;s2;s3;s4;s5;s16;s18;s18;s18;s19;s19;s19;s20;s20;s24;s25;/rC:-5.2332,-3.0344,0;-6.1086,-2.5318,0;-1.7411,-.0096,0;-5.232,-1.0097,0;.0037,-1.0053,0;-4.3605,-2.5303,0;-1.7353,-1.0096,0;-2.6094,-2.5281,0;-.8777,.4982,0;-4.3573,-1.5169,0;-.8632,-1.5101,0;-6.1103,-1.5144,0;;-2.6075,-1.5147,0;-1.7342,-3.0343,0;-.8931,2.4981,0;-.0309,3.0048,0;-.0386,4.0048,0;.8389,2.5115,0;-.8854,1.4982,0;-1.735,-4.0343,0;-3.489,-1.0017,0;-.8564,-2.5285,0;-6.9762,-1.0142,0;.8633,.5048,0;-5.2325,-3.5344,0;-6.5411,-2.7827,0;-2.1758,.2374,0;-5.231,-.5097,0;.4376,-1.2537,0;-1.328,2.7448,0;-.5386,4.0009,0;.4614,4.0086,0;-.0425,4.5047,0;1.0856,2.9464,0;.5923,2.0765,0;1.2738,2.2648,0;-.3854,1.502,0;-1.3854,1.4943,0;-7.4093,-1.2642,0;.8605,1.0048,0;

Duplicates ChEBI8616

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/ChEBI8616.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/ChEBI8616.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/ChEBI8616.sdf

Formula	C₂₀H₁₆O₅
MW	336.34
InChIKey	YABIJLLNNFURIJ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	41
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	44
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.64
logP	4.6123
PSA	83.81
MR	97.528
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-125.08364
PM7_Total_Energy_ev	-4147.87951
PM7_Electronic_Energy_ev	-30160.27681
PM7_Dipole_Debye	2.924
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.798
PM7_LUMO_Energy_ev	-1.26
PM7_COSMO_Area_square_ang	346.62
PM7_COSMO_Volue_cubic_ang	386.09
PM7_Electron_Affinity_ev	1.26
PM7_Ionization_Energy_ev	8.798
PM7_Energy_Gap_ev	7.538
PM7_Global_Hardness_ev	3.769
PM7_Global_Softness_ev	0.26532236667551073
PM7_Chemical_Potential_ev	-5.029
PM7_Electronigativity_ev	5.029
PM7_Back_Donation_Energy_ev	-0.94225
PM7_Electrophilicity_ev	3.3551128946670206
OPENEYE_Name	3,9-dihydroxy-2-(3-methylbut-2-enyl)benzofuro[3,2-c]chromen-6-one
SMILES	c1cc(cc2c1c3c(o2)c4cc(c(cc4oc3=O)O)CC=C(C)C)O
Canonical_SMILES	CC(=CCc1cc2c(cc1O)oc(=O)c1c2oc2c1ccc(c2)O)C
InChI	1/C20H16O5/c1-10(2)3-4-11-7-14-17(9-15(11)22)25-20(23)18-13-6-5-12(21)8-16(13)24-19(14)18/h3,5-9,21-22H,4H2,1-2H3
InChI_3D	1S/C20H16O5/c1-10(2)3-4-11-7-14-17(9-15(11)22)25-20(23)18-13-6-5-12(21)8-16(13)24-19(14)18/h3,5-9,21-22H,4H2,1-2H3
AuxInfo	1/0/N:18,19,16,20,2,1,3,4,5,17,9,12,6,7,13,10,11,8,14,15,24,25,21,22,23/E:(1,2)/rA:41nCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHH/rB:d1;;;;s1;d3;s6;s3;s4d6;d5s7;s2d4;s5d9;s7d8;s8;;d16;s17;s17;s9s16;d15;s10s14;s11s15;s12;s13;s1;s2;s3;s4;s5;s16;s18;s18;s18;s19;s19;s19;s20;s20;s24;s25;/rC:-5.2332,-3.0344,0;-6.1086,-2.5318,0;-1.7411,-.0096,0;-5.232,-1.0097,0;.0037,-1.0053,0;-4.3605,-2.5303,0;-1.7353,-1.0096,0;-2.6094,-2.5281,0;-.8777,.4982,0;-4.3573,-1.5169,0;-.8632,-1.5101,0;-6.1103,-1.5144,0;;-2.6075,-1.5147,0;-1.7342,-3.0343,0;-.8931,2.4981,0;-.0309,3.0048,0;-.0386,4.0048,0;.8389,2.5115,0;-.8854,1.4982,0;-1.735,-4.0343,0;-3.489,-1.0017,0;-.8564,-2.5285,0;-6.9762,-1.0142,0;.8633,.5048,0;-5.2325,-3.5344,0;-6.5411,-2.7827,0;-2.1758,.2374,0;-5.231,-.5097,0;.4376,-1.2537,0;-1.328,2.7448,0;-.5386,4.0009,0;.4614,4.0086,0;-.0425,4.5047,0;1.0856,2.9464,0;.5923,2.0765,0;1.2738,2.2648,0;-.3854,1.502,0;-1.3854,1.4943,0;-7.4093,-1.2642,0;.8605,1.0048,0;
Duplicates	ChEBI8616
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/ChEBI8616.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/ChEBI8616.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/ChEBI8616.sdf