CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191717 (105478)

Formula C₂₂H₂₀O₆

MW 380.4

InChIKey ACDSUMGMZHXCRO-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 28

Number_Rings 4

Number_Bonds 51

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.24

logP 4.9239

PSA 82.04

MR 108.489

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -155.76729

PM7_Total_Energy_ev -4742.09774

PM7_Electronic_Energy_ev -37992.66889

PM7_Dipole_Debye 3.92242

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.679

PM7_LUMO_Energy_ev -1.111

PM7_COSMO_Area_square_ang 378.18

PM7_COSMO_Volue_cubic_ang 441.9

PM7_Electron_Affinity_ev 1.111

PM7_Ionization_Energy_ev 8.679

PM7_Energy_Gap_ev 7.568

PM7_Global_Hardness_ev 3.784

PM7_Global_Softness_ev 0.2642706131078224

PM7_Chemical_Potential_ev -4.895

PM7_Electronigativity_ev 4.895

PM7_Back_Donation_Energy_ev -0.946

PM7_Electrophilicity_ev 3.1660973837209303

OPENEYE_Name 9-hydroxy-1,3-dimethoxy-2-(3-methylbut-2-enyl)benzofuro[3,2-c]chromen-6-one

SMILES c1cc(cc2c1c3c(o2)c4c(cc(c(c4OC)CC=C(C)C)OC)oc3=O)O

Canonical_SMILES COc1cc2oc(=O)c3c(c2c(c1CC=C(C)C)OC)oc1c3ccc(c1)O

InChI 1/C22H20O6/c1-11(2)5-7-14-15(25-3)10-17-19(20(14)26-4)21-18(22(24)28-17)13-8-6-12(23)9-16(13)27-21/h5-6,8-10,23H,7H2,1-4H3

InChI_3D 1S/C22H20O6/c1-11(2)5-7-14-15(25-3)10-17-19(20(14)26-4)21-18(22(24)28-17)13-8-6-12(23)9-16(13)27-21/h5-6,8-10,23H,7H2,1-4H3

AuxInfo 1/0/N:18,19,20,21,16,2,22,1,3,4,17,11,5,8,12,9,10,7,6,13,14,15,26,23,27,28,24,25/E:(1,2)/rA:48nCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;;s5;;s3d5;d4s6;s2d3;s4d8;d6s8;s6d7;s7;;d16;s17;s17;;;s8s16;d15;s9s14;s10s15;s11;s12s20;s13s21;s1;s2;s3;s4;s16;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s26;/rC:-5.2332,-3.0344,0;-6.1086,-2.5318,0;-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;;-1.7411,-.0096,0;-2.6075,-1.5147,0;-1.7342,-3.0343,0;-.8931,2.4981,0;-1.7629,2.9915,0;-1.7706,3.9914,0;-2.6251,2.4848,0;1.732,.0095,0;-4.1252,.3489,0;-.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;-3.2627,.8549,0;-5.2325,-3.5344,0;-6.5411,-2.7827,0;-5.231,-.5097,0;.4376,-1.2537,0;-.462,2.7515,0;-1.2706,3.9953,0;-2.2706,3.9876,0;-1.7745,4.4914,0;-2.8784,2.9159,0;-2.3718,2.0537,0;-3.0562,2.2315,0;1.4844,-.4248,0;1.9796,.4439,0;2.1664,-.2381,0;-3.8722,-.0824,0;-4.3782,.7802,0;-4.5565,.0959,0;-1.3854,1.4943,0;-.3854,1.502,0;-7.4093,-1.2642,0;

Duplicates ChEBI191717

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191717.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191717.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191717.sdf

Formula	C₂₂H₂₀O₆
MW	380.4
InChIKey	ACDSUMGMZHXCRO-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	28
Number_Rings	4
Number_Bonds	51
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.24
logP	4.9239
PSA	82.04
MR	108.489
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-155.76729
PM7_Total_Energy_ev	-4742.09774
PM7_Electronic_Energy_ev	-37992.66889
PM7_Dipole_Debye	3.92242
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.679
PM7_LUMO_Energy_ev	-1.111
PM7_COSMO_Area_square_ang	378.18
PM7_COSMO_Volue_cubic_ang	441.9
PM7_Electron_Affinity_ev	1.111
PM7_Ionization_Energy_ev	8.679
PM7_Energy_Gap_ev	7.568
PM7_Global_Hardness_ev	3.784
PM7_Global_Softness_ev	0.2642706131078224
PM7_Chemical_Potential_ev	-4.895
PM7_Electronigativity_ev	4.895
PM7_Back_Donation_Energy_ev	-0.946
PM7_Electrophilicity_ev	3.1660973837209303
OPENEYE_Name	9-hydroxy-1,3-dimethoxy-2-(3-methylbut-2-enyl)benzofuro[3,2-c]chromen-6-one
SMILES	c1cc(cc2c1c3c(o2)c4c(cc(c(c4OC)CC=C(C)C)OC)oc3=O)O
Canonical_SMILES	COc1cc2oc(=O)c3c(c2c(c1CC=C(C)C)OC)oc1c3ccc(c1)O
InChI	1/C22H20O6/c1-11(2)5-7-14-15(25-3)10-17-19(20(14)26-4)21-18(22(24)28-17)13-8-6-12(23)9-16(13)27-21/h5-6,8-10,23H,7H2,1-4H3
InChI_3D	1S/C22H20O6/c1-11(2)5-7-14-15(25-3)10-17-19(20(14)26-4)21-18(22(24)28-17)13-8-6-12(23)9-16(13)27-21/h5-6,8-10,23H,7H2,1-4H3
AuxInfo	1/0/N:18,19,20,21,16,2,22,1,3,4,17,11,5,8,12,9,10,7,6,13,14,15,26,23,27,28,24,25/E:(1,2)/rA:48nCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;;s5;;s3d5;d4s6;s2d3;s4d8;d6s8;s6d7;s7;;d16;s17;s17;;;s8s16;d15;s9s14;s10s15;s11;s12s20;s13s21;s1;s2;s3;s4;s16;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s26;/rC:-5.2332,-3.0344,0;-6.1086,-2.5318,0;-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;;-1.7411,-.0096,0;-2.6075,-1.5147,0;-1.7342,-3.0343,0;-.8931,2.4981,0;-1.7629,2.9915,0;-1.7706,3.9914,0;-2.6251,2.4848,0;1.732,.0095,0;-4.1252,.3489,0;-.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;-3.2627,.8549,0;-5.2325,-3.5344,0;-6.5411,-2.7827,0;-5.231,-.5097,0;.4376,-1.2537,0;-.462,2.7515,0;-1.2706,3.9953,0;-2.2706,3.9876,0;-1.7745,4.4914,0;-2.8784,2.9159,0;-2.3718,2.0537,0;-3.0562,2.2315,0;1.4844,-.4248,0;1.9796,.4439,0;2.1664,-.2381,0;-3.8722,-.0824,0;-4.3782,.7802,0;-4.5565,.0959,0;-1.3854,1.4943,0;-.3854,1.502,0;-7.4093,-1.2642,0;
Duplicates	ChEBI191717
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191717.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191717.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191500-0000191749/ChEBI191717.sdf