CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI50118 (14320)

Formula C₂₀H₂₀O₅

MW 340.38

InChIKey TUXXPRXOVFCNPC-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 48

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 5

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.52

logP 3.3202

PSA 79.15

MR 93.4618

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -155.76991

PM7_Total_Energy_ev -4202.4635

PM7_Electronic_Energy_ev -32638.58387

PM7_Dipole_Debye 2.28477

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.96

PM7_LUMO_Energy_ev -0.105

PM7_COSMO_Area_square_ang 349.79

PM7_COSMO_Volue_cubic_ang 399.29

PM7_Electron_Affinity_ev 0.105

PM7_Ionization_Energy_ev 8.96

PM7_Energy_Gap_ev 8.855

PM7_Global_Hardness_ev 4.4275

PM7_Global_Softness_ev 0.22586109542631283

PM7_Chemical_Potential_ev -4.5325

PM7_Electronigativity_ev 4.5325

PM7_Back_Donation_Energy_ev -1.106875

PM7_Electrophilicity_ev 2.3199950592885377

OPENEYE_Name (6~{a}~{S},11~{a}~{S})-2-(3-methylbut-2-enyl)-6,11~{a}-dihydrobenzofuro[3,2-c]chromene-3,6~{a},9-triol

SMILES c1cc(cc2c1C3(COc4cc(c(cc4C3O2)CC=C(C)C)O)O)O

Canonical_SMILES CC(=CCc1cc2c(cc1O)OC[C@@]1([C@H]2Oc2c1ccc(c2)O)O)C

InChI 1/C20H20O5/c1-11(2)3-4-12-7-14-17(9-16(12)22)24-10-20(23)15-6-5-13(21)8-18(15)25-19(14)20/h3,5-9,19,21-23H,4,10H2,1-2H3

InChI_3D 1S/C20H20O5/c1-11(2)3-4-12-7-14-17(9-16(12)22)24-10-20(23)15-6-5-13(21)8-18(15)25-19(14)20/h3,5-9,19,21-23H,4,10H2,1-2H3/t19-,20+/m0/s1

AuxInfo 1/0/N:18,19,13,20,2,1,3,4,5,15,14,8,11,7,6,12,10,9,16,17,23,24,25,21,22/E:(1,2)/rA:45cCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1;d3;s3;s4d6;d5s7;s2d4;s5d8;;d13;;s7;s6s15s16;s14;s14;s8s13;s10s15;s9s16;s11;s12;s17;s1;s2;s3;s4;s5;s13;s15;s15;s16;s18;s18;s18;s19;s19;s19;s20;s20;s23;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;-.8777,.4982,0;-4.3573,-1.5169,0;-.8632,-1.5101,0;-6.1103,-1.5144,0;;-.8931,2.4981,0;-.0309,3.0048,0;-1.7342,-3.0343,0;-2.6075,-1.5147,0;-2.6094,-2.5281,0;-.0386,4.0048,0;.8389,2.5115,0;-.8854,1.4982,0;-.8564,-2.5285,0;-3.489,-1.0017,0;-6.9762,-1.0142,0;.8633,.5048,0;-3.0619,-4.2186,0;-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;-1.4131,-3.4176,0;-2.0559,-3.4171,0;-2.607,-1.0147,0;-.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;-3.5449,-4.3481,0;

Duplicates ChEBI50118

mol2_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050000-0000050249/ChEBI50118.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050000-0000050249/ChEBI50118.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050000-0000050249/ChEBI50118.sdf

Formula	C₂₀H₂₀O₅
MW	340.38
InChIKey	TUXXPRXOVFCNPC-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	48
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	5
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.52
logP	3.3202
PSA	79.15
MR	93.4618
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-155.76991
PM7_Total_Energy_ev	-4202.4635
PM7_Electronic_Energy_ev	-32638.58387
PM7_Dipole_Debye	2.28477
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.96
PM7_LUMO_Energy_ev	-0.105
PM7_COSMO_Area_square_ang	349.79
PM7_COSMO_Volue_cubic_ang	399.29
PM7_Electron_Affinity_ev	0.105
PM7_Ionization_Energy_ev	8.96
PM7_Energy_Gap_ev	8.855
PM7_Global_Hardness_ev	4.4275
PM7_Global_Softness_ev	0.22586109542631283
PM7_Chemical_Potential_ev	-4.5325
PM7_Electronigativity_ev	4.5325
PM7_Back_Donation_Energy_ev	-1.106875
PM7_Electrophilicity_ev	2.3199950592885377
OPENEYE_Name	(6~{a}~{S},11~{a}~{S})-2-(3-methylbut-2-enyl)-6,11~{a}-dihydrobenzofuro[3,2-c]chromene-3,6~{a},9-triol
SMILES	c1cc(cc2c1C3(COc4cc(c(cc4C3O2)CC=C(C)C)O)O)O
Canonical_SMILES	CC(=CCc1cc2c(cc1O)OC[C@@]1([C@H]2Oc2c1ccc(c2)O)O)C
InChI	1/C20H20O5/c1-11(2)3-4-12-7-14-17(9-16(12)22)24-10-20(23)15-6-5-13(21)8-18(15)25-19(14)20/h3,5-9,19,21-23H,4,10H2,1-2H3
InChI_3D	1S/C20H20O5/c1-11(2)3-4-12-7-14-17(9-16(12)22)24-10-20(23)15-6-5-13(21)8-18(15)25-19(14)20/h3,5-9,19,21-23H,4,10H2,1-2H3/t19-,20+/m0/s1
AuxInfo	1/0/N:18,19,13,20,2,1,3,4,5,15,14,8,11,7,6,12,10,9,16,17,23,24,25,21,22/E:(1,2)/rA:45cCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;s1;d3;s3;s4d6;d5s7;s2d4;s5d8;;d13;;s7;s6s15s16;s14;s14;s8s13;s10s15;s9s16;s11;s12;s17;s1;s2;s3;s4;s5;s13;s15;s15;s16;s18;s18;s18;s19;s19;s19;s20;s20;s23;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;-.8777,.4982,0;-4.3573,-1.5169,0;-.8632,-1.5101,0;-6.1103,-1.5144,0;;-.8931,2.4981,0;-.0309,3.0048,0;-1.7342,-3.0343,0;-2.6075,-1.5147,0;-2.6094,-2.5281,0;-.0386,4.0048,0;.8389,2.5115,0;-.8854,1.4982,0;-.8564,-2.5285,0;-3.489,-1.0017,0;-6.9762,-1.0142,0;.8633,.5048,0;-3.0619,-4.2186,0;-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;-1.4131,-3.4176,0;-2.0559,-3.4171,0;-2.607,-1.0147,0;-.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;-3.5449,-4.3481,0;
Duplicates	ChEBI50118
mol2_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050000-0000050249/ChEBI50118.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050000-0000050249/ChEBI50118.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050000-0000050249/ChEBI50118.sdf