CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI17556 (6465)

Formula C₂₀H₂₀O₄

MW 324.38

InChIKey OFWYIUYVHYPQNX-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 24

Number_Rings 4

Number_Bonds 47

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.05

logP 4.2162

PSA 58.92

MR 92.417

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -115.49113

PM7_Total_Energy_ev -3907.17644

PM7_Electronic_Energy_ev -30661.11698

PM7_Dipole_Debye 2.96609

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.865

PM7_LUMO_Energy_ev 0.024

PM7_COSMO_Area_square_ang 332

PM7_COSMO_Volue_cubic_ang 390.25

PM7_Electron_Affinity_ev -0.024

PM7_Ionization_Energy_ev 8.865

PM7_Energy_Gap_ev 8.889

PM7_Global_Hardness_ev 4.4445

PM7_Global_Softness_ev 0.22499718753515582

PM7_Chemical_Potential_ev -4.4205

PM7_Electronigativity_ev 4.4205

PM7_Back_Donation_Energy_ev -1.111125

PM7_Electrophilicity_ev 2.19831479919001

OPENEYE_Name (6~{a}~{R},11~{a}~{R})-10-(3-methylbut-2-enyl)-6~{a},11~{a}-dihydro-6~{H}-benzofuro[3,2-c]chromene-3,9-diol

SMILES c1cc(c(c2c1C3COc4cc(ccc4C3O2)O)CC=C(C)C)O

Canonical_SMILES CC(=CCc1c(O)ccc2c1O[C@@H]1[C@H]2COc2c1ccc(c2)O)C

InChI 1/C20H20O4/c1-11(2)3-5-14-17(22)8-7-13-16-10-23-18-9-12(21)4-6-15(18)20(16)24-19(13)14/h3-4,6-9,16,20-22H,5,10H2,1-2H3

InChI_3D 1S/C20H20O4/c1-11(2)3-5-14-17(22)8-7-13-16-10-23-18-9-12(21)4-6-15(18)20(16)24-19(13)14/h3-4,6-9,16,20-22H,5,10H2,1-2H3/t16-,20-/m0/s1

AuxInfo 1/0/N:18,19,13,4,20,2,1,3,5,15,14,11,6,8,7,16,12,9,10,17,23,24,21,22/E:(1,2)/rA:44cCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;s1;s2;;s5d7;d6s8;s4d5;s3d8;;d13;;s6s15;s7s16;s14;s14;s8s13;s9s15;s10s17;s11;s12;s1;s2;s3;s4;s5;s13;s15;s15;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s23;s24;/rC:-5.2332,-3.0344,0;-1.7411,-.0096,0;-6.1086,-2.5318,0;-.8777,.4982,0;.0037,-1.0053,0;-4.3605,-2.5303,0;-1.7353,-1.0096,0;-5.232,-1.0097,0;-.8632,-1.5101,0;-4.3573,-1.5169,0;;-6.1103,-1.5144,0;-5.2281,.9903,0;-6.0931,1.492,0;-1.7342,-3.0343,0;-2.6094,-2.5281,0;-2.6075,-1.5147,0;-6.0912,2.492,0;-6.9601,.9937,0;-5.23,-.0097,0;-.8564,-2.5285,0;-3.489,-1.0017,0;.8633,.5048,0;-6.9762,-1.0142,0;-5.2325,-3.5344,0;-2.1758,.2374,0;-6.5411,-2.7827,0;-.8815,.9982,0;.4376,-1.2537,0;-4.7946,1.2394,0;-1.4131,-3.4176,0;-2.0559,-3.4171,0;-3.1094,-2.5287,0;-2.607,-1.0147,0;-5.5912,2.491,0;-6.5912,2.493,0;-6.0902,2.992,0;-7.2093,1.4272,0;-6.711,.5602,0;-7.3936,.7445,0;-4.73,-.0107,0;-5.73,-.0087,0;.8605,1.0048,0;-7.4093,-1.2642,0;

Duplicates ChEBI17556

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17556.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17556.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17556.sdf

Formula	C₂₀H₂₀O₄
MW	324.38
InChIKey	OFWYIUYVHYPQNX-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	24
Number_Rings	4
Number_Bonds	47
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.05
logP	4.2162
PSA	58.92
MR	92.417
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-115.49113
PM7_Total_Energy_ev	-3907.17644
PM7_Electronic_Energy_ev	-30661.11698
PM7_Dipole_Debye	2.96609
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.865
PM7_LUMO_Energy_ev	0.024
PM7_COSMO_Area_square_ang	332
PM7_COSMO_Volue_cubic_ang	390.25
PM7_Electron_Affinity_ev	-0.024
PM7_Ionization_Energy_ev	8.865
PM7_Energy_Gap_ev	8.889
PM7_Global_Hardness_ev	4.4445
PM7_Global_Softness_ev	0.22499718753515582
PM7_Chemical_Potential_ev	-4.4205
PM7_Electronigativity_ev	4.4205
PM7_Back_Donation_Energy_ev	-1.111125
PM7_Electrophilicity_ev	2.19831479919001
OPENEYE_Name	(6~{a}~{R},11~{a}~{R})-10-(3-methylbut-2-enyl)-6~{a},11~{a}-dihydro-6~{H}-benzofuro[3,2-c]chromene-3,9-diol
SMILES	c1cc(c(c2c1C3COc4cc(ccc4C3O2)O)CC=C(C)C)O
Canonical_SMILES	CC(=CCc1c(O)ccc2c1O[C@@H]1[C@H]2COc2c1ccc(c2)O)C
InChI	1/C20H20O4/c1-11(2)3-5-14-17(22)8-7-13-16-10-23-18-9-12(21)4-6-15(18)20(16)24-19(13)14/h3-4,6-9,16,20-22H,5,10H2,1-2H3
InChI_3D	1S/C20H20O4/c1-11(2)3-5-14-17(22)8-7-13-16-10-23-18-9-12(21)4-6-15(18)20(16)24-19(13)14/h3-4,6-9,16,20-22H,5,10H2,1-2H3/t16-,20-/m0/s1
AuxInfo	1/0/N:18,19,13,4,20,2,1,3,5,15,14,11,6,8,7,16,12,9,10,17,23,24,21,22/E:(1,2)/rA:44cCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;s1;s2;;s5d7;d6s8;s4d5;s3d8;;d13;;s6s15;s7s16;s14;s14;s8s13;s9s15;s10s17;s11;s12;s1;s2;s3;s4;s5;s13;s15;s15;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s23;s24;/rC:-5.2332,-3.0344,0;-1.7411,-.0096,0;-6.1086,-2.5318,0;-.8777,.4982,0;.0037,-1.0053,0;-4.3605,-2.5303,0;-1.7353,-1.0096,0;-5.232,-1.0097,0;-.8632,-1.5101,0;-4.3573,-1.5169,0;;-6.1103,-1.5144,0;-5.2281,.9903,0;-6.0931,1.492,0;-1.7342,-3.0343,0;-2.6094,-2.5281,0;-2.6075,-1.5147,0;-6.0912,2.492,0;-6.9601,.9937,0;-5.23,-.0097,0;-.8564,-2.5285,0;-3.489,-1.0017,0;.8633,.5048,0;-6.9762,-1.0142,0;-5.2325,-3.5344,0;-2.1758,.2374,0;-6.5411,-2.7827,0;-.8815,.9982,0;.4376,-1.2537,0;-4.7946,1.2394,0;-1.4131,-3.4176,0;-2.0559,-3.4171,0;-3.1094,-2.5287,0;-2.607,-1.0147,0;-5.5912,2.491,0;-6.5912,2.493,0;-6.0902,2.992,0;-7.2093,1.4272,0;-6.711,.5602,0;-7.3936,.7445,0;-4.73,-.0107,0;-5.73,-.0087,0;.8605,1.0048,0;-7.4093,-1.2642,0;
Duplicates	ChEBI17556
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17556.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17556.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17556.sdf