CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI50036 (14285)

Formula C₂₀H₂₀O₅

MW 340.38

InChIKey NLHMQOCIFRDSNU-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 -154.69012

PM7_Total_Energy_ev -4202.3935

PM7_Electronic_Energy_ev -32999.08042

PM7_Dipole_Debye 2.17329

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.072

PM7_LUMO_Energy_ev -0.051

PM7_COSMO_Area_square_ang 346.5

PM7_COSMO_Volue_cubic_ang 398.53

PM7_Electron_Affinity_ev 0.051

PM7_Ionization_Energy_ev 9.072

PM7_Energy_Gap_ev 9.021

PM7_Global_Hardness_ev 4.5105

PM7_Global_Softness_ev 0.2217049107637734

PM7_Chemical_Potential_ev -4.5615

PM7_Electronigativity_ev 4.5615

PM7_Back_Donation_Energy_ev -1.127625

PM7_Electrophilicity_ev 2.3065383272364484

OPENEYE_Name (6~{a}~{S},11~{a}~{S})-4-(3-methylbut-2-enyl)-6,11~{a}-dihydrobenzofuro[3,2-c]chromene-3,6~{a},9-triol

SMILES c1cc(c(c2c1C3C(c4ccc(cc4O3)O)(CO2)O)CC=C(C)C)O

Canonical_SMILES CC(=CCc1c(O)ccc2c1OC[C@@]1([C@H]2Oc2c1ccc(c2)O)O)C

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

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

AuxInfo 1/0/N:18,19,13,4,20,1,2,3,5,15,14,11,8,6,7,12,9,10,16,17,23,24,25,21,22/E:(1,2)/rA:45cCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;s1;s2;;s5d7;d6s8;s4d5;s3d8;;d13;;s6;s7s15s16;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:-1.7411,-.0096,0;-5.2332,-3.0344,0;-.8777,.4982,0;-6.1086,-2.5318,0;-5.232,-1.0097,0;-1.7353,-1.0096,0;-4.3605,-2.5303,0;.0037,-1.0053,0;-4.3573,-1.5169,0;-.8632,-1.5101,0;-6.1103,-1.5144,0;;1.7394,-1.9989,0;2.6036,-1.4957,0;-1.7342,-3.0343,0;-2.6075,-1.5147,0;-2.6094,-2.5281,0;3.4715,-1.9925,0;2.5999,-.4957,0;.8716,-1.5021,0;-.8564,-2.5285,0;-3.489,-1.0017,0;-6.9762,-1.0142,0;.8633,.5048,0;-3.0619,-4.2186,0;-2.1758,.2374,0;-5.2325,-3.5344,0;-.8815,.9982,0;-6.5411,-2.7827,0;-5.231,-.5097,0;1.7413,-2.4989,0;-1.4131,-3.4176,0;-2.0559,-3.4171,0;-2.607,-1.0147,0;3.2231,-2.4264,0;3.7199,-1.5586,0;3.9054,-2.2409,0;3.0999,-.4939,0;2.0999,-.4976,0;2.5981,.0043,0;1.12,-1.0682,0;.6232,-1.936,0;-7.4093,-1.2642,0;.8605,1.0048,0;-3.5449,-4.3481,0;

Duplicates ChEBI50036

mol2_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050000-0000050249/ChEBI50036.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050000-0000050249/ChEBI50036.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050000-0000050249/ChEBI50036.sdf

Formula	C₂₀H₂₀O₅
MW	340.38
InChIKey	NLHMQOCIFRDSNU-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	-154.69012
PM7_Total_Energy_ev	-4202.3935
PM7_Electronic_Energy_ev	-32999.08042
PM7_Dipole_Debye	2.17329
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.072
PM7_LUMO_Energy_ev	-0.051
PM7_COSMO_Area_square_ang	346.5
PM7_COSMO_Volue_cubic_ang	398.53
PM7_Electron_Affinity_ev	0.051
PM7_Ionization_Energy_ev	9.072
PM7_Energy_Gap_ev	9.021
PM7_Global_Hardness_ev	4.5105
PM7_Global_Softness_ev	0.2217049107637734
PM7_Chemical_Potential_ev	-4.5615
PM7_Electronigativity_ev	4.5615
PM7_Back_Donation_Energy_ev	-1.127625
PM7_Electrophilicity_ev	2.3065383272364484
OPENEYE_Name	(6~{a}~{S},11~{a}~{S})-4-(3-methylbut-2-enyl)-6,11~{a}-dihydrobenzofuro[3,2-c]chromene-3,6~{a},9-triol
SMILES	c1cc(c(c2c1C3C(c4ccc(cc4O3)O)(CO2)O)CC=C(C)C)O
Canonical_SMILES	CC(=CCc1c(O)ccc2c1OC[C@@]1([C@H]2Oc2c1ccc(c2)O)O)C
InChI	1/C20H20O5/c1-11(2)3-5-13-16(22)8-6-14-18(13)24-10-20(23)15-7-4-12(21)9-17(15)25-19(14)20/h3-4,6-9,19,21-23H,5,10H2,1-2H3
InChI_3D	1S/C20H20O5/c1-11(2)3-5-13-16(22)8-6-14-18(13)24-10-20(23)15-7-4-12(21)9-17(15)25-19(14)20/h3-4,6-9,19,21-23H,5,10H2,1-2H3/t19-,20+/m0/s1
AuxInfo	1/0/N:18,19,13,4,20,1,2,3,5,15,14,11,8,6,7,12,9,10,16,17,23,24,25,21,22/E:(1,2)/rA:45cCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;s1;s2;;s5d7;d6s8;s4d5;s3d8;;d13;;s6;s7s15s16;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:-1.7411,-.0096,0;-5.2332,-3.0344,0;-.8777,.4982,0;-6.1086,-2.5318,0;-5.232,-1.0097,0;-1.7353,-1.0096,0;-4.3605,-2.5303,0;.0037,-1.0053,0;-4.3573,-1.5169,0;-.8632,-1.5101,0;-6.1103,-1.5144,0;;1.7394,-1.9989,0;2.6036,-1.4957,0;-1.7342,-3.0343,0;-2.6075,-1.5147,0;-2.6094,-2.5281,0;3.4715,-1.9925,0;2.5999,-.4957,0;.8716,-1.5021,0;-.8564,-2.5285,0;-3.489,-1.0017,0;-6.9762,-1.0142,0;.8633,.5048,0;-3.0619,-4.2186,0;-2.1758,.2374,0;-5.2325,-3.5344,0;-.8815,.9982,0;-6.5411,-2.7827,0;-5.231,-.5097,0;1.7413,-2.4989,0;-1.4131,-3.4176,0;-2.0559,-3.4171,0;-2.607,-1.0147,0;3.2231,-2.4264,0;3.7199,-1.5586,0;3.9054,-2.2409,0;3.0999,-.4939,0;2.0999,-.4976,0;2.5981,.0043,0;1.12,-1.0682,0;.6232,-1.936,0;-7.4093,-1.2642,0;.8605,1.0048,0;-3.5449,-4.3481,0;
Duplicates	ChEBI50036
mol2_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050000-0000050249/ChEBI50036.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050000-0000050249/ChEBI50036.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050000-0000050249/ChEBI50036.sdf