CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193182 (106564)

Formula C₁₇H₁₄O₄

MW 282.3

InChIKey FLEXCYTURSFUNC-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 21

Number_Rings 4

Number_Bonds 38

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.17

logP 4.0094

PSA 40.83

MR 79.171

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -73.92764

PM7_Total_Energy_ev -3456.28394

PM7_Electronic_Energy_ev -23153.93553

PM7_Dipole_Debye 2.92369

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.123

PM7_LUMO_Energy_ev -0.599

PM7_COSMO_Area_square_ang 296.15

PM7_COSMO_Volue_cubic_ang 318.83

PM7_Electron_Affinity_ev 0.599

PM7_Ionization_Energy_ev 8.123

PM7_Energy_Gap_ev 7.524

PM7_Global_Hardness_ev 3.762

PM7_Global_Softness_ev 0.2658160552897395

PM7_Chemical_Potential_ev -4.361

PM7_Electronigativity_ev 4.361

PM7_Back_Donation_Energy_ev -0.9405

PM7_Electrophilicity_ev 2.527687533227007

OPENEYE_Name 3,9-dimethoxy-6~{H}-benzofuro[3,2-c]chromene

SMILES c1cc(cc2c1c3c(o2)-c4ccc(cc4OC3)OC)OC

Canonical_SMILES COc1ccc2c(c1)OCc1c2oc2c1ccc(c2)OC

InChI 1/C17H14O4/c1-18-10-4-6-13-15(7-10)20-9-14-12-5-3-11(19-2)8-16(12)21-17(13)14/h3-8H,9H2,1-2H3

InChI_3D 1S/C17H14O4/c1-18-10-4-6-13-15(7-10)20-9-14-12-5-3-11(19-2)8-16(12)21-17(13)14/h3-8H,9H2,1-2H3

AuxInfo 1/0/N:17,16,3,4,1,2,6,5,15,13,12,7,8,9,11,10,14,21,20,19,18/rA:35nCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHH/rB:;d1;d2;;;s1;s2;s7;s5d7;s6d8;s3d5;s4d6;s8d9;s9;;;s10s14;s11s15;s12s16;s13s17;s1;s2;s3;s4;s5;s6;s15;s15;s16;s16;s16;s17;s17;s17;/rC:-5.2332,-3.0344,0;-1.7411,-.0096,0;-6.1086,-2.5318,0;-.8777,.4982,0;-5.232,-1.0097,0;.0037,-1.0053,0;-4.3605,-2.5303,0;-1.7353,-1.0096,0;-2.6094,-2.5281,0;-4.3573,-1.5169,0;-.8632,-1.5101,0;-6.1103,-1.5144,0;;-2.6075,-1.5147,0;-1.7342,-3.0343,0;-7.8424,-1.5141,0;1.732,.0095,0;-3.489,-1.0017,0;-.8564,-2.5285,0;-6.9762,-1.0142,0;.8633,.5048,0;-5.2325,-3.5344,0;-2.1758,.2374,0;-6.5411,-2.7827,0;-.8815,.9982,0;-5.231,-.5097,0;.4376,-1.2537,0;-1.4131,-3.4176,0;-2.0559,-3.4171,0;-7.5924,-1.9471,0;-8.0923,-1.081,0;-8.2754,-1.764,0;1.9796,.4439,0;1.4844,-.4248,0;2.1664,-.2381,0;

Duplicates ChEBI193182

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193182.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193182.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193182.sdf

Formula	C₁₇H₁₄O₄
MW	282.3
InChIKey	FLEXCYTURSFUNC-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	21
Number_Rings	4
Number_Bonds	38
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.17
logP	4.0094
PSA	40.83
MR	79.171
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-73.92764
PM7_Total_Energy_ev	-3456.28394
PM7_Electronic_Energy_ev	-23153.93553
PM7_Dipole_Debye	2.92369
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.123
PM7_LUMO_Energy_ev	-0.599
PM7_COSMO_Area_square_ang	296.15
PM7_COSMO_Volue_cubic_ang	318.83
PM7_Electron_Affinity_ev	0.599
PM7_Ionization_Energy_ev	8.123
PM7_Energy_Gap_ev	7.524
PM7_Global_Hardness_ev	3.762
PM7_Global_Softness_ev	0.2658160552897395
PM7_Chemical_Potential_ev	-4.361
PM7_Electronigativity_ev	4.361
PM7_Back_Donation_Energy_ev	-0.9405
PM7_Electrophilicity_ev	2.527687533227007
OPENEYE_Name	3,9-dimethoxy-6~{H}-benzofuro[3,2-c]chromene
SMILES	c1cc(cc2c1c3c(o2)-c4ccc(cc4OC3)OC)OC
Canonical_SMILES	COc1ccc2c(c1)OCc1c2oc2c1ccc(c2)OC
InChI	1/C17H14O4/c1-18-10-4-6-13-15(7-10)20-9-14-12-5-3-11(19-2)8-16(12)21-17(13)14/h3-8H,9H2,1-2H3
InChI_3D	1S/C17H14O4/c1-18-10-4-6-13-15(7-10)20-9-14-12-5-3-11(19-2)8-16(12)21-17(13)14/h3-8H,9H2,1-2H3
AuxInfo	1/0/N:17,16,3,4,1,2,6,5,15,13,12,7,8,9,11,10,14,21,20,19,18/rA:35nCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHH/rB:;d1;d2;;;s1;s2;s7;s5d7;s6d8;s3d5;s4d6;s8d9;s9;;;s10s14;s11s15;s12s16;s13s17;s1;s2;s3;s4;s5;s6;s15;s15;s16;s16;s16;s17;s17;s17;/rC:-5.2332,-3.0344,0;-1.7411,-.0096,0;-6.1086,-2.5318,0;-.8777,.4982,0;-5.232,-1.0097,0;.0037,-1.0053,0;-4.3605,-2.5303,0;-1.7353,-1.0096,0;-2.6094,-2.5281,0;-4.3573,-1.5169,0;-.8632,-1.5101,0;-6.1103,-1.5144,0;;-2.6075,-1.5147,0;-1.7342,-3.0343,0;-7.8424,-1.5141,0;1.732,.0095,0;-3.489,-1.0017,0;-.8564,-2.5285,0;-6.9762,-1.0142,0;.8633,.5048,0;-5.2325,-3.5344,0;-2.1758,.2374,0;-6.5411,-2.7827,0;-.8815,.9982,0;-5.231,-.5097,0;.4376,-1.2537,0;-1.4131,-3.4176,0;-2.0559,-3.4171,0;-7.5924,-1.9471,0;-8.0923,-1.081,0;-8.2754,-1.764,0;1.9796,.4439,0;1.4844,-.4248,0;2.1664,-.2381,0;
Duplicates	ChEBI193182
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193182.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193182.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193182.sdf