CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186162 (100714)

Formula C₁₆H₁₀O₇

MW 314.25

InChIKey WOLQFWZOEYHATG-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 23

Number_Rings 4

Number_Bonds 36

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 7

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -0.38

logP 2.1748

PSA 120.36

MR 80.549

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -211.69914

PM7_Total_Energy_ev -4166.22669

PM7_Electronic_Energy_ev -27681.18056

PM7_Dipole_Debye 2.02531

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.858

PM7_LUMO_Energy_ev -1.267

PM7_COSMO_Area_square_ang 291.28

PM7_COSMO_Volue_cubic_ang 318.92

PM7_Electron_Affinity_ev 1.267

PM7_Ionization_Energy_ev 8.858

PM7_Energy_Gap_ev 7.591

PM7_Global_Hardness_ev 3.7955

PM7_Global_Softness_ev 0.26346989856408903

PM7_Chemical_Potential_ev -5.0625

PM7_Electronigativity_ev 5.0625

PM7_Back_Donation_Energy_ev -0.948875

PM7_Electrophilicity_ev 3.376222664998024

OPENEYE_Name 2,3,8,10-tetrahydroxy-5~{H}-isochromeno[4,3-b]chromen-7-one

SMILES c1c-2c(cc(c1O)O)COc3c2oc4cc(cc(c4c3=O)O)O

Canonical_SMILES Oc1cc(O)c2c(c1)oc1c(c2=O)OCc2c1cc(O)c(c2)O

InChI 1/C16H10O7/c17-7-2-11(20)13-12(3-7)23-15-8-4-10(19)9(18)1-6(8)5-22-16(15)14(13)21/h1-4,17-20H,5H2

InChI_3D 1S/C16H10O7/c17-7-2-11(20)13-12(3-7)23-15-8-4-10(19)9(18)1-6(8)5-22-16(15)14(13)21/h1-4,17-20H,5H2

AuxInfo 1/0/N:2,4,3,1,16,7,11,5,10,9,12,8,6,14,13,15,22,21,20,23,17,19,18/rA:33nCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHH/rB:;;;d1;;d2s5;d3s6;s1;s2d9;s3d4;s4d6;s5;s6;d13s14;s7;d14;s8s13;s15s16;s9;s10;s11;s12;s1;s2;s3;s4;s16;s16;s20;s21;s22;s23;/rC:-1.7588,.0143,0;-.0106,-1.0132,0;-5.2449,-.9818,0;-6.1156,-2.5002,0;-1.7617,-.9968,0;-4.3785,-2.5002,0;-.8877,-1.5106,0;-4.3742,-1.4914,0;-.874,.5136,0;;-6.1156,-1.4914,0;-5.2449,-2.9996,0;-2.6308,-1.4988,0;-3.5117,-3.0056,0;-2.6355,-2.5051,0;-.8964,-2.5132,0;-3.5161,-4.0056,0;-3.5031,-.9878,0;-1.771,-3.0096,0;-.8652,1.5136,0;.8705,.4921,0;-6.9831,-.994,0;-5.2438,-3.9996,0;-2.1902,.267,0;.4201,-1.2671,0;-5.2449,-.4818,0;-6.5483,-2.7508,0;-.4033,-2.4304,0;-.7291,-2.9844,0;-1.296,1.7673,0;.8751,.9921,0;-7.4154,-1.2452,0;-4.8105,-4.2491,0;

Duplicates ChEBI186162

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186162.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186162.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186162.sdf

Formula	C₁₆H₁₀O₇
MW	314.25
InChIKey	WOLQFWZOEYHATG-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	23
Number_Rings	4
Number_Bonds	36
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	7
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-0.38
logP	2.1748
PSA	120.36
MR	80.549
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-211.69914
PM7_Total_Energy_ev	-4166.22669
PM7_Electronic_Energy_ev	-27681.18056
PM7_Dipole_Debye	2.02531
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.858
PM7_LUMO_Energy_ev	-1.267
PM7_COSMO_Area_square_ang	291.28
PM7_COSMO_Volue_cubic_ang	318.92
PM7_Electron_Affinity_ev	1.267
PM7_Ionization_Energy_ev	8.858
PM7_Energy_Gap_ev	7.591
PM7_Global_Hardness_ev	3.7955
PM7_Global_Softness_ev	0.26346989856408903
PM7_Chemical_Potential_ev	-5.0625
PM7_Electronigativity_ev	5.0625
PM7_Back_Donation_Energy_ev	-0.948875
PM7_Electrophilicity_ev	3.376222664998024
OPENEYE_Name	2,3,8,10-tetrahydroxy-5~{H}-isochromeno[4,3-b]chromen-7-one
SMILES	c1c-2c(cc(c1O)O)COc3c2oc4cc(cc(c4c3=O)O)O
Canonical_SMILES	Oc1cc(O)c2c(c1)oc1c(c2=O)OCc2c1cc(O)c(c2)O
InChI	1/C16H10O7/c17-7-2-11(20)13-12(3-7)23-15-8-4-10(19)9(18)1-6(8)5-22-16(15)14(13)21/h1-4,17-20H,5H2
InChI_3D	1S/C16H10O7/c17-7-2-11(20)13-12(3-7)23-15-8-4-10(19)9(18)1-6(8)5-22-16(15)14(13)21/h1-4,17-20H,5H2
AuxInfo	1/0/N:2,4,3,1,16,7,11,5,10,9,12,8,6,14,13,15,22,21,20,23,17,19,18/rA:33nCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHH/rB:;;;d1;;d2s5;d3s6;s1;s2d9;s3d4;s4d6;s5;s6;d13s14;s7;d14;s8s13;s15s16;s9;s10;s11;s12;s1;s2;s3;s4;s16;s16;s20;s21;s22;s23;/rC:-1.7588,.0143,0;-.0106,-1.0132,0;-5.2449,-.9818,0;-6.1156,-2.5002,0;-1.7617,-.9968,0;-4.3785,-2.5002,0;-.8877,-1.5106,0;-4.3742,-1.4914,0;-.874,.5136,0;;-6.1156,-1.4914,0;-5.2449,-2.9996,0;-2.6308,-1.4988,0;-3.5117,-3.0056,0;-2.6355,-2.5051,0;-.8964,-2.5132,0;-3.5161,-4.0056,0;-3.5031,-.9878,0;-1.771,-3.0096,0;-.8652,1.5136,0;.8705,.4921,0;-6.9831,-.994,0;-5.2438,-3.9996,0;-2.1902,.267,0;.4201,-1.2671,0;-5.2449,-.4818,0;-6.5483,-2.7508,0;-.4033,-2.4304,0;-.7291,-2.9844,0;-1.296,1.7673,0;.8751,.9921,0;-7.4154,-1.2452,0;-4.8105,-4.2491,0;
Duplicates	ChEBI186162
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186162.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186162.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186162.sdf