CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185651_s0 (100253)

Formula C₁₆H₁₀O₇

MW 314.25

InChIKey KTGIGCXEXRYMMK-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 1

ONatoms 7

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -0.38

logP 1.9601

PSA 120.36

MR 79.6878

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -203.81599

PM7_Total_Energy_ev -4165.99695

PM7_Electronic_Energy_ev -27783.37403

PM7_Dipole_Debye 1.29915

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.93

PM7_LUMO_Energy_ev -1.176

PM7_COSMO_Area_square_ang 294.13

PM7_COSMO_Volue_cubic_ang 323.13

PM7_Electron_Affinity_ev 1.176

PM7_Ionization_Energy_ev 8.93

PM7_Energy_Gap_ev 7.754

PM7_Global_Hardness_ev 3.877

PM7_Global_Softness_ev 0.25793139025019346

PM7_Chemical_Potential_ev -5.053

PM7_Electronigativity_ev 5.053

PM7_Back_Donation_Energy_ev -0.96925

PM7_Electrophilicity_ev 3.2928564611813256

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

SMILES c1cc(cc2c1c(=O)c3c(o2)-c4cc(c(cc4C(O3)O)O)O)O

Canonical_SMILES Oc1ccc2c(c1)oc1c(c2=O)O[C@H](c2c1cc(O)c(c2)O)O

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

InChI_3D 1S/C16H10O7/c17-6-1-2-7-12(3-6)22-14-8-4-10(18)11(19)5-9(8)16(21)23-15(14)13(7)20/h1-5,16-19,21H/t16-/m1/s1

AuxInfo 1/0/N:2,1,5,3,4,10,6,7,8,11,12,9,14,13,15,16,20,21,22,17,23,18,19/rA:33cCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHH/rB:d1;;;;s1;d3;d4s7;s5d6;s2d5;s3;s4d11;s7;s6;d13s14;s8;d14;s9s13;s15s16;s10;s11;s12;s16;s1;s2;s3;s4;s5;s16;s20;s21;s22;s23;/rC:-5.2449,-2.9996,0;-6.1156,-2.5002,0;-1.7588,.0143,0;-.0106,-1.0132,0;-5.2449,-.9818,0;-4.3785,-2.5002,0;-1.7617,-.9968,0;-.8877,-1.5106,0;-4.3742,-1.4914,0;-6.1156,-1.4914,0;-.874,.5136,0;;-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;-6.9831,-.994,0;-.8652,1.5136,0;.8705,.4921,0;.0898,-2.3477,0;-5.2444,-3.4996,0;-6.5483,-2.7508,0;-2.1902,.267,0;.4201,-1.2671,0;-5.2449,-.4818,0;-.7291,-2.9844,0;-7.4154,-1.2452,0;-1.296,1.7673,0;.8751,.9921,0;.408,-2.7333,0;

Duplicates ChEBI185651_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185651_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185651_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185651_s0.sdf

Formula	C₁₆H₁₀O₇
MW	314.25
InChIKey	KTGIGCXEXRYMMK-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	1
ONatoms	7
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-0.38
logP	1.9601
PSA	120.36
MR	79.6878
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-203.81599
PM7_Total_Energy_ev	-4165.99695
PM7_Electronic_Energy_ev	-27783.37403
PM7_Dipole_Debye	1.29915
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.93
PM7_LUMO_Energy_ev	-1.176
PM7_COSMO_Area_square_ang	294.13
PM7_COSMO_Volue_cubic_ang	323.13
PM7_Electron_Affinity_ev	1.176
PM7_Ionization_Energy_ev	8.93
PM7_Energy_Gap_ev	7.754
PM7_Global_Hardness_ev	3.877
PM7_Global_Softness_ev	0.25793139025019346
PM7_Chemical_Potential_ev	-5.053
PM7_Electronigativity_ev	5.053
PM7_Back_Donation_Energy_ev	-0.96925
PM7_Electrophilicity_ev	3.2928564611813256
OPENEYE_Name	(5~{R})-2,3,5,10-tetrahydroxy-5~{H}-isochromeno[4,3-b]chromen-7-one
SMILES	c1cc(cc2c1c(=O)c3c(o2)-c4cc(c(cc4C(O3)O)O)O)O
Canonical_SMILES	Oc1ccc2c(c1)oc1c(c2=O)O[C@H](c2c1cc(O)c(c2)O)O
InChI	1/C16H10O7/c17-6-1-2-7-12(3-6)22-14-8-4-10(18)11(19)5-9(8)16(21)23-15(14)13(7)20/h1-5,16-19,21H
InChI_3D	1S/C16H10O7/c17-6-1-2-7-12(3-6)22-14-8-4-10(18)11(19)5-9(8)16(21)23-15(14)13(7)20/h1-5,16-19,21H/t16-/m1/s1
AuxInfo	1/0/N:2,1,5,3,4,10,6,7,8,11,12,9,14,13,15,16,20,21,22,17,23,18,19/rA:33cCCCCCCCCCCCCCCCCOOOOOOOHHHHHHHHHH/rB:d1;;;;s1;d3;d4s7;s5d6;s2d5;s3;s4d11;s7;s6;d13s14;s8;d14;s9s13;s15s16;s10;s11;s12;s16;s1;s2;s3;s4;s5;s16;s20;s21;s22;s23;/rC:-5.2449,-2.9996,0;-6.1156,-2.5002,0;-1.7588,.0143,0;-.0106,-1.0132,0;-5.2449,-.9818,0;-4.3785,-2.5002,0;-1.7617,-.9968,0;-.8877,-1.5106,0;-4.3742,-1.4914,0;-6.1156,-1.4914,0;-.874,.5136,0;;-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;-6.9831,-.994,0;-.8652,1.5136,0;.8705,.4921,0;.0898,-2.3477,0;-5.2444,-3.4996,0;-6.5483,-2.7508,0;-2.1902,.267,0;.4201,-1.2671,0;-5.2449,-.4818,0;-.7291,-2.9844,0;-7.4154,-1.2452,0;-1.296,1.7673,0;.8751,.9921,0;.408,-2.7333,0;
Duplicates	ChEBI185651_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185651_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185651_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185651_s0.sdf