CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI177606_s0 (93870)

Formula C₁₁H₁₂O₆

MW 240.21

InChIKey ZLLQQKITWRWKTD-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 30

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 6

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.08

logP 0.6987

PSA 96.22

MR 57.0803

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -221.74815

PM7_Total_Energy_ev -3284.38726

PM7_Electronic_Energy_ev -20223.14638

PM7_Dipole_Debye 7.22883

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.557

PM7_LUMO_Energy_ev -0.898

PM7_COSMO_Area_square_ang 237.69

PM7_COSMO_Volue_cubic_ang 259.72

PM7_Electron_Affinity_ev 0.898

PM7_Ionization_Energy_ev 9.557

PM7_Energy_Gap_ev 8.659

PM7_Global_Hardness_ev 4.3295

PM7_Global_Softness_ev 0.23097355352812102

PM7_Chemical_Potential_ev -5.2275

PM7_Electronigativity_ev 5.2275

PM7_Back_Donation_Energy_ev -1.082375

PM7_Electrophilicity_ev 3.1558789987296456

OPENEYE_Name (3~{R},4~{S})-4,6,8-trihydroxy-7-methoxy-3-methyl-isochroman-1-one

SMILES c1c2c(c(c(c1O)OC)O)C(=O)OC(C2O)C

Canonical_SMILES COc1c(O)cc2c(c1O)C(=O)O[C@@H]([C@H]2O)C

InChI 1/C11H12O6/c1-4-8(13)5-3-6(12)10(16-2)9(14)7(5)11(15)17-4/h3-4,8,12-14H,1-2H3

InChI_3D 1S/C11H12O6/c1-4-8(13)5-3-6(12)10(16-2)9(14)7(5)11(15)17-4/h3-4,8,12-14H,1-2H3/t4-,8-/m1/s1

AuxInfo 1/0/N:10,11,1,9,3,4,2,8,5,6,7,14,16,15,12,17,13/rA:29cCCCCCCCCCCCOOOOOOHHHHHHHHHHHH/rB:;d1s2;s1;d2;d4s5;s2;s3;s8;s9;;d7;s7s9;s4;s5;s8;s6s11;s1;s8;s9;s10;s10;s10;s11;s11;s11;s14;s15;s16;/rC:.868,-.4978,0;1.7374,1.0057,0;1.736,-.0012,0;;.868,1.5138,0;0,1.0057,0;2.6052,1.5109,0;2.6026,-.5032,0;3.4761,-.0036,0;5.2002,.2965,0;-1.732,1.0005,0;2.6051,2.5109,0;3.4774,1.0034,0;-.8653,-.5013,0;.8676,2.5138,0;3.7232,-1.8474,0;-.8675,1.5031,0;.8677,-.9978,0;2.2803,-.8855,0;3.6456,-.474,0;5.1144,.7891,0;5.2859,-.1961,0;5.6928,.3822,0;-1.4807,.5682,0;-1.9833,1.4328,0;-2.1643,.7492,0;-.8646,-1.0013,0;.4345,2.7636,0;3.5507,-2.3167,0;

Duplicates ChEBI177606_s0;ChEBI189520

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177606_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177606_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177606_s0.sdf

Formula	C₁₁H₁₂O₆
MW	240.21
InChIKey	ZLLQQKITWRWKTD-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	30
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	6
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.08
logP	0.6987
PSA	96.22
MR	57.0803
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-221.74815
PM7_Total_Energy_ev	-3284.38726
PM7_Electronic_Energy_ev	-20223.14638
PM7_Dipole_Debye	7.22883
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.557
PM7_LUMO_Energy_ev	-0.898
PM7_COSMO_Area_square_ang	237.69
PM7_COSMO_Volue_cubic_ang	259.72
PM7_Electron_Affinity_ev	0.898
PM7_Ionization_Energy_ev	9.557
PM7_Energy_Gap_ev	8.659
PM7_Global_Hardness_ev	4.3295
PM7_Global_Softness_ev	0.23097355352812102
PM7_Chemical_Potential_ev	-5.2275
PM7_Electronigativity_ev	5.2275
PM7_Back_Donation_Energy_ev	-1.082375
PM7_Electrophilicity_ev	3.1558789987296456
OPENEYE_Name	(3~{R},4~{S})-4,6,8-trihydroxy-7-methoxy-3-methyl-isochroman-1-one
SMILES	c1c2c(c(c(c1O)OC)O)C(=O)OC(C2O)C
Canonical_SMILES	COc1c(O)cc2c(c1O)C(=O)O[C@@H]([C@H]2O)C
InChI	1/C11H12O6/c1-4-8(13)5-3-6(12)10(16-2)9(14)7(5)11(15)17-4/h3-4,8,12-14H,1-2H3
InChI_3D	1S/C11H12O6/c1-4-8(13)5-3-6(12)10(16-2)9(14)7(5)11(15)17-4/h3-4,8,12-14H,1-2H3/t4-,8-/m1/s1
AuxInfo	1/0/N:10,11,1,9,3,4,2,8,5,6,7,14,16,15,12,17,13/rA:29cCCCCCCCCCCCOOOOOOHHHHHHHHHHHH/rB:;d1s2;s1;d2;d4s5;s2;s3;s8;s9;;d7;s7s9;s4;s5;s8;s6s11;s1;s8;s9;s10;s10;s10;s11;s11;s11;s14;s15;s16;/rC:.868,-.4978,0;1.7374,1.0057,0;1.736,-.0012,0;;.868,1.5138,0;0,1.0057,0;2.6052,1.5109,0;2.6026,-.5032,0;3.4761,-.0036,0;5.2002,.2965,0;-1.732,1.0005,0;2.6051,2.5109,0;3.4774,1.0034,0;-.8653,-.5013,0;.8676,2.5138,0;3.7232,-1.8474,0;-.8675,1.5031,0;.8677,-.9978,0;2.2803,-.8855,0;3.6456,-.474,0;5.1144,.7891,0;5.2859,-.1961,0;5.6928,.3822,0;-1.4807,.5682,0;-1.9833,1.4328,0;-2.1643,.7492,0;-.8646,-1.0013,0;.4345,2.7636,0;3.5507,-2.3167,0;
Duplicates	ChEBI177606_s0;ChEBI189520
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177606_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177606_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177500-0000177749/ChEBI177606_s0.sdf