CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI182034 (97331)

Formula C₁₃H₁₄O₆

MW 266.25

InChIKey NSSZSHIFBOBUKY-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 19

Number_Rings 3

Number_Bonds 35

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 3

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 -0.93

logP 0.4678

PSA 96.22

MR 64.2378

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -235.21321

PM7_Total_Energy_ev -3557.90645

PM7_Electronic_Energy_ev -23586.31552

PM7_Dipole_Debye 5.19538

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.273

PM7_LUMO_Energy_ev -0.047

PM7_COSMO_Area_square_ang 261.25

PM7_COSMO_Volue_cubic_ang 290.66

PM7_Electron_Affinity_ev 0.047

PM7_Ionization_Energy_ev 9.273

PM7_Energy_Gap_ev 9.226

PM7_Global_Hardness_ev 4.613

PM7_Global_Softness_ev 0.21677866897897247

PM7_Chemical_Potential_ev -4.66

PM7_Electronigativity_ev 4.66

PM7_Back_Donation_Energy_ev -1.15325

PM7_Electrophilicity_ev 2.3537394320398874

OPENEYE_Name (4~{S},4~{a}~{S},10~{a}~{R})-4,7,9-trihydroxy-4-methyl-3,4~{a},10,10~{a}-tetrahydropyrano[3,2-b]chromen-2-one

SMILES c1c2c(c(cc1O)O)CC3C(O2)C(CC(=O)O3)(C)O

Canonical_SMILES O=C1O[C@@H]2Cc3c(O)cc(cc3O[C@@H]2[C@@](C1)(C)O)O

InChI 1/C13H14O6/c1-13(17)5-11(16)18-10-4-7-8(15)2-6(14)3-9(7)19-12(10)13/h2-3,10,12,14-15,17H,4-5H2,1H3

InChI_3D 1S/C13H14O6/c1-13(17)5-11(16)18-10-4-7-8(15)2-6(14)3-9(7)19-12(10)13/h2-3,10,12,14-15,17H,4-5H2,1H3/t10-,12+,13+/m1/s1

AuxInfo 1/0/N:13,2,1,8,9,5,3,6,4,10,7,11,12,17,18,14,19,16,15/rA:33cCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHH/rB:;;d1s3;s1d2;s2d3;;s3;s7;s8;s10;s9s11;s12;d7;s4s11;s7s10;s5;s6;s12;s1;s2;s8;s8;s9;s9;s10;s11;s13;s13;s13;s17;s18;s19;/rC:.8679,1.5134,0;;1.7371,0,0;1.7358,1.0056,0;0,1.0056,0;.8679,-.4978,0;5.2158,.0003,0;2.6038,-.4989,0;5.2154,1.0084,0;3.4738,-.0003,0;3.4735,1.0078,0;4.3415,1.5149,0;3.6965,2.2791,0;6.0813,-.5006,0;2.6012,1.5123,0;4.3422,-.5013,0;-.8675,1.5031,0;.8676,-1.4978,0;5.4656,2.8561,0;.8679,2.0134,0;-.4327,-.2506,0;2.9245,-.8825,0;2.2823,-.8819,0;5.3869,1.4781,0;5.7078,.9214,0;3.0411,.2503,0;3.9072,.759,0;3.3144,1.9566,0;4.0786,2.6016,0;3.374,2.6612,0;-1.2998,1.2518,0;1.3005,-1.7479,0;5.2943,3.3259,0;

Duplicates ChEBI182034

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182034.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182034.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182034.sdf

Formula	C₁₃H₁₄O₆
MW	266.25
InChIKey	NSSZSHIFBOBUKY-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	19
Number_Rings	3
Number_Bonds	35
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	3
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	-0.93
logP	0.4678
PSA	96.22
MR	64.2378
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-235.21321
PM7_Total_Energy_ev	-3557.90645
PM7_Electronic_Energy_ev	-23586.31552
PM7_Dipole_Debye	5.19538
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.273
PM7_LUMO_Energy_ev	-0.047
PM7_COSMO_Area_square_ang	261.25
PM7_COSMO_Volue_cubic_ang	290.66
PM7_Electron_Affinity_ev	0.047
PM7_Ionization_Energy_ev	9.273
PM7_Energy_Gap_ev	9.226
PM7_Global_Hardness_ev	4.613
PM7_Global_Softness_ev	0.21677866897897247
PM7_Chemical_Potential_ev	-4.66
PM7_Electronigativity_ev	4.66
PM7_Back_Donation_Energy_ev	-1.15325
PM7_Electrophilicity_ev	2.3537394320398874
OPENEYE_Name	(4~{S},4~{a}~{S},10~{a}~{R})-4,7,9-trihydroxy-4-methyl-3,4~{a},10,10~{a}-tetrahydropyrano[3,2-b]chromen-2-one
SMILES	c1c2c(c(cc1O)O)CC3C(O2)C(CC(=O)O3)(C)O
Canonical_SMILES	O=C1O[C@@H]2Cc3c(O)cc(cc3O[C@@H]2[C@@](C1)(C)O)O
InChI	1/C13H14O6/c1-13(17)5-11(16)18-10-4-7-8(15)2-6(14)3-9(7)19-12(10)13/h2-3,10,12,14-15,17H,4-5H2,1H3
InChI_3D	1S/C13H14O6/c1-13(17)5-11(16)18-10-4-7-8(15)2-6(14)3-9(7)19-12(10)13/h2-3,10,12,14-15,17H,4-5H2,1H3/t10-,12+,13+/m1/s1
AuxInfo	1/0/N:13,2,1,8,9,5,3,6,4,10,7,11,12,17,18,14,19,16,15/rA:33cCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHH/rB:;;d1s3;s1d2;s2d3;;s3;s7;s8;s10;s9s11;s12;d7;s4s11;s7s10;s5;s6;s12;s1;s2;s8;s8;s9;s9;s10;s11;s13;s13;s13;s17;s18;s19;/rC:.8679,1.5134,0;;1.7371,0,0;1.7358,1.0056,0;0,1.0056,0;.8679,-.4978,0;5.2158,.0003,0;2.6038,-.4989,0;5.2154,1.0084,0;3.4738,-.0003,0;3.4735,1.0078,0;4.3415,1.5149,0;3.6965,2.2791,0;6.0813,-.5006,0;2.6012,1.5123,0;4.3422,-.5013,0;-.8675,1.5031,0;.8676,-1.4978,0;5.4656,2.8561,0;.8679,2.0134,0;-.4327,-.2506,0;2.9245,-.8825,0;2.2823,-.8819,0;5.3869,1.4781,0;5.7078,.9214,0;3.0411,.2503,0;3.9072,.759,0;3.3144,1.9566,0;4.0786,2.6016,0;3.374,2.6612,0;-1.2998,1.2518,0;1.3005,-1.7479,0;5.2943,3.3259,0;
Duplicates	ChEBI182034
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182034.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182034.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000182000-0000182249/ChEBI182034.sdf