CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI181746 (97174)

Formula C₁₄H₁₂O₆

MW 276.25

InChIKey BXYXWVCTYIQPAI-HCKMINDGNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 20

Number_Rings 3

Number_Bonds 34

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 6

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 0.01

logP 1.3248

PSA 96.22

MR 68.4688

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -190.45841

PM7_Total_Energy_ev -3652.40385

PM7_Electronic_Energy_ev -23722.24031

PM7_Dipole_Debye 2.60482

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.161

PM7_LUMO_Energy_ev -0.898

PM7_COSMO_Area_square_ang 275.05

PM7_COSMO_Volue_cubic_ang 298.38

PM7_Electron_Affinity_ev 0.898

PM7_Ionization_Energy_ev 9.161

PM7_Energy_Gap_ev 8.263

PM7_Global_Hardness_ev 4.1315

PM7_Global_Softness_ev 0.2420428415829602

PM7_Chemical_Potential_ev -5.0295

PM7_Electronigativity_ev 5.0295

PM7_Back_Donation_Energy_ev -1.032875

PM7_Electrophilicity_ev 3.0613421578119326

OPENEYE_Name (4~{a}~{R},10~{a}~{R})-7,9-dihydroxy-4-methylene-10,10~{a}-dihydro-4~{a}~{H}-pyrano[3,2-b]chromene-2-carboxylic acid

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

Canonical_SMILES Oc1cc(O)c2c(c1)O[C@H]1[C@@H](C2)OC(=CC1=C)C(=O)O

InChI 1/C14H12O6/c1-6-2-12(14(17)18)19-11-5-8-9(16)3-7(15)4-10(8)20-13(6)11/h2-4,11,13,15-16H,1,5H2,(H,17,18)/f/h17H

InChI_3D 1S/C14H12O6/c1-6-2-12(14(17)18)19-11-5-8-9(16)3-7(15)4-10(8)20-13(6)11/h2-4,11,13,15-16H,1,5H2,(H,17,18)/t11-,13-/m1/s1

AuxInfo 1/1/N:10,7,2,1,12,9,5,3,6,4,14,8,13,11,18,19,15,20,17,16/E:(17,18)/F:10,7,2,1,12,9,5,3,6,4,14,8,13,11,18,19,20,15,17,16/rA:32cCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHH/rB:;;d1s3;s1d2;s2d3;;d7;s7;d9;s8;s3;s9;s12s13;d11;s4s13;s8s14;s5;s6;s11;s1;s2;s7;s10;s10;s12;s12;s13;s14;s18;s19;s20;/rC:.8679,-.4978,0;0,1.0056,0;1.7358,1.0056,0;1.7371,0,0;;.8679,1.5134,0;5.2158,.0003,0;5.2154,1.0084,0;4.3422,-.5013,0;4.3412,-1.5013,0;6.0817,1.5078,0;2.6012,1.5123,0;3.4738,-.0003,0;3.4735,1.0078,0;6.9475,1.0073,0;2.6038,-.4989,0;4.3415,1.5149,0;-.8653,-.5012,0;.8679,2.5134,0;6.0824,2.5078,0;.8677,-.9978,0;-.4337,1.2543,0;5.6486,-.2501,0;4.7739,-1.7517,0;3.9079,-1.7509,0;2.2783,1.8941,0;2.922,1.8958,0;3.4731,-.5003,0;3.9072,.759,0;-.8646,-1.0012,0;.4349,2.7634,0;6.5156,2.7576,0;

Duplicates ChEBI181746

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181746.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181746.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181746.sdf

Formula	C₁₄H₁₂O₆
MW	276.25
InChIKey	BXYXWVCTYIQPAI-HCKMINDGNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	20
Number_Rings	3
Number_Bonds	34
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	6
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	0.01
logP	1.3248
PSA	96.22
MR	68.4688
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-190.45841
PM7_Total_Energy_ev	-3652.40385
PM7_Electronic_Energy_ev	-23722.24031
PM7_Dipole_Debye	2.60482
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.161
PM7_LUMO_Energy_ev	-0.898
PM7_COSMO_Area_square_ang	275.05
PM7_COSMO_Volue_cubic_ang	298.38
PM7_Electron_Affinity_ev	0.898
PM7_Ionization_Energy_ev	9.161
PM7_Energy_Gap_ev	8.263
PM7_Global_Hardness_ev	4.1315
PM7_Global_Softness_ev	0.2420428415829602
PM7_Chemical_Potential_ev	-5.0295
PM7_Electronigativity_ev	5.0295
PM7_Back_Donation_Energy_ev	-1.032875
PM7_Electrophilicity_ev	3.0613421578119326
OPENEYE_Name	(4~{a}~{R},10~{a}~{R})-7,9-dihydroxy-4-methylene-10,10~{a}-dihydro-4~{a}~{H}-pyrano[3,2-b]chromene-2-carboxylic acid
SMILES	c1c2c(c(cc1O)O)CC3C(O2)C(=C)C=C(O3)C(=O)O
Canonical_SMILES	Oc1cc(O)c2c(c1)O[C@H]1[C@@H](C2)OC(=CC1=C)C(=O)O
InChI	1/C14H12O6/c1-6-2-12(14(17)18)19-11-5-8-9(16)3-7(15)4-10(8)20-13(6)11/h2-4,11,13,15-16H,1,5H2,(H,17,18)/f/h17H
InChI_3D	1S/C14H12O6/c1-6-2-12(14(17)18)19-11-5-8-9(16)3-7(15)4-10(8)20-13(6)11/h2-4,11,13,15-16H,1,5H2,(H,17,18)/t11-,13-/m1/s1
AuxInfo	1/1/N:10,7,2,1,12,9,5,3,6,4,14,8,13,11,18,19,15,20,17,16/E:(17,18)/F:10,7,2,1,12,9,5,3,6,4,14,8,13,11,18,19,20,15,17,16/rA:32cCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHH/rB:;;d1s3;s1d2;s2d3;;d7;s7;d9;s8;s3;s9;s12s13;d11;s4s13;s8s14;s5;s6;s11;s1;s2;s7;s10;s10;s12;s12;s13;s14;s18;s19;s20;/rC:.8679,-.4978,0;0,1.0056,0;1.7358,1.0056,0;1.7371,0,0;;.8679,1.5134,0;5.2158,.0003,0;5.2154,1.0084,0;4.3422,-.5013,0;4.3412,-1.5013,0;6.0817,1.5078,0;2.6012,1.5123,0;3.4738,-.0003,0;3.4735,1.0078,0;6.9475,1.0073,0;2.6038,-.4989,0;4.3415,1.5149,0;-.8653,-.5012,0;.8679,2.5134,0;6.0824,2.5078,0;.8677,-.9978,0;-.4337,1.2543,0;5.6486,-.2501,0;4.7739,-1.7517,0;3.9079,-1.7509,0;2.2783,1.8941,0;2.922,1.8958,0;3.4731,-.5003,0;3.9072,.759,0;-.8646,-1.0012,0;.4349,2.7634,0;6.5156,2.7576,0;
Duplicates	ChEBI181746
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181746.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181746.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000181500-0000181749/ChEBI181746.sdf