CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190736_s0 (104638)

Formula C₂₀H₂₂O₁₂

MW 454.39

InChIKey KPJBFDHJYGCCJU-HXTKINSTNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 57

Rotat_Bonds 10

Unbranched_Chain 1

Chiral_Centers 7

ONatoms 12

HB_Donor 6

HB_Acceptor 8

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 12

Lipinski_Violations 2

XLogP3 0

XLogP -0.73

logP -1.3707

PSA 196.35

MR 103.366

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -442.16901

PM7_Total_Energy_ev -6295.8591

PM7_Electronic_Energy_ev -54426.97853

PM7_Dipole_Debye 9.07711

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.178

PM7_LUMO_Energy_ev -0.918

PM7_COSMO_Area_square_ang 396.29

PM7_COSMO_Volue_cubic_ang 484.86

PM7_Electron_Affinity_ev 0.918

PM7_Ionization_Energy_ev 9.178

PM7_Energy_Gap_ev 8.26

PM7_Global_Hardness_ev 4.13

PM7_Global_Softness_ev 0.24213075060532688

PM7_Chemical_Potential_ev -5.048

PM7_Electronigativity_ev 5.048

PM7_Back_Donation_Energy_ev -1.0325

PM7_Electrophilicity_ev 3.0850246973365616

OPENEYE_Name (2~{R},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-[[(2~{S},3~{S})-3-hydroxy-2-(1-hydroxy-1-methyl-ethyl)-7-oxo-2,3-dihydrofuro[3,2-g]chromen-9-yl]oxy]tetrahydropyran-2-carboxylic acid

SMILES c1c2c(c(c3c1C(C(O3)C(C)(C)O)O)OC4C(C(C(C(O4)C(=O)O)O)O)O)oc(=O)cc2

Canonical_SMILES O=c1ccc2c(o1)c(O[C@H]1O[C@@H](C(=O)O)[C@@H]([C@@H]([C@@H]1O)O)O)c1c(c2)[C@@H]([C@H](O1)C(O)(C)C)O

InChI 1/C20H22O12/c1-20(2,28)17-9(22)7-5-6-3-4-8(21)29-13(6)16(14(7)30-17)32-19-12(25)10(23)11(24)15(31-19)18(26)27/h3-5,9-12,15,17,19,22-25,28H,1-2H3,(H,26,27)/f/h26H

InChI_3D 1S/C20H22O12/c1-20(2,28)17-9(22)7-5-6-3-4-8(21)29-13(6)16(14(7)30-17)32-19-12(25)10(23)11(24)15(31-19)18(26)27/h3-5,9-12,15,17,19,22-25,28H,1-2H3,(H,26,27)/t9-,10-,11+,12-,15+,17-,19+/m0/s1

AuxInfo 1/1/N:18,19,7,8,1,2,3,9,11,14,13,15,4,5,12,6,16,10,17,20,21,27,29,28,30,22,26,31,23,24,25,32/E:(1,2)(26,27)/F:18,19,7,8,1,2,3,9,11,14,13,15,4,5,12,6,16,10,17,20,21,27,29,28,30,26,22,31,23,24,25,32/E:(1,2)/rA:54cCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s2;d7;s8;;s3;s10;s12;s13;s14;s11;s15;;;s16s18s19;d9;d10;s4s9;s5s16;s12s17;s10;s11;s13;s14;s15;s20;s6s17;s1;s7;s8;s11;s12;s13;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;s26;s27;s28;s29;s30;s31;/rC:2.6096,-.5114,0;1.7424,-.0104,0;3.4778,-.0124,0;1.7427,.9968,0;3.483,.9962,0;2.6103,1.5028,0;.8635,-.5044,0;;.005,1.0056,0;3.018,5.6444,0;4.4354,-.3289,0;2.0348,5.462,0;1.044,5.6317,0;.4073,4.8606,0;.7512,3.9216,0;5.0324,.4839,0;1.742,3.7519,0;5.6735,2.3948,0;7.0854,2.3136,0;6.3389,1.6482,0;-.8597,1.5079,0;3.6676,4.8841,0;.8737,1.5068,0;4.4438,1.3027,0;2.3888,4.5213,0;3.3517,6.5871,0;5.9464,-1.2117,0;-.4775,6.4962,0;-1.1048,3.9796,0;.7552,2.9216,0;7.0042,.9017,0;2.6085,3.2528,0;2.609,-1.0114,0;.8593,-1.0044,0;-.4343,-.2478,0;4.2297,-.7846,0;2.0313,5.962,0;1.2123,6.1025,0;.0836,5.2417,0;.2591,3.8333,0;5.4022,.1474,0;1.5724,3.2816,0;6.0468,2.7275,0;5.3002,2.0621,0;5.3408,2.7681,0;7.4181,1.9403,0;6.7527,2.6868,0;7.4587,2.6462,0;3.8433,6.6783,0;5.9439,-1.7117,0;-.481,6.9962,0;-1.5388,4.2278,0;.3232,2.6699,0;6.8473,.427,0;

Duplicates ChEBI190736_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190736_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190736_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190736_s0.sdf

Formula	C₂₀H₂₂O₁₂
MW	454.39
InChIKey	KPJBFDHJYGCCJU-HXTKINSTNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	57
Rotat_Bonds	10
Unbranched_Chain	1
Chiral_Centers	7
ONatoms	12
HB_Donor	6
HB_Acceptor	8
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	12
Lipinski_Violations	2
XLogP3	0
XLogP	-0.73
logP	-1.3707
PSA	196.35
MR	103.366
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-442.16901
PM7_Total_Energy_ev	-6295.8591
PM7_Electronic_Energy_ev	-54426.97853
PM7_Dipole_Debye	9.07711
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.178
PM7_LUMO_Energy_ev	-0.918
PM7_COSMO_Area_square_ang	396.29
PM7_COSMO_Volue_cubic_ang	484.86
PM7_Electron_Affinity_ev	0.918
PM7_Ionization_Energy_ev	9.178
PM7_Energy_Gap_ev	8.26
PM7_Global_Hardness_ev	4.13
PM7_Global_Softness_ev	0.24213075060532688
PM7_Chemical_Potential_ev	-5.048
PM7_Electronigativity_ev	5.048
PM7_Back_Donation_Energy_ev	-1.0325
PM7_Electrophilicity_ev	3.0850246973365616
OPENEYE_Name	(2~{R},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-[[(2~{S},3~{S})-3-hydroxy-2-(1-hydroxy-1-methyl-ethyl)-7-oxo-2,3-dihydrofuro[3,2-g]chromen-9-yl]oxy]tetrahydropyran-2-carboxylic acid
SMILES	c1c2c(c(c3c1C(C(O3)C(C)(C)O)O)OC4C(C(C(C(O4)C(=O)O)O)O)O)oc(=O)cc2
Canonical_SMILES	O=c1ccc2c(o1)c(O[C@H]1O[C@@H](C(=O)O)[C@@H]([C@@H]([C@@H]1O)O)O)c1c(c2)[C@@H]([C@H](O1)C(O)(C)C)O
InChI	1/C20H22O12/c1-20(2,28)17-9(22)7-5-6-3-4-8(21)29-13(6)16(14(7)30-17)32-19-12(25)10(23)11(24)15(31-19)18(26)27/h3-5,9-12,15,17,19,22-25,28H,1-2H3,(H,26,27)/f/h26H
InChI_3D	1S/C20H22O12/c1-20(2,28)17-9(22)7-5-6-3-4-8(21)29-13(6)16(14(7)30-17)32-19-12(25)10(23)11(24)15(31-19)18(26)27/h3-5,9-12,15,17,19,22-25,28H,1-2H3,(H,26,27)/t9-,10-,11+,12-,15+,17-,19+/m0/s1
AuxInfo	1/1/N:18,19,7,8,1,2,3,9,11,14,13,15,4,5,12,6,16,10,17,20,21,27,29,28,30,22,26,31,23,24,25,32/E:(1,2)(26,27)/F:18,19,7,8,1,2,3,9,11,14,13,15,4,5,12,6,16,10,17,20,21,27,29,28,30,26,22,31,23,24,25,32/E:(1,2)/rA:54cCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s2;d7;s8;;s3;s10;s12;s13;s14;s11;s15;;;s16s18s19;d9;d10;s4s9;s5s16;s12s17;s10;s11;s13;s14;s15;s20;s6s17;s1;s7;s8;s11;s12;s13;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;s26;s27;s28;s29;s30;s31;/rC:2.6096,-.5114,0;1.7424,-.0104,0;3.4778,-.0124,0;1.7427,.9968,0;3.483,.9962,0;2.6103,1.5028,0;.8635,-.5044,0;;.005,1.0056,0;3.018,5.6444,0;4.4354,-.3289,0;2.0348,5.462,0;1.044,5.6317,0;.4073,4.8606,0;.7512,3.9216,0;5.0324,.4839,0;1.742,3.7519,0;5.6735,2.3948,0;7.0854,2.3136,0;6.3389,1.6482,0;-.8597,1.5079,0;3.6676,4.8841,0;.8737,1.5068,0;4.4438,1.3027,0;2.3888,4.5213,0;3.3517,6.5871,0;5.9464,-1.2117,0;-.4775,6.4962,0;-1.1048,3.9796,0;.7552,2.9216,0;7.0042,.9017,0;2.6085,3.2528,0;2.609,-1.0114,0;.8593,-1.0044,0;-.4343,-.2478,0;4.2297,-.7846,0;2.0313,5.962,0;1.2123,6.1025,0;.0836,5.2417,0;.2591,3.8333,0;5.4022,.1474,0;1.5724,3.2816,0;6.0468,2.7275,0;5.3002,2.0621,0;5.3408,2.7681,0;7.4181,1.9403,0;6.7527,2.6868,0;7.4587,2.6462,0;3.8433,6.6783,0;5.9439,-1.7117,0;-.481,6.9962,0;-1.5388,4.2278,0;.3232,2.6699,0;6.8473,.427,0;
Duplicates	ChEBI190736_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190736_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190736_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190500-0000190749/ChEBI190736_s0.sdf