CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI7607 (3403)

Formula C₂₀H₂₄O₉

MW 408.4

InChIKey HXCGUCZXPFBNRD-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 56

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 6

ONatoms 9

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 0.15

logP -0.3084

PSA 138.82

MR 99.8322

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -333.36778

PM7_Total_Energy_ev -5437.40938

PM7_Electronic_Energy_ev -44176.0006

PM7_Dipole_Debye 6.96154

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.188

PM7_LUMO_Energy_ev -0.971

PM7_COSMO_Area_square_ang 391.88

PM7_COSMO_Volue_cubic_ang 462.1

PM7_Electron_Affinity_ev 0.971

PM7_Ionization_Energy_ev 9.188

PM7_Energy_Gap_ev 8.217

PM7_Global_Hardness_ev 4.1085

PM7_Global_Softness_ev 0.24339783375927954

PM7_Chemical_Potential_ev -5.0795

PM7_Electronigativity_ev 5.0795

PM7_Back_Donation_Energy_ev -1.027125

PM7_Electrophilicity_ev 3.1399927284897164

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

SMILES c1c2c(cc3c1CC(O3)C(C)(C)OC4C(C(C(C(O4)CO)O)O)O)oc(=O)cc2

Canonical_SMILES OC[C@H]1O[C@@H](OC([C@@H]2Oc3c(C2)cc2c(c3)oc(=O)cc2)(C)C)[C@@H]([C@H]([C@@H]1O)O)O

InChI 1/C20H24O9/c1-20(2,29-19-18(25)17(24)16(23)13(8-21)28-19)14-6-10-5-9-3-4-15(22)27-11(9)7-12(10)26-14/h3-5,7,13-14,16-19,21,23-25H,6,8H2,1-2H3

InChI_3D 1S/C20H24O9/c1-20(2,29-19-18(25)17(24)16(23)13(8-21)28-19)14-6-10-5-9-3-4-15(22)27-11(9)7-12(10)26-14/h3-5,7,13-14,16-19,21,23-25H,6,8H2,1-2H3/t13-,14-,16-,17+,18-,19+/m1/s1

AuxInfo 1/0/N:17,18,7,8,1,10,2,19,3,4,5,6,15,14,9,12,11,13,16,20,28,21,26,25,27,23,22,24,29/E:(1,2)/rA:53cCCCCCCCCCCCCCCCCCCCCOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2s3;s2d4;s3;d7;s8;s4;;s11;s11;s10;s12;s13;;;s15;s14s17s18;d9;s5s9;s6s14;s15s16;s11;s12;s13;s19;s16s20;s1;s2;s7;s8;s10;s10;s11;s12;s13;s14;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s25;s26;s27;s28;/rC:2.6096,-.5114,0;2.6103,1.5028,0;1.7424,-.0104,0;3.4778,-.0124,0;1.7427,.9968,0;3.483,.9962,0;.8635,-.5044,0;;.005,1.0056,0;4.4354,-.3289,0;8.4672,-1.4245,0;9.0922,-.6438,0;7.4777,-1.2792,0;5.0324,.4839,0;8.7241,.2915,0;7.1096,-.3439,0;5.1136,1.8958,0;6.5255,1.8146,0;8.6857,2.0411,0;5.7789,1.1492,0;-.8597,1.5079,0;.8737,1.5068,0;4.4438,1.3027,0;7.7309,.4463,0;7.913,-3.0844,0;10.2489,-1.9571,0;5.7631,-1.6293,0;8.6637,3.0409,0;6.4443,.4027,0;2.609,-1.0114,0;2.6098,2.0028,0;.8593,-1.0044,0;-.4343,-.2478,0;4.8671,-.5811,0;4.2297,-.7846,0;8.9063,-1.6636,0;9.5189,-.3831,0;7.4916,-1.779,0;5.4022,.1474,0;9.2143,.3901,0;6.6837,-.6058,0;4.7403,1.5631,0;5.4869,2.2284,0;4.7809,2.2691,0;6.1928,2.1878,0;6.8582,1.4413,0;6.8988,2.1472,0;9.1856,2.0521,0;8.1858,2.0301,0;8.2445,-3.4587,0;10.739,-1.8585,0;5.6048,-2.1035,0;9.0912,3.3003,0;

Duplicates ChEBI7607;ChEBI132401

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/ChEBI7607.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/ChEBI7607.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/ChEBI7607.sdf

Formula	C₂₀H₂₄O₉
MW	408.4
InChIKey	HXCGUCZXPFBNRD-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	56
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	6
ONatoms	9
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	0.15
logP	-0.3084
PSA	138.82
MR	99.8322
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-333.36778
PM7_Total_Energy_ev	-5437.40938
PM7_Electronic_Energy_ev	-44176.0006
PM7_Dipole_Debye	6.96154
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.188
PM7_LUMO_Energy_ev	-0.971
PM7_COSMO_Area_square_ang	391.88
PM7_COSMO_Volue_cubic_ang	462.1
PM7_Electron_Affinity_ev	0.971
PM7_Ionization_Energy_ev	9.188
PM7_Energy_Gap_ev	8.217
PM7_Global_Hardness_ev	4.1085
PM7_Global_Softness_ev	0.24339783375927954
PM7_Chemical_Potential_ev	-5.0795
PM7_Electronigativity_ev	5.0795
PM7_Back_Donation_Energy_ev	-1.027125
PM7_Electrophilicity_ev	3.1399927284897164
OPENEYE_Name	(2~{R})-2-[1-methyl-1-[(2~{S},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-ethyl]-2,3-dihydrofuro[3,2-g]chromen-7-one
SMILES	c1c2c(cc3c1CC(O3)C(C)(C)OC4C(C(C(C(O4)CO)O)O)O)oc(=O)cc2
Canonical_SMILES	OC[C@H]1O[C@@H](OC([C@@H]2Oc3c(C2)cc2c(c3)oc(=O)cc2)(C)C)[C@@H]([C@H]([C@@H]1O)O)O
InChI	1/C20H24O9/c1-20(2,29-19-18(25)17(24)16(23)13(8-21)28-19)14-6-10-5-9-3-4-15(22)27-11(9)7-12(10)26-14/h3-5,7,13-14,16-19,21,23-25H,6,8H2,1-2H3
InChI_3D	1S/C20H24O9/c1-20(2,29-19-18(25)17(24)16(23)13(8-21)28-19)14-6-10-5-9-3-4-15(22)27-11(9)7-12(10)26-14/h3-5,7,13-14,16-19,21,23-25H,6,8H2,1-2H3/t13-,14-,16-,17+,18-,19+/m1/s1
AuxInfo	1/0/N:17,18,7,8,1,10,2,19,3,4,5,6,15,14,9,12,11,13,16,20,28,21,26,25,27,23,22,24,29/E:(1,2)/rA:53cCCCCCCCCCCCCCCCCCCCCOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2s3;s2d4;s3;d7;s8;s4;;s11;s11;s10;s12;s13;;;s15;s14s17s18;d9;s5s9;s6s14;s15s16;s11;s12;s13;s19;s16s20;s1;s2;s7;s8;s10;s10;s11;s12;s13;s14;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s25;s26;s27;s28;/rC:2.6096,-.5114,0;2.6103,1.5028,0;1.7424,-.0104,0;3.4778,-.0124,0;1.7427,.9968,0;3.483,.9962,0;.8635,-.5044,0;;.005,1.0056,0;4.4354,-.3289,0;8.4672,-1.4245,0;9.0922,-.6438,0;7.4777,-1.2792,0;5.0324,.4839,0;8.7241,.2915,0;7.1096,-.3439,0;5.1136,1.8958,0;6.5255,1.8146,0;8.6857,2.0411,0;5.7789,1.1492,0;-.8597,1.5079,0;.8737,1.5068,0;4.4438,1.3027,0;7.7309,.4463,0;7.913,-3.0844,0;10.2489,-1.9571,0;5.7631,-1.6293,0;8.6637,3.0409,0;6.4443,.4027,0;2.609,-1.0114,0;2.6098,2.0028,0;.8593,-1.0044,0;-.4343,-.2478,0;4.8671,-.5811,0;4.2297,-.7846,0;8.9063,-1.6636,0;9.5189,-.3831,0;7.4916,-1.779,0;5.4022,.1474,0;9.2143,.3901,0;6.6837,-.6058,0;4.7403,1.5631,0;5.4869,2.2284,0;4.7809,2.2691,0;6.1928,2.1878,0;6.8582,1.4413,0;6.8988,2.1472,0;9.1856,2.0521,0;8.1858,2.0301,0;8.2445,-3.4587,0;10.739,-1.8585,0;5.6048,-2.1035,0;9.0912,3.3003,0;
Duplicates	ChEBI7607;ChEBI132401
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/ChEBI7607.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/ChEBI7607.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007500-0000007749/ChEBI7607.sdf