CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI9176_m1 (4139)

Formula C₁₂H₁₇O₁₀

MW 321.26

InChIKey PBUKNNGDHZLXKG-ZCFBDJPDNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 40

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 41

Rotat_Bonds 9

Unbranched_Chain 1

Chiral_Centers 8

ONatoms 10

HB_Donor 6

HB_Acceptor 7

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 9

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP -2.11

logP -3.1229

PSA 166.14

MR 65.9318

ABS 0.11

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -453.53091

PM7_Total_Energy_ev -4658.0501

PM7_Electronic_Energy_ev -33116.23011

PM7_Dipole_Debye 11.74996

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.752

PM7_LUMO_Energy_ev 3.555

PM7_COSMO_Area_square_ang 295.33

PM7_COSMO_Volue_cubic_ang 343.47

PM7_Electron_Affinity_ev -3.555

PM7_Ionization_Energy_ev 5.752

PM7_Energy_Gap_ev 9.307

PM7_Global_Hardness_ev 4.6535

PM7_Global_Softness_ev 0.21489201676157732

PM7_Chemical_Potential_ev -1.0985

PM7_Electronigativity_ev 1.0985

PM7_Back_Donation_Energy_ev -1.163375

PM7_Electrophilicity_ev 0.12965534006661653

OPENEYE_Name (2~{S},3~{R},4~{S})-3,4-dihydroxy-2-[(2~{S},3~{R},4~{R},5~{R},6~{S})-2,4,5-trihydroxy-6-methyl-tetrahydropyran-3-yl]oxy-3,4-dihydro-2~{H}-pyran-6-carboxylate

SMILES C1=C(OC(C(C1O)O)OC2C(C(C(OC2O)C)O)O)C(=O)[O-]

Canonical_SMILES O[C@H]1C=C(O[C@@H]([C@@H]1O)O[C@H]1[C@@H](O)O[C@H]([C@@H]([C@H]1O)O)C)C(=O)O

InChI 1/C12H18O10/c1-3-6(14)8(16)9(11(19)20-3)22-12-7(15)4(13)2-5(21-12)10(17)18/h2-4,6-9,11-16,19H,1H3,(H,17,18)/p-1/fC12H17O10/q-1

InChI_3D 1S/C12H18O10/c1-3-6(14)8(16)9(11(19)20-3)22-12-7(15)4(13)2-5(21-12)10(17)18/h2-4,6-9,11-16,19H,1H3,(H,17,18)/t3-,4-,6-,7+,8+,9+,11-,12+/m0/s1

AuxInfo 1/1/N:12,1,9,4,2,7,5,6,8,3,11,10,17,20,18,19,13,14,21,16,15,22/E:(17,18)/F:m/E:m/rA:39cCCCCCCCCCCCCO-OOOOOOOOOHHHHHHHHHHHHHHHHH/rB:d1;s2;s1;s4;;s6;s6;s7;s5;s8;s9;s3;d3;s2s10;s9s11;s4;s5;s6;s7;s11;s8s10;s1;s4;s5;s6;s7;s8;s9;s10;s11;s12;s12;s12;s17;s18;s19;s20;s21;/rC:-.8675,.4975,0;-.8675,1.5027,0;-1.735,2.0001,0;;.8675,.4975,0;2.4626,4.8479,0;2.1279,5.7903,0;1.8182,4.0831,0;1.1388,5.9697,0;.8675,1.5027,0;.8292,4.2625,0;.2772,6.4773,0;-2.5995,1.4976,0;-1.7379,3.0001,0;0,2.0104,0;.4844,5.2067,0;1.1236,-1.3417,0;2.5912,.7997,0;3.5821,3.5029,0;3.8533,6.0824,0;-.1558,4.0898,0;1.2132,2.441,0;-1.3001,.2469,0;-.321,-.3833,0;1.0376,.0273,0;2.897,5.0954,0;2.1308,6.2903,0;2.2505,3.8319,0;1.313,6.4383,0;1.3597,1.4149,0;.8277,3.7625,0;.531,6.9081,0;.0234,6.0465,0;-.1536,6.7311,0;.9521,-1.8113,0;2.9122,.4164,0;4.0749,3.5878,0;4.0275,6.551,0;-.4768,4.4732,0;

Duplicates ChEBI9176_m1;ChEBI62478

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9176_m1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9176_m1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9176_m1.sdf

Formula	C₁₂H₁₇O₁₀
MW	321.26
InChIKey	PBUKNNGDHZLXKG-ZCFBDJPDNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	40
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	41
Rotat_Bonds	9
Unbranched_Chain	1
Chiral_Centers	8
ONatoms	10
HB_Donor	6
HB_Acceptor	7
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	9
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	-2.11
logP	-3.1229
PSA	166.14
MR	65.9318
ABS	0.11
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-453.53091
PM7_Total_Energy_ev	-4658.0501
PM7_Electronic_Energy_ev	-33116.23011
PM7_Dipole_Debye	11.74996
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.752
PM7_LUMO_Energy_ev	3.555
PM7_COSMO_Area_square_ang	295.33
PM7_COSMO_Volue_cubic_ang	343.47
PM7_Electron_Affinity_ev	-3.555
PM7_Ionization_Energy_ev	5.752
PM7_Energy_Gap_ev	9.307
PM7_Global_Hardness_ev	4.6535
PM7_Global_Softness_ev	0.21489201676157732
PM7_Chemical_Potential_ev	-1.0985
PM7_Electronigativity_ev	1.0985
PM7_Back_Donation_Energy_ev	-1.163375
PM7_Electrophilicity_ev	0.12965534006661653
OPENEYE_Name	(2~{S},3~{R},4~{S})-3,4-dihydroxy-2-[(2~{S},3~{R},4~{R},5~{R},6~{S})-2,4,5-trihydroxy-6-methyl-tetrahydropyran-3-yl]oxy-3,4-dihydro-2~{H}-pyran-6-carboxylate
SMILES	C1=C(OC(C(C1O)O)OC2C(C(C(OC2O)C)O)O)C(=O)[O-]
Canonical_SMILES	O[C@H]1C=C(O[C@@H]([C@@H]1O)O[C@H]1[C@@H](O)O[C@H]([C@@H]([C@H]1O)O)C)C(=O)O
InChI	1/C12H18O10/c1-3-6(14)8(16)9(11(19)20-3)22-12-7(15)4(13)2-5(21-12)10(17)18/h2-4,6-9,11-16,19H,1H3,(H,17,18)/p-1/fC12H17O10/q-1
InChI_3D	1S/C12H18O10/c1-3-6(14)8(16)9(11(19)20-3)22-12-7(15)4(13)2-5(21-12)10(17)18/h2-4,6-9,11-16,19H,1H3,(H,17,18)/t3-,4-,6-,7+,8+,9+,11-,12+/m0/s1
AuxInfo	1/1/N:12,1,9,4,2,7,5,6,8,3,11,10,17,20,18,19,13,14,21,16,15,22/E:(17,18)/F:m/E:m/rA:39cCCCCCCCCCCCCO-OOOOOOOOOHHHHHHHHHHHHHHHHH/rB:d1;s2;s1;s4;;s6;s6;s7;s5;s8;s9;s3;d3;s2s10;s9s11;s4;s5;s6;s7;s11;s8s10;s1;s4;s5;s6;s7;s8;s9;s10;s11;s12;s12;s12;s17;s18;s19;s20;s21;/rC:-.8675,.4975,0;-.8675,1.5027,0;-1.735,2.0001,0;;.8675,.4975,0;2.4626,4.8479,0;2.1279,5.7903,0;1.8182,4.0831,0;1.1388,5.9697,0;.8675,1.5027,0;.8292,4.2625,0;.2772,6.4773,0;-2.5995,1.4976,0;-1.7379,3.0001,0;0,2.0104,0;.4844,5.2067,0;1.1236,-1.3417,0;2.5912,.7997,0;3.5821,3.5029,0;3.8533,6.0824,0;-.1558,4.0898,0;1.2132,2.441,0;-1.3001,.2469,0;-.321,-.3833,0;1.0376,.0273,0;2.897,5.0954,0;2.1308,6.2903,0;2.2505,3.8319,0;1.313,6.4383,0;1.3597,1.4149,0;.8277,3.7625,0;.531,6.9081,0;.0234,6.0465,0;-.1536,6.7311,0;.9521,-1.8113,0;2.9122,.4164,0;4.0749,3.5878,0;4.0275,6.551,0;-.4768,4.4732,0;
Duplicates	ChEBI9176_m1;ChEBI62478
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9176_m1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9176_m1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/ChEBI9176_m1.sdf