CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189905_s0 (104019)

Formula C₁₃H₁₄O₁₂

MW 362.25

InChIKey QLKQBJBECIDMRS-MMRXBHCZNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 25

Number_Rings 2

Number_Bonds 40

Rotat_Bonds 12

Unbranched_Chain 1

Chiral_Centers 5

ONatoms 12

HB_Donor 8

HB_Acceptor 10

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 8

Lipinski_HB_Acceptors 12

Lipinski_Violations 2

XLogP3 0

XLogP -2.68

logP -2.2274

PSA 214.44

MR 74.2255

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -468.55704

PM7_Total_Energy_ev -5328.80489

PM7_Electronic_Energy_ev -37642.13055

PM7_Dipole_Debye 4.56216

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.777

PM7_LUMO_Energy_ev -1.129

PM7_COSMO_Area_square_ang 318.61

PM7_COSMO_Volue_cubic_ang 361.2

PM7_Electron_Affinity_ev 1.129

PM7_Ionization_Energy_ev 9.777

PM7_Energy_Gap_ev 8.648

PM7_Global_Hardness_ev 4.324

PM7_Global_Softness_ev 0.23126734505087881

PM7_Chemical_Potential_ev -5.453

PM7_Electronigativity_ev 5.453

PM7_Back_Donation_Energy_ev -1.081

PM7_Electrophilicity_ev 3.4383914199814987

OPENEYE_Name (2~{S},3~{S},4~{S},5~{S},6~{S})-6-(3-carboxy-2,4,6-trihydroxy-phenoxy)-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid

SMILES c1c(c(c(c(c1O)OC2C(C(C(C(O2)C(=O)O)O)O)O)O)C(=O)O)O

Canonical_SMILES O[C@@H]1[C@H](O)[C@@H](O[C@@H]([C@H]1O)C(=O)O)Oc1c(O)cc(c(c1O)C(=O)O)O

InChI 1/C13H14O12/c14-2-1-3(15)9(5(16)4(2)11(20)21)24-13-8(19)6(17)7(18)10(25-13)12(22)23/h1,6-8,10,13-19H,(H,20,21)(H,22,23)/f/h20,22H

InChI_3D 1S/C13H14O12/c14-2-1-3(15)9(5(16)4(2)11(20)21)24-13-8(19)6(17)7(18)10(25-13)12(22)23/h1,6-8,10,13-19H,(H,20,21)(H,22,23)/t6-,7-,8-,10-,13+/m0/s1

AuxInfo 1/1/N:1,3,4,2,5,11,10,12,6,9,7,8,13,17,18,19,23,22,24,14,20,15,21,25,16/E:(20,21)(22,23)/F:1,3,4,2,5,11,10,12,6,9,7,8,13,17,18,19,23,22,24,20,14,21,15,25,16/rA:39cCCCCCCCCCCCCCOOOOOOOOOOOOHHHHHHHHHHHHHH/rB:;d1s2;s1;d2;d4s5;s2;;s8;s9;s10;s11;s12;d7;d8;s9s13;s3;s4;s5;s7;s8;s10;s11;s12;s6s13;s1;s9;s10;s11;s12;s13;s17;s18;s19;s20;s21;s22;s23;s24;/rC:3.8369,2.0128,0;3.5424,3.7226,0;4.1799,2.9521,0;2.8463,1.8421,0;2.5517,3.5519,0;2.1987,2.6108,0;3.8894,4.6604,0;-1.2132,2.441,0;-.8675,1.5027,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;4.8752,4.8287,0;-.5734,3.2096,0;0,2.0104,0;5.1654,3.1219,0;2.5034,.9027,0;1.9143,4.3224,0;3.2508,5.4299,0;-2.1987,2.6108,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;1.2077,-.4429,0;1.2132,2.441,0;4.1574,1.6289,0;-1.3597,1.4149,0;-1.36,.5838,0;-.321,-.3833,0;1.36,.5838,0;1.3597,1.4149,0;5.3383,3.5911,0;2.8244,.5194,0;1.4213,4.2389,0;3.4243,5.8988,0;-2.3716,3.08,0;-1.9551,-1.2359,0;.9521,-1.8113,0;1.6999,-.5306,0;

Duplicates ChEBI189905_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189905_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189905_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189905_s0.sdf

Formula	C₁₃H₁₄O₁₂
MW	362.25
InChIKey	QLKQBJBECIDMRS-MMRXBHCZNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	25
Number_Rings	2
Number_Bonds	40
Rotat_Bonds	12
Unbranched_Chain	1
Chiral_Centers	5
ONatoms	12
HB_Donor	8
HB_Acceptor	10
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	8
Lipinski_HB_Acceptors	12
Lipinski_Violations	2
XLogP3	0
XLogP	-2.68
logP	-2.2274
PSA	214.44
MR	74.2255
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-468.55704
PM7_Total_Energy_ev	-5328.80489
PM7_Electronic_Energy_ev	-37642.13055
PM7_Dipole_Debye	4.56216
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.777
PM7_LUMO_Energy_ev	-1.129
PM7_COSMO_Area_square_ang	318.61
PM7_COSMO_Volue_cubic_ang	361.2
PM7_Electron_Affinity_ev	1.129
PM7_Ionization_Energy_ev	9.777
PM7_Energy_Gap_ev	8.648
PM7_Global_Hardness_ev	4.324
PM7_Global_Softness_ev	0.23126734505087881
PM7_Chemical_Potential_ev	-5.453
PM7_Electronigativity_ev	5.453
PM7_Back_Donation_Energy_ev	-1.081
PM7_Electrophilicity_ev	3.4383914199814987
OPENEYE_Name	(2~{S},3~{S},4~{S},5~{S},6~{S})-6-(3-carboxy-2,4,6-trihydroxy-phenoxy)-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid
SMILES	c1c(c(c(c(c1O)OC2C(C(C(C(O2)C(=O)O)O)O)O)O)C(=O)O)O
Canonical_SMILES	O[C@@H]1[C@H](O)[C@@H](O[C@@H]([C@H]1O)C(=O)O)Oc1c(O)cc(c(c1O)C(=O)O)O
InChI	1/C13H14O12/c14-2-1-3(15)9(5(16)4(2)11(20)21)24-13-8(19)6(17)7(18)10(25-13)12(22)23/h1,6-8,10,13-19H,(H,20,21)(H,22,23)/f/h20,22H
InChI_3D	1S/C13H14O12/c14-2-1-3(15)9(5(16)4(2)11(20)21)24-13-8(19)6(17)7(18)10(25-13)12(22)23/h1,6-8,10,13-19H,(H,20,21)(H,22,23)/t6-,7-,8-,10-,13+/m0/s1
AuxInfo	1/1/N:1,3,4,2,5,11,10,12,6,9,7,8,13,17,18,19,23,22,24,14,20,15,21,25,16/E:(20,21)(22,23)/F:1,3,4,2,5,11,10,12,6,9,7,8,13,17,18,19,23,22,24,20,14,21,15,25,16/rA:39cCCCCCCCCCCCCCOOOOOOOOOOOOHHHHHHHHHHHHHH/rB:;d1s2;s1;d2;d4s5;s2;;s8;s9;s10;s11;s12;d7;d8;s9s13;s3;s4;s5;s7;s8;s10;s11;s12;s6s13;s1;s9;s10;s11;s12;s13;s17;s18;s19;s20;s21;s22;s23;s24;/rC:3.8369,2.0128,0;3.5424,3.7226,0;4.1799,2.9521,0;2.8463,1.8421,0;2.5517,3.5519,0;2.1987,2.6108,0;3.8894,4.6604,0;-1.2132,2.441,0;-.8675,1.5027,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;4.8752,4.8287,0;-.5734,3.2096,0;0,2.0104,0;5.1654,3.1219,0;2.5034,.9027,0;1.9143,4.3224,0;3.2508,5.4299,0;-2.1987,2.6108,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;1.2077,-.4429,0;1.2132,2.441,0;4.1574,1.6289,0;-1.3597,1.4149,0;-1.36,.5838,0;-.321,-.3833,0;1.36,.5838,0;1.3597,1.4149,0;5.3383,3.5911,0;2.8244,.5194,0;1.4213,4.2389,0;3.4243,5.8988,0;-2.3716,3.08,0;-1.9551,-1.2359,0;.9521,-1.8113,0;1.6999,-.5306,0;
Duplicates	ChEBI189905_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189905_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189905_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189905_s0.sdf