CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189362 (103606)

Formula C₁₂H₁₄O₇

MW 270.24

InChIKey FVDXFIDUJCLVRQ-WYUMXYHSNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 19

Number_Rings 1

Number_Bonds 33

Rotat_Bonds 9

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 7

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -0.47

logP 0.397

PSA 124.29

MR 64.0881

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -298.86432

PM7_Total_Energy_ev -3730.92804

PM7_Electronic_Energy_ev -23819.07205

PM7_Dipole_Debye 2.22539

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.457

PM7_LUMO_Energy_ev -0.423

PM7_COSMO_Area_square_ang 270.96

PM7_COSMO_Volue_cubic_ang 301.48

PM7_Electron_Affinity_ev 0.423

PM7_Ionization_Energy_ev 9.457

PM7_Energy_Gap_ev 9.034

PM7_Global_Hardness_ev 4.517

PM7_Global_Softness_ev 0.22138587558113793

PM7_Chemical_Potential_ev -4.94

PM7_Electronigativity_ev 4.94

PM7_Back_Donation_Energy_ev -1.12925

PM7_Electrophilicity_ev 2.7013061766659288

OPENEYE_Name (2~{S},3~{R})-3-(2,4-dihydroxy-6-methyl-benzoyl)oxy-2-hydroxy-butanoic acid

SMILES c1c(c(c(cc1O)O)C(=O)OC(C)C(C(=O)O)O)C

Canonical_SMILES Oc1cc(C)c(c(c1)O)C(=O)O[C@@H]([C@@H](C(=O)O)O)C

InChI 1/C12H14O7/c1-5-3-7(13)4-8(14)9(5)12(18)19-6(2)10(15)11(16)17/h3-4,6,10,13-15H,1-2H3,(H,16,17)/f/h16H

InChI_3D 1S/C12H14O7/c1-5-3-7(13)4-8(14)9(5)12(18)19-6(2)10(15)11(16)17/h3-4,6,10,13-15H,1-2H3,(H,16,17)/t6-,10+/m1/s1

AuxInfo 1/1/N:9,10,1,2,4,12,5,6,3,11,8,7,15,16,18,14,17,13,19/E:(16,17)/F:9,10,1,2,4,12,5,6,3,11,8,7,15,16,18,17,14,13,19/rA:33cCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHH/rB:;;d1s3;s1d2;s2d3;s3;;s4;;s8;s10s11;d7;d8;s5;s6;s8;s11;s7s12;s1;s2;s9;s9;s9;s10;s10;s10;s11;s12;s15;s16;s17;s18;/rC:;.8675,1.5027,0;-.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;0,2.0104,0;-1.735,2.0001,0;-4.4619,.26,0;-1.7328,-.0038,0;-2.9696,2.8625,0;-3.9645,1.1275,0;-3.467,1.995,0;-1.7379,3.0001,0;-5.4619,.2571,0;1.7328,-.0038,0;0,3.0104,0;-3.9594,-.6045,0;-4.832,1.625,0;-2.5995,1.4976,0;0,-.5,0;1.3012,1.7514,0;-1.9834,.4289,0;-1.4822,-.4364,0;-2.1654,-.2544,0;-2.5358,2.6138,0;-3.4033,3.1113,0;-2.7209,3.2963,0;-3.5307,.8788,0;-3.9008,2.2438,0;2.1662,.2456,0;-.433,3.2604,0;-4.2081,-1.0383,0;-5.2643,1.3737,0;

Duplicates ChEBI189362

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189362.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189362.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189362.sdf

Formula	C₁₂H₁₄O₇
MW	270.24
InChIKey	FVDXFIDUJCLVRQ-WYUMXYHSNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	19
Number_Rings	1
Number_Bonds	33
Rotat_Bonds	9
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	7
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-0.47
logP	0.397
PSA	124.29
MR	64.0881
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-298.86432
PM7_Total_Energy_ev	-3730.92804
PM7_Electronic_Energy_ev	-23819.07205
PM7_Dipole_Debye	2.22539
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.457
PM7_LUMO_Energy_ev	-0.423
PM7_COSMO_Area_square_ang	270.96
PM7_COSMO_Volue_cubic_ang	301.48
PM7_Electron_Affinity_ev	0.423
PM7_Ionization_Energy_ev	9.457
PM7_Energy_Gap_ev	9.034
PM7_Global_Hardness_ev	4.517
PM7_Global_Softness_ev	0.22138587558113793
PM7_Chemical_Potential_ev	-4.94
PM7_Electronigativity_ev	4.94
PM7_Back_Donation_Energy_ev	-1.12925
PM7_Electrophilicity_ev	2.7013061766659288
OPENEYE_Name	(2~{S},3~{R})-3-(2,4-dihydroxy-6-methyl-benzoyl)oxy-2-hydroxy-butanoic acid
SMILES	c1c(c(c(cc1O)O)C(=O)OC(C)C(C(=O)O)O)C
Canonical_SMILES	Oc1cc(C)c(c(c1)O)C(=O)O[C@@H]([C@@H](C(=O)O)O)C
InChI	1/C12H14O7/c1-5-3-7(13)4-8(14)9(5)12(18)19-6(2)10(15)11(16)17/h3-4,6,10,13-15H,1-2H3,(H,16,17)/f/h16H
InChI_3D	1S/C12H14O7/c1-5-3-7(13)4-8(14)9(5)12(18)19-6(2)10(15)11(16)17/h3-4,6,10,13-15H,1-2H3,(H,16,17)/t6-,10+/m1/s1
AuxInfo	1/1/N:9,10,1,2,4,12,5,6,3,11,8,7,15,16,18,14,17,13,19/E:(16,17)/F:9,10,1,2,4,12,5,6,3,11,8,7,15,16,18,17,14,13,19/rA:33cCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHH/rB:;;d1s3;s1d2;s2d3;s3;;s4;;s8;s10s11;d7;d8;s5;s6;s8;s11;s7s12;s1;s2;s9;s9;s9;s10;s10;s10;s11;s12;s15;s16;s17;s18;/rC:;.8675,1.5027,0;-.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;0,2.0104,0;-1.735,2.0001,0;-4.4619,.26,0;-1.7328,-.0038,0;-2.9696,2.8625,0;-3.9645,1.1275,0;-3.467,1.995,0;-1.7379,3.0001,0;-5.4619,.2571,0;1.7328,-.0038,0;0,3.0104,0;-3.9594,-.6045,0;-4.832,1.625,0;-2.5995,1.4976,0;0,-.5,0;1.3012,1.7514,0;-1.9834,.4289,0;-1.4822,-.4364,0;-2.1654,-.2544,0;-2.5358,2.6138,0;-3.4033,3.1113,0;-2.7209,3.2963,0;-3.5307,.8788,0;-3.9008,2.2438,0;2.1662,.2456,0;-.433,3.2604,0;-4.2081,-1.0383,0;-5.2643,1.3737,0;
Duplicates	ChEBI189362
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189362.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189362.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189250-0000189499/ChEBI189362.sdf