CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106540_s0 (6907)

Formula C₁₃H₂₂O₇

MW 290.31

InChIKey WFVFQUPBGWFLMB-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 43

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 5

ONatoms 7

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 0.88

logP -0.0721

PSA 94.45

MR 67.2786

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -308.81955

PM7_Total_Energy_ev -3961.18536

PM7_Electronic_Energy_ev -28765.95265

PM7_Dipole_Debye 1.34485

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.205

PM7_LUMO_Energy_ev 0.85

PM7_COSMO_Area_square_ang 301.57

PM7_COSMO_Volue_cubic_ang 342.15

PM7_Electron_Affinity_ev -0.85

PM7_Ionization_Energy_ev 10.205

PM7_Energy_Gap_ev 11.055

PM7_Global_Hardness_ev 5.5275

PM7_Global_Softness_ev 0.18091361374943465

PM7_Chemical_Potential_ev -4.6775

PM7_Electronigativity_ev 4.6775

PM7_Back_Donation_Energy_ev -1.381875

PM7_Electrophilicity_ev 1.9791050429669832

OPENEYE_Name [(3~{a}~{R},5~{S},6~{R},6~{a}~{R})-5-[(1~{S})-1,2-dihydroxyethyl]-2,2-dimethyl-3~{a},5,6,6~{a}-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] butanoate

SMILES C(=O)(CCC)OC1C2C(OC1C(CO)O)OC(O2)(C)C

Canonical_SMILES CCCC(=O)O[C@@H]1[C@@H](O[C@H]2[C@@H]1OC(O2)(C)C)[C@H](CO)O

InChI 1/C13H22O7/c1-4-5-8(16)17-10-9(7(15)6-14)18-12-11(10)19-13(2,3)20-12/h7,9-12,14-15H,4-6H2,1-3H3

InChI_3D 1S/C13H22O7/c1-4-5-8(16)17-10-9(7(15)6-14)18-12-11(10)19-13(2,3)20-12/h7,9-12,14-15H,4-6H2,1-3H3/t7-,9-,10+,11+,12+/m0/s1

AuxInfo 1/0/N:9,7,8,11,10,12,13,1,4,3,2,5,6,18,19,14,20,16,15,17/E:(2,3)/rA:42cCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s2;;s6;s6;;s1;s9s10;;s4s12;d1;s2s6;s4s5;s5s6;s12;s13;s1s3;s2;s3;s4;s5;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s18;s19;/rC:.113,-2.4083,0;.9525,.3046,0;;-.5843,.8117,0;.9571,1.3047,0;2.4941,.7969,0;3.8004,1.9614,0;3.2338,.124,0;2.3464,-2.5185,0;.5156,-3.3237,0;1.431,-2.9211,0;-2.6362,-1.0192,0;-1.8901,-.3534,0;-.881,-2.2992,0;1.902,-.0093,0;.0074,1.6181,0;1.9103,1.6088,0;-3.3824,-1.685,0;-2.5558,.3927,0;.7045,-1.6019,0;.9501,-.1954,0;-.4341,-.2481,0;-.9543,1.148,0;.9596,1.8047,0;3.4677,2.3346,0;4.1331,1.5881,0;4.1737,2.2941,0;3.5703,.4939,0;2.8974,-.2459,0;3.6037,-.2124,0;2.1451,-2.0608,0;2.5476,-2.9762,0;2.8041,-2.3172,0;.0579,-3.5249,0;.7169,-3.7814,0;1.6323,-3.3788,0;1.2297,-2.4634,0;-2.9691,-.6461,0;-2.3033,-1.3923,0;-1.5572,-.7265,0;-3.8572,-1.5283,0;-2.3992,.8676,0;

Duplicates CHEMBL106540_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106540_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106540_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106540_s0.sdf

Formula	C₁₃H₂₂O₇
MW	290.31
InChIKey	WFVFQUPBGWFLMB-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	43
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	5
ONatoms	7
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	0.88
logP	-0.0721
PSA	94.45
MR	67.2786
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-308.81955
PM7_Total_Energy_ev	-3961.18536
PM7_Electronic_Energy_ev	-28765.95265
PM7_Dipole_Debye	1.34485
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.205
PM7_LUMO_Energy_ev	0.85
PM7_COSMO_Area_square_ang	301.57
PM7_COSMO_Volue_cubic_ang	342.15
PM7_Electron_Affinity_ev	-0.85
PM7_Ionization_Energy_ev	10.205
PM7_Energy_Gap_ev	11.055
PM7_Global_Hardness_ev	5.5275
PM7_Global_Softness_ev	0.18091361374943465
PM7_Chemical_Potential_ev	-4.6775
PM7_Electronigativity_ev	4.6775
PM7_Back_Donation_Energy_ev	-1.381875
PM7_Electrophilicity_ev	1.9791050429669832
OPENEYE_Name	[(3~{a}~{R},5~{S},6~{R},6~{a}~{R})-5-[(1~{S})-1,2-dihydroxyethyl]-2,2-dimethyl-3~{a},5,6,6~{a}-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] butanoate
SMILES	C(=O)(CCC)OC1C2C(OC1C(CO)O)OC(O2)(C)C
Canonical_SMILES	CCCC(=O)O[C@@H]1[C@@H](O[C@H]2[C@@H]1OC(O2)(C)C)[C@H](CO)O
InChI	1/C13H22O7/c1-4-5-8(16)17-10-9(7(15)6-14)18-12-11(10)19-13(2,3)20-12/h7,9-12,14-15H,4-6H2,1-3H3
InChI_3D	1S/C13H22O7/c1-4-5-8(16)17-10-9(7(15)6-14)18-12-11(10)19-13(2,3)20-12/h7,9-12,14-15H,4-6H2,1-3H3/t7-,9-,10+,11+,12+/m0/s1
AuxInfo	1/0/N:9,7,8,11,10,12,13,1,4,3,2,5,6,18,19,14,20,16,15,17/E:(2,3)/rA:42cCCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s2;;s6;s6;;s1;s9s10;;s4s12;d1;s2s6;s4s5;s5s6;s12;s13;s1s3;s2;s3;s4;s5;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s18;s19;/rC:.113,-2.4083,0;.9525,.3046,0;;-.5843,.8117,0;.9571,1.3047,0;2.4941,.7969,0;3.8004,1.9614,0;3.2338,.124,0;2.3464,-2.5185,0;.5156,-3.3237,0;1.431,-2.9211,0;-2.6362,-1.0192,0;-1.8901,-.3534,0;-.881,-2.2992,0;1.902,-.0093,0;.0074,1.6181,0;1.9103,1.6088,0;-3.3824,-1.685,0;-2.5558,.3927,0;.7045,-1.6019,0;.9501,-.1954,0;-.4341,-.2481,0;-.9543,1.148,0;.9596,1.8047,0;3.4677,2.3346,0;4.1331,1.5881,0;4.1737,2.2941,0;3.5703,.4939,0;2.8974,-.2459,0;3.6037,-.2124,0;2.1451,-2.0608,0;2.5476,-2.9762,0;2.8041,-2.3172,0;.0579,-3.5249,0;.7169,-3.7814,0;1.6323,-3.3788,0;1.2297,-2.4634,0;-2.9691,-.6461,0;-2.3033,-1.3923,0;-1.5572,-.7265,0;-3.8572,-1.5283,0;-2.3992,.8676,0;
Duplicates	CHEMBL106540_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106540_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106540_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106540_s0.sdf