CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109022_s0 (9670)

Formula C₁₂H₂₀O₇

MW 276.29

InChIKey QMHARQDNMKBOTA-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 19

Number_Rings 2

Number_Bonds 40

Rotat_Bonds 7

Unbranched_Chain 2

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 0.39

logP -0.4622

PSA 94.45

MR 62.4716

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -303.66082

PM7_Total_Energy_ev -3811.21947

PM7_Electronic_Energy_ev -26915.85235

PM7_Dipole_Debye 1.33194

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.208

PM7_LUMO_Energy_ev 0.853

PM7_COSMO_Area_square_ang 281.58

PM7_COSMO_Volue_cubic_ang 320.26

PM7_Electron_Affinity_ev -0.853

PM7_Ionization_Energy_ev 10.208

PM7_Energy_Gap_ev 11.061

PM7_Global_Hardness_ev 5.5305

PM7_Global_Softness_ev 0.1808154778049001

PM7_Chemical_Potential_ev -4.6775

PM7_Electronigativity_ev 4.6775

PM7_Back_Donation_Energy_ev -1.382625

PM7_Electrophilicity_ev 1.9780314844950728

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] propanoate

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

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

InChI 1/C12H20O7/c1-4-7(15)16-9-8(6(14)5-13)17-11-10(9)18-12(2,3)19-11/h6,8-11,13-14H,4-5H2,1-3H3

InChI_3D 1S/C12H20O7/c1-4-7(15)16-9-8(6(14)5-13)17-11-10(9)18-12(2,3)19-11/h6,8-11,13-14H,4-5H2,1-3H3/t6-,8-,9+,10+,11+/m0/s1

AuxInfo 1/0/N:9,7,8,10,11,12,1,4,3,2,5,6,17,18,13,19,15,14,16/E:(2,3)/rA:39cCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s2;;s6;s6;;s1s9;;s4s11;d1;s2s6;s4s5;s5s6;s11;s12;s1s3;s2;s3;s4;s5;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s17;s18;/rC:-.1889,-1.7217,0;.9525,.3046,0;;-.5843,.8117,0;.9571,1.3047,0;2.4941,.7969,0;3.8004,1.9614,0;3.2338,.124,0;1.129,-2.2345,0;.2137,-2.6371,0;-2.6362,-1.0192,0;-1.8901,-.3534,0;-1.1829,-1.6127,0;1.902,-.0093,0;.0074,1.6181,0;1.9103,1.6088,0;-3.3824,-1.685,0;-2.5558,.3927,0;.4026,-.9154,0;.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;.9278,-1.7769,0;1.3303,-2.6922,0;1.5867,-2.0333,0;-.244,-2.8384,0;.4149,-3.0948,0;-2.9691,-.6461,0;-2.3033,-1.3923,0;-1.5572,-.7265,0;-3.8572,-1.5283,0;-2.3992,.8676,0;

Duplicates CHEMBL109022_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109022_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109022_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109022_s0.sdf

Formula	C₁₂H₂₀O₇
MW	276.29
InChIKey	QMHARQDNMKBOTA-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	19
Number_Rings	2
Number_Bonds	40
Rotat_Bonds	7
Unbranched_Chain	2
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	0.39
logP	-0.4622
PSA	94.45
MR	62.4716
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-303.66082
PM7_Total_Energy_ev	-3811.21947
PM7_Electronic_Energy_ev	-26915.85235
PM7_Dipole_Debye	1.33194
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.208
PM7_LUMO_Energy_ev	0.853
PM7_COSMO_Area_square_ang	281.58
PM7_COSMO_Volue_cubic_ang	320.26
PM7_Electron_Affinity_ev	-0.853
PM7_Ionization_Energy_ev	10.208
PM7_Energy_Gap_ev	11.061
PM7_Global_Hardness_ev	5.5305
PM7_Global_Softness_ev	0.1808154778049001
PM7_Chemical_Potential_ev	-4.6775
PM7_Electronigativity_ev	4.6775
PM7_Back_Donation_Energy_ev	-1.382625
PM7_Electrophilicity_ev	1.9780314844950728
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] propanoate
SMILES	C(=O)(CC)OC1C2C(OC1C(CO)O)OC(O2)(C)C
Canonical_SMILES	OC[C@@H]([C@@H]1O[C@H]2[C@@H]([C@@H]1OC(=O)CC)OC(O2)(C)C)O
InChI	1/C12H20O7/c1-4-7(15)16-9-8(6(14)5-13)17-11-10(9)18-12(2,3)19-11/h6,8-11,13-14H,4-5H2,1-3H3
InChI_3D	1S/C12H20O7/c1-4-7(15)16-9-8(6(14)5-13)17-11-10(9)18-12(2,3)19-11/h6,8-11,13-14H,4-5H2,1-3H3/t6-,8-,9+,10+,11+/m0/s1
AuxInfo	1/0/N:9,7,8,10,11,12,1,4,3,2,5,6,17,18,13,19,15,14,16/E:(2,3)/rA:39cCCCCCCCCCCCCOOOOOOOHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s2;;s6;s6;;s1s9;;s4s11;d1;s2s6;s4s5;s5s6;s11;s12;s1s3;s2;s3;s4;s5;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s17;s18;/rC:-.1889,-1.7217,0;.9525,.3046,0;;-.5843,.8117,0;.9571,1.3047,0;2.4941,.7969,0;3.8004,1.9614,0;3.2338,.124,0;1.129,-2.2345,0;.2137,-2.6371,0;-2.6362,-1.0192,0;-1.8901,-.3534,0;-1.1829,-1.6127,0;1.902,-.0093,0;.0074,1.6181,0;1.9103,1.6088,0;-3.3824,-1.685,0;-2.5558,.3927,0;.4026,-.9154,0;.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;.9278,-1.7769,0;1.3303,-2.6922,0;1.5867,-2.0333,0;-.244,-2.8384,0;.4149,-3.0948,0;-2.9691,-.6461,0;-2.3033,-1.3923,0;-1.5572,-.7265,0;-3.8572,-1.5283,0;-2.3992,.8676,0;
Duplicates	CHEMBL109022_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109022_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109022_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109022_s0.sdf