CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI35021 (11429)

Formula C₈H₁₁Cl₃O₇

MW 325.53

InChIKey IQOASJJGUQMXDW-YAQRNVERNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 18

Number_Rings 1

Number_Bonds 29

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 7

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -0.32

logP -0.7346

PSA 116.45

MR 60.3092

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -307.73729

PM7_Total_Energy_ev -3998.59297

PM7_Electronic_Energy_ev -24250.95277

PM7_Dipole_Debye 2.77598

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.108

PM7_LUMO_Energy_ev -0.904

PM7_COSMO_Area_square_ang 287.02

PM7_COSMO_Volue_cubic_ang 318.8

PM7_Electron_Affinity_ev 0.904

PM7_Ionization_Energy_ev 11.108

PM7_Energy_Gap_ev 10.204

PM7_Global_Hardness_ev 5.102

PM7_Global_Softness_ev 0.1960015680125441

PM7_Chemical_Potential_ev -6.006

PM7_Electronigativity_ev 6.006

PM7_Back_Donation_Energy_ev -1.2755

PM7_Electrophilicity_ev 3.5350878087024697

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

SMILES C(=O)(C1C(C(C(C(O1)OCC(Cl)(Cl)Cl)O)O)O)O

Canonical_SMILES OC(=O)[C@H]1O[C@@H](OCC(Cl)(Cl)Cl)[C@@H]([C@H]([C@@H]1O)O)O

InChI 1/C8H11Cl3O7/c9-8(10,11)1-17-7-4(14)2(12)3(13)5(18-7)6(15)16/h2-5,7,12-14H,1H2,(H,15,16)/f/h15H

InChI_3D 1S/C8H11Cl3O7/c9-8(10,11)1-17-7-4(14)2(12)3(13)5(18-7)6(15)16/h2-5,7,12-14H,1H2,(H,15,16)/t2-,3-,4+,5-,7+/m0/s1

AuxInfo 1/1/N:7,4,3,5,2,1,6,8,16,17,18,13,12,14,9,11,15,10/E:(9,10,11)(15,16)/F:7,4,3,5,2,1,6,8,16,17,18,13,12,14,11,9,15,10/E:(9,10,11)/rA:29cCCCCCCCCOOOOOOOClClClHHHHHHHHHHH/rB:s1;s2;s3;s4;s5;;s7;d1;s2s6;s1;s3;s4;s5;s6s7;s8;s8;s8;s2;s3;s4;s5;s6;s7;s7;s11;s12;s13;s14;/rC:-1.2132,2.441,0;-.8675,1.5027,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;1.5589,3.3794,0;1.9046,4.3177,0;-.5734,3.2096,0;0,2.0104,0;-2.1987,2.6108,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;2.5912,.7997,0;1.2132,2.441,0;.9663,4.6634,0;2.843,3.972,0;2.2504,5.2561,0;-1.3597,1.4149,0;-1.36,.5838,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;2.0281,3.2065,0;1.0898,3.5522,0;-2.3716,3.08,0;-1.9551,-1.2359,0;.9521,-1.8113,0;2.9122,.4164,0;

Duplicates ChEBI35021

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035000-0000035249/ChEBI35021.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035000-0000035249/ChEBI35021.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035000-0000035249/ChEBI35021.sdf

Formula	C₈H₁₁Cl₃O₇
MW	325.53
InChIKey	IQOASJJGUQMXDW-YAQRNVERNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	18
Number_Rings	1
Number_Bonds	29
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	7
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-0.32
logP	-0.7346
PSA	116.45
MR	60.3092
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-307.73729
PM7_Total_Energy_ev	-3998.59297
PM7_Electronic_Energy_ev	-24250.95277
PM7_Dipole_Debye	2.77598
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.108
PM7_LUMO_Energy_ev	-0.904
PM7_COSMO_Area_square_ang	287.02
PM7_COSMO_Volue_cubic_ang	318.8
PM7_Electron_Affinity_ev	0.904
PM7_Ionization_Energy_ev	11.108
PM7_Energy_Gap_ev	10.204
PM7_Global_Hardness_ev	5.102
PM7_Global_Softness_ev	0.1960015680125441
PM7_Chemical_Potential_ev	-6.006
PM7_Electronigativity_ev	6.006
PM7_Back_Donation_Energy_ev	-1.2755
PM7_Electrophilicity_ev	3.5350878087024697
OPENEYE_Name	(2~{S},3~{S},4~{S},5~{R},6~{R})-3,4,5-trihydroxy-6-(2,2,2-trichloroethoxy)tetrahydropyran-2-carboxylic acid
SMILES	C(=O)(C1C(C(C(C(O1)OCC(Cl)(Cl)Cl)O)O)O)O
Canonical_SMILES	OC(=O)[C@H]1O[C@@H](OCC(Cl)(Cl)Cl)[C@@H]([C@H]([C@@H]1O)O)O
InChI	1/C8H11Cl3O7/c9-8(10,11)1-17-7-4(14)2(12)3(13)5(18-7)6(15)16/h2-5,7,12-14H,1H2,(H,15,16)/f/h15H
InChI_3D	1S/C8H11Cl3O7/c9-8(10,11)1-17-7-4(14)2(12)3(13)5(18-7)6(15)16/h2-5,7,12-14H,1H2,(H,15,16)/t2-,3-,4+,5-,7+/m0/s1
AuxInfo	1/1/N:7,4,3,5,2,1,6,8,16,17,18,13,12,14,9,11,15,10/E:(9,10,11)(15,16)/F:7,4,3,5,2,1,6,8,16,17,18,13,12,14,11,9,15,10/E:(9,10,11)/rA:29cCCCCCCCCOOOOOOOClClClHHHHHHHHHHH/rB:s1;s2;s3;s4;s5;;s7;d1;s2s6;s1;s3;s4;s5;s6s7;s8;s8;s8;s2;s3;s4;s5;s6;s7;s7;s11;s12;s13;s14;/rC:-1.2132,2.441,0;-.8675,1.5027,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;1.5589,3.3794,0;1.9046,4.3177,0;-.5734,3.2096,0;0,2.0104,0;-2.1987,2.6108,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;2.5912,.7997,0;1.2132,2.441,0;.9663,4.6634,0;2.843,3.972,0;2.2504,5.2561,0;-1.3597,1.4149,0;-1.36,.5838,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;2.0281,3.2065,0;1.0898,3.5522,0;-2.3716,3.08,0;-1.9551,-1.2359,0;.9521,-1.8113,0;2.9122,.4164,0;
Duplicates	ChEBI35021
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035000-0000035249/ChEBI35021.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035000-0000035249/ChEBI35021.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035000-0000035249/ChEBI35021.sdf