CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192527 (106089)

Formula C₁₁H₈ClO₅

MW 255.63

InChIKey OSFWJKYWJMZKSM-HVOVVXNGNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 26

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 27

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 5

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.72

logP 1.8452

PSA 83.83

MR 59.3728

ABS 0.56

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -238.73927

PM7_Total_Energy_ev -3204.8116

PM7_Electronic_Energy_ev -18582.12625

PM7_Dipole_Debye 18.15956

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.174

PM7_LUMO_Energy_ev 1.961

PM7_COSMO_Area_square_ang 242.56

PM7_COSMO_Volue_cubic_ang 258.55

PM7_Electron_Affinity_ev -1.961

PM7_Ionization_Energy_ev 5.174

PM7_Energy_Gap_ev 7.135

PM7_Global_Hardness_ev 3.5675

PM7_Global_Softness_ev 0.2803083391730904

PM7_Chemical_Potential_ev -1.6065

PM7_Electronigativity_ev 1.6065

PM7_Back_Donation_Energy_ev -0.891875

PM7_Electrophilicity_ev 0.3617158023826209

OPENEYE_Name (3~{R})-5-chloro-8-hydroxy-3-methyl-1-oxo-isochromane-7-carboxylate

SMILES c1c(c(c2c(c1Cl)CC(OC2=O)C)O)C(=O)[O-]

Canonical_SMILES C[C@H]1OC(=O)c2c(C1)c(Cl)cc(c2O)C(=O)O

InChI 1/C11H9ClO5/c1-4-2-5-7(12)3-6(10(14)15)9(13)8(5)11(16)17-4/h3-4,13H,2H2,1H3,(H,14,15)/p-1/fC11H8ClO5/q-1

InChI_3D 1S/C11H9ClO5/c1-4-2-5-7(12)3-6(10(14)15)9(13)8(5)11(16)17-4/h3-4,13H,2H2,1H3,(H,14,15)/t4-/m1/s1

AuxInfo 1/1/N:11,9,1,10,4,3,6,2,5,8,7,17,16,12,14,13,15/E:(14,15)/F:m/E:m/rA:25cCCCCCCCCCCCO-OOOOClHHHHHHHH/rB:;d1;s2;d2s3;s1d4;s2;s3;s4;s9;s10;s8;d7;d8;s7s10;s5;s6;s1;s9;s9;s10;s11;s11;s11;s16;/rC:;1.7374,1.0057,0;0,1.0057,0;1.736,-.0012,0;.868,1.5138,0;.868,-.4978,0;2.6052,1.5109,0;-.8675,1.5031,0;2.6026,-.5032,0;3.4761,-.0036,0;5.2002,.2965,0;-1.732,1.0005,0;2.6051,2.5109,0;-.8705,2.5031,0;3.4774,1.0034,0;.8676,2.5138,0;.8675,-1.4978,0;-.4327,-.2506,0;2.9228,-.8872,0;2.2803,-.8855,0;3.6456,-.474,0;5.1144,.7891,0;5.2859,-.1961,0;5.6928,.3822,0;.4345,2.7636,0;

Duplicates ChEBI192527

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192527.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192527.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192527.sdf

Formula	C₁₁H₈ClO₅
MW	255.63
InChIKey	OSFWJKYWJMZKSM-HVOVVXNGNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	26
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	27
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	5
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.72
logP	1.8452
PSA	83.83
MR	59.3728
ABS	0.56
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-238.73927
PM7_Total_Energy_ev	-3204.8116
PM7_Electronic_Energy_ev	-18582.12625
PM7_Dipole_Debye	18.15956
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.174
PM7_LUMO_Energy_ev	1.961
PM7_COSMO_Area_square_ang	242.56
PM7_COSMO_Volue_cubic_ang	258.55
PM7_Electron_Affinity_ev	-1.961
PM7_Ionization_Energy_ev	5.174
PM7_Energy_Gap_ev	7.135
PM7_Global_Hardness_ev	3.5675
PM7_Global_Softness_ev	0.2803083391730904
PM7_Chemical_Potential_ev	-1.6065
PM7_Electronigativity_ev	1.6065
PM7_Back_Donation_Energy_ev	-0.891875
PM7_Electrophilicity_ev	0.3617158023826209
OPENEYE_Name	(3~{R})-5-chloro-8-hydroxy-3-methyl-1-oxo-isochromane-7-carboxylate
SMILES	c1c(c(c2c(c1Cl)CC(OC2=O)C)O)C(=O)[O-]
Canonical_SMILES	C[C@H]1OC(=O)c2c(C1)c(Cl)cc(c2O)C(=O)O
InChI	1/C11H9ClO5/c1-4-2-5-7(12)3-6(10(14)15)9(13)8(5)11(16)17-4/h3-4,13H,2H2,1H3,(H,14,15)/p-1/fC11H8ClO5/q-1
InChI_3D	1S/C11H9ClO5/c1-4-2-5-7(12)3-6(10(14)15)9(13)8(5)11(16)17-4/h3-4,13H,2H2,1H3,(H,14,15)/t4-/m1/s1
AuxInfo	1/1/N:11,9,1,10,4,3,6,2,5,8,7,17,16,12,14,13,15/E:(14,15)/F:m/E:m/rA:25cCCCCCCCCCCCO-OOOOClHHHHHHHH/rB:;d1;s2;d2s3;s1d4;s2;s3;s4;s9;s10;s8;d7;d8;s7s10;s5;s6;s1;s9;s9;s10;s11;s11;s11;s16;/rC:;1.7374,1.0057,0;0,1.0057,0;1.736,-.0012,0;.868,1.5138,0;.868,-.4978,0;2.6052,1.5109,0;-.8675,1.5031,0;2.6026,-.5032,0;3.4761,-.0036,0;5.2002,.2965,0;-1.732,1.0005,0;2.6051,2.5109,0;-.8705,2.5031,0;3.4774,1.0034,0;.8676,2.5138,0;.8675,-1.4978,0;-.4327,-.2506,0;2.9228,-.8872,0;2.2803,-.8855,0;3.6456,-.474,0;5.1144,.7891,0;5.2859,-.1961,0;5.6928,.3822,0;.4345,2.7636,0;
Duplicates	ChEBI192527
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192527.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192527.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192500-0000192749/ChEBI192527.sdf