CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193066 (106510)

Formula C₁₆H₁₃ClO₆

MW 336.73

InChIKey DSJPUSRRLBBBAS-HVXGNTDUNA-L

Entry_Date 2023-11-01

Net_Charge -2

Number_Atoms 38

Number_Heavy_Atoms 23

Number_Rings 2

Number_Bonds 39

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.44

logP 3.0134

PSA 96.22

MR 85.3455

ABS 0.56

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -205.92853

PM7_Total_Energy_ev -4178.94932

PM7_Electronic_Energy_ev -29562.08955

PM7_Dipole_Debye 12.27273

PM7_Point_Group C1

PM7_HOMO_Energy_ev -0.542

PM7_LUMO_Energy_ev 5.507

PM7_COSMO_Area_square_ang 307.74

PM7_COSMO_Volue_cubic_ang 372.72

PM7_Electron_Affinity_ev -5.507

PM7_Ionization_Energy_ev 0.542

PM7_Energy_Gap_ev 6.049

PM7_Global_Hardness_ev 3.0245

PM7_Global_Softness_ev 0.3306331625061994

PM7_Chemical_Potential_ev 2.4825

PM7_Electronigativity_ev -2.4825

PM7_Back_Donation_Energy_ev -0.756125

PM7_Electrophilicity_ev 1.0188140601752356

OPENEYE_Name 4-chloro-2-(4-hydroxy-2-methoxy-6-methyl-benzoyl)-5-methoxy-benzene-1,3-diolate

SMILES c1c(c(c(cc1O)OC)C(=O)c2c(cc(c(c2[O-])Cl)OC)[O-])C

Canonical_SMILES COc1cc(O)cc(c1C(=O)c1c(O)cc(c(c1O)Cl)OC)C

InChI 1/C16H15ClO6/c1-7-4-8(18)5-10(22-2)12(7)15(20)13-9(19)6-11(23-3)14(17)16(13)21/h4-6,18-19,21H,1-3H3/p-2/fC16H13ClO6/h19,21h/q-2

InChI_3D 1S/C16H15ClO6/c1-7-4-8(18)5-10(22-2)12(7)15(20)13-9(19)6-11(23-3)14(17)16(13)21/h4-6,18-19,21H,1-3H3

AuxInfo 1/1/N:14,16,15,1,3,2,6,9,7,11,10,4,5,12,13,8,23,20,17,19,18,22,21/F:m/rA:36nCCCCCCCCCCCCCCCCO-O-OOOOClHHHHHHHHHHHHH/rB:;;;;d1s4;d2s5;d5;s1d3;s2;s3d4;s8d10;s4s5;s6;;;s7;s8;d13;s9;s10s15;s11s16;s12;s1;s2;s3;s14;s14;s14;s15;s15;s15;s16;s16;s16;s20;/rC:;-3.2649,5.6219,0;.8675,1.5027,0;-.8675,1.5027,0;-2.3908,4.1232,0;-.8675,.4975,0;-3.2576,4.6219,0;-1.5225,4.6296,0;.8675,.4975,0;-2.3966,6.1284,0;0,2.0104,0;-1.521,5.6348,0;-2.3856,2.3732,0;-1.7328,-.0038,0;-3.2736,7.622,0;.866,3.5104,0;-4.1214,4.1181,0;-.6557,4.1309,0;-3.2502,1.8707,0;1.7328,-.0038,0;-2.4039,7.1283,0;0,3.0104,0;-.6572,6.1386,0;0,-.5,0;-3.6994,5.8694,0;1.3012,1.7514,0;-1.9834,.4289,0;-1.4822,-.4364,0;-2.1654,-.2544,0;-3.5204,7.1871,0;-3.7084,7.8688,0;-3.0268,8.0568,0;1.116,3.0774,0;1.299,3.7604,0;.616,3.9434,0;2.1662,.2456,0;

Duplicates ChEBI193066

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193066.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193066.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193066.sdf

Formula	C₁₆H₁₃ClO₆
MW	336.73
InChIKey	DSJPUSRRLBBBAS-HVXGNTDUNA-L
Entry_Date	2023-11-01
Net_Charge	-2
Number_Atoms	38
Number_Heavy_Atoms	23
Number_Rings	2
Number_Bonds	39
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.44
logP	3.0134
PSA	96.22
MR	85.3455
ABS	0.56
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-205.92853
PM7_Total_Energy_ev	-4178.94932
PM7_Electronic_Energy_ev	-29562.08955
PM7_Dipole_Debye	12.27273
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-0.542
PM7_LUMO_Energy_ev	5.507
PM7_COSMO_Area_square_ang	307.74
PM7_COSMO_Volue_cubic_ang	372.72
PM7_Electron_Affinity_ev	-5.507
PM7_Ionization_Energy_ev	0.542
PM7_Energy_Gap_ev	6.049
PM7_Global_Hardness_ev	3.0245
PM7_Global_Softness_ev	0.3306331625061994
PM7_Chemical_Potential_ev	2.4825
PM7_Electronigativity_ev	-2.4825
PM7_Back_Donation_Energy_ev	-0.756125
PM7_Electrophilicity_ev	1.0188140601752356
OPENEYE_Name	4-chloro-2-(4-hydroxy-2-methoxy-6-methyl-benzoyl)-5-methoxy-benzene-1,3-diolate
SMILES	c1c(c(c(cc1O)OC)C(=O)c2c(cc(c(c2[O-])Cl)OC)[O-])C
Canonical_SMILES	COc1cc(O)cc(c1C(=O)c1c(O)cc(c(c1O)Cl)OC)C
InChI	1/C16H15ClO6/c1-7-4-8(18)5-10(22-2)12(7)15(20)13-9(19)6-11(23-3)14(17)16(13)21/h4-6,18-19,21H,1-3H3/p-2/fC16H13ClO6/h19,21h/q-2
InChI_3D	1S/C16H15ClO6/c1-7-4-8(18)5-10(22-2)12(7)15(20)13-9(19)6-11(23-3)14(17)16(13)21/h4-6,18-19,21H,1-3H3
AuxInfo	1/1/N:14,16,15,1,3,2,6,9,7,11,10,4,5,12,13,8,23,20,17,19,18,22,21/F:m/rA:36nCCCCCCCCCCCCCCCCO-O-OOOOClHHHHHHHHHHHHH/rB:;;;;d1s4;d2s5;d5;s1d3;s2;s3d4;s8d10;s4s5;s6;;;s7;s8;d13;s9;s10s15;s11s16;s12;s1;s2;s3;s14;s14;s14;s15;s15;s15;s16;s16;s16;s20;/rC:;-3.2649,5.6219,0;.8675,1.5027,0;-.8675,1.5027,0;-2.3908,4.1232,0;-.8675,.4975,0;-3.2576,4.6219,0;-1.5225,4.6296,0;.8675,.4975,0;-2.3966,6.1284,0;0,2.0104,0;-1.521,5.6348,0;-2.3856,2.3732,0;-1.7328,-.0038,0;-3.2736,7.622,0;.866,3.5104,0;-4.1214,4.1181,0;-.6557,4.1309,0;-3.2502,1.8707,0;1.7328,-.0038,0;-2.4039,7.1283,0;0,3.0104,0;-.6572,6.1386,0;0,-.5,0;-3.6994,5.8694,0;1.3012,1.7514,0;-1.9834,.4289,0;-1.4822,-.4364,0;-2.1654,-.2544,0;-3.5204,7.1871,0;-3.7084,7.8688,0;-3.0268,8.0568,0;1.116,3.0774,0;1.299,3.7604,0;.616,3.9434,0;2.1662,.2456,0;
Duplicates	ChEBI193066
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193066.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193066.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193066.sdf