CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193067 (106511)

Formula C₁₆H₁₃ClO₆

MW 336.73

InChIKey CBXSKYYDMDVVJP-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 23

Number_Rings 3

Number_Bonds 38

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 6

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.69

logP 2.4274

PSA 82.06

MR 81.6425

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -174.94493

PM7_Total_Energy_ev -4177.57444

PM7_Electronic_Energy_ev -29831.43783

PM7_Dipole_Debye 5.47048

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.521

PM7_LUMO_Energy_ev -1.093

PM7_COSMO_Area_square_ang 316.2

PM7_COSMO_Volue_cubic_ang 359.41

PM7_Electron_Affinity_ev 1.093

PM7_Ionization_Energy_ev 9.521

PM7_Energy_Gap_ev 8.428

PM7_Global_Hardness_ev 4.214

PM7_Global_Softness_ev 0.23730422401518747

PM7_Chemical_Potential_ev -5.307

PM7_Electronigativity_ev 5.307

PM7_Back_Donation_Energy_ev -1.0535

PM7_Electrophilicity_ev 3.3417476269577597

OPENEYE_Name (2~{S})-7-chloro-4-hydroxy-3',6-dimethoxy-5'-methyl-spiro[benzofuran-2,4'-cyclohexa-2,5-diene]-1',3-dione

SMILES c1c(c2c(c(c1OC)Cl)OC3(C2=O)C(=CC(=O)C=C3OC)C)O

Canonical_SMILES COC1=CC(=O)C=C([C@@]21Oc1c(C2=O)c(O)cc(c1Cl)OC)C

InChI 1/C16H13ClO6/c1-7-4-8(18)5-11(22-3)16(7)15(20)12-9(19)6-10(21-2)13(17)14(12)23-16/h4-6,19H,1-3H3

InChI_3D 1S/C16H13ClO6/c1-7-4-8(18)5-11(22-3)16(7)15(20)12-9(19)6-10(21-2)13(17)14(12)23-16/h4-6,19H,1-3H3/t16-/m0/s1

AuxInfo 1/0/N:14,15,16,7,8,1,10,12,4,5,11,2,6,3,9,13,23,18,20,17,21,22,19/rA:36cCCCCCCCCCCCCCCCCOOOOOOClHHHHHHHHHHHHH/rB:;d2;d1s2;s1;s3d5;;;s2;d7;d8;s7s8;s9s10s11;s10;;;d9;d12;s3s13;s4;s5s15;s11s16;s6;s1;s7;s8;s14;s14;s14;s15;s15;s15;s16;s16;s16;s20;/rC:-5.3039,.5392,0;-3.5581,.5304,0;-3.5649,-.4846,0;-4.4312,1.0428,0;-5.309,-.471,0;-4.4414,-.9778,0;-.5077,-.8672,0;-.5001,.8726,0;-2.5907,.8375,0;-1.5077,-.864,0;-1.5077,.8778,0;;-2.0078,.0085,0;-2.3875,-2.3768,0;-6.1826,-1.9666,0;-1.5046,2.6098,0;-2.2711,1.7851,0;1,-.0046,0;-2.6016,-.8047,0;-4.4275,2.0428,0;-6.1775,-.9666,0;-2.0061,1.7447,0;-4.4495,-1.9778,0;-5.7363,.7903,0;-.2597,-1.3014,0;-.2483,1.3046,0;-1.9553,-2.6281,0;-2.8197,-2.1254,0;-2.6389,-2.809,0;-5.6826,-1.9691,0;-6.6826,-1.9641,0;-6.1851,-2.4666,0;-1.072,2.3591,0;-1.9371,2.8606,0;-1.2538,3.0424,0;-4.8596,2.2944,0;

Duplicates ChEBI193067

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193067.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193067.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193067.sdf

Formula	C₁₆H₁₃ClO₆
MW	336.73
InChIKey	CBXSKYYDMDVVJP-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	23
Number_Rings	3
Number_Bonds	38
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	6
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.69
logP	2.4274
PSA	82.06
MR	81.6425
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-174.94493
PM7_Total_Energy_ev	-4177.57444
PM7_Electronic_Energy_ev	-29831.43783
PM7_Dipole_Debye	5.47048
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.521
PM7_LUMO_Energy_ev	-1.093
PM7_COSMO_Area_square_ang	316.2
PM7_COSMO_Volue_cubic_ang	359.41
PM7_Electron_Affinity_ev	1.093
PM7_Ionization_Energy_ev	9.521
PM7_Energy_Gap_ev	8.428
PM7_Global_Hardness_ev	4.214
PM7_Global_Softness_ev	0.23730422401518747
PM7_Chemical_Potential_ev	-5.307
PM7_Electronigativity_ev	5.307
PM7_Back_Donation_Energy_ev	-1.0535
PM7_Electrophilicity_ev	3.3417476269577597
OPENEYE_Name	(2~{S})-7-chloro-4-hydroxy-3',6-dimethoxy-5'-methyl-spiro[benzofuran-2,4'-cyclohexa-2,5-diene]-1',3-dione
SMILES	c1c(c2c(c(c1OC)Cl)OC3(C2=O)C(=CC(=O)C=C3OC)C)O
Canonical_SMILES	COC1=CC(=O)C=C([C@@]21Oc1c(C2=O)c(O)cc(c1Cl)OC)C
InChI	1/C16H13ClO6/c1-7-4-8(18)5-11(22-3)16(7)15(20)12-9(19)6-10(21-2)13(17)14(12)23-16/h4-6,19H,1-3H3
InChI_3D	1S/C16H13ClO6/c1-7-4-8(18)5-11(22-3)16(7)15(20)12-9(19)6-10(21-2)13(17)14(12)23-16/h4-6,19H,1-3H3/t16-/m0/s1
AuxInfo	1/0/N:14,15,16,7,8,1,10,12,4,5,11,2,6,3,9,13,23,18,20,17,21,22,19/rA:36cCCCCCCCCCCCCCCCCOOOOOOClHHHHHHHHHHHHH/rB:;d2;d1s2;s1;s3d5;;;s2;d7;d8;s7s8;s9s10s11;s10;;;d9;d12;s3s13;s4;s5s15;s11s16;s6;s1;s7;s8;s14;s14;s14;s15;s15;s15;s16;s16;s16;s20;/rC:-5.3039,.5392,0;-3.5581,.5304,0;-3.5649,-.4846,0;-4.4312,1.0428,0;-5.309,-.471,0;-4.4414,-.9778,0;-.5077,-.8672,0;-.5001,.8726,0;-2.5907,.8375,0;-1.5077,-.864,0;-1.5077,.8778,0;;-2.0078,.0085,0;-2.3875,-2.3768,0;-6.1826,-1.9666,0;-1.5046,2.6098,0;-2.2711,1.7851,0;1,-.0046,0;-2.6016,-.8047,0;-4.4275,2.0428,0;-6.1775,-.9666,0;-2.0061,1.7447,0;-4.4495,-1.9778,0;-5.7363,.7903,0;-.2597,-1.3014,0;-.2483,1.3046,0;-1.9553,-2.6281,0;-2.8197,-2.1254,0;-2.6389,-2.809,0;-5.6826,-1.9691,0;-6.6826,-1.9641,0;-6.1851,-2.4666,0;-1.072,2.3591,0;-1.9371,2.8606,0;-1.2538,3.0424,0;-4.8596,2.2944,0;
Duplicates	ChEBI193067
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193067.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193067.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193067.sdf