CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191996_s0 (2534349)

Formula C₁₅H₁₃IO₃

MW 368.17

InChIKey WQJLEYZEHBCQGL-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 19

Number_Rings 3

Number_Bonds 34

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 3

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3

logP 3.3222

PSA 43.37

MR 80.25

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -60.07579

PM7_Total_Energy_ev -3126.55532

PM7_Electronic_Energy_ev -21200.16062

PM7_Dipole_Debye 2.5065

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.98

PM7_LUMO_Energy_ev -1.697

PM7_COSMO_Area_square_ang 281.61

PM7_COSMO_Volue_cubic_ang 325.38

PM7_Electron_Affinity_ev 1.697

PM7_Ionization_Energy_ev 8.98

PM7_Energy_Gap_ev 7.283

PM7_Global_Hardness_ev 3.6415

PM7_Global_Softness_ev 0.27461211039406835

PM7_Chemical_Potential_ev -5.3385

PM7_Electronigativity_ev 5.3385

PM7_Back_Donation_Energy_ev -0.910375

PM7_Electrophilicity_ev 3.913165213510916

OPENEYE_Name (3~{R})-3-iodo-2,2-dimethyl-3,4-dihydrobenzo[g]chromene-5,10-dione

SMILES c1ccc2c(c1)C(=O)C3=C(C2=O)OC(C(C3)I)(C)C

Canonical_SMILES O=C1C2=C(C[C@H](C(O2)(C)C)I)C(=O)c2c1cccc2

InChI 1/C15H13IO3/c1-15(2)11(16)7-10-12(17)8-5-3-4-6-9(8)13(18)14(10)19-15/h3-6,11H,7H2,1-2H3

InChI_3D 1S/C15H13IO3/c1-15(2)11(16)7-10-12(17)8-5-3-4-6-9(8)13(18)14(10)19-15/h3-6,11H,7H2,1-2H3/t11-/m1/s1

AuxInfo 1/0/N:14,15,1,2,3,4,11,5,6,9,12,7,8,10,13,19,16,17,18/E:(1,2)/rA:32cCCCCCCCCCCCCCCCOOOIHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;s6;s7;s8d9;s9;s11;s12;s13;s13;d7;d8;s10s13;s12;s1;s2;s3;s4;s11;s11;s12;s14;s14;s14;s15;s15;s15;/rC:;0,-1.0056,0;.8679,.5078,0;.8679,-1.5034,0;1.7358,0,0;1.7371,-1.0056,0;2.6012,.5067,0;2.6038,-1.5045,0;3.4735,.0022,0;3.4738,-1.0059,0;4.3415,.5093,0;5.2154,.0028,0;5.2158,-1.0053,0;6.9394,-.7023,0;5.8119,-2.6506,0;2.5985,1.5067,0;2.6028,-2.5045,0;4.3422,-1.5069,0;5.5583,.9422,0;-.4337,.2487,0;-.4327,-1.2562,0;.8679,1.0078,0;.8677,-2.0034,0;4.019,.8914,0;4.6627,.8925,0;5.7078,-.0842,0;6.8528,-.2099,0;7.0259,-1.1948,0;7.4318,-.6158,0;6.282,-2.4803,0;5.3418,-2.821,0;5.9823,-3.1207,0;

Duplicates CHEMBL5191996_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191996_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191996_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191996_s0.sdf

Formula	C₁₅H₁₃IO₃
MW	368.17
InChIKey	WQJLEYZEHBCQGL-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	19
Number_Rings	3
Number_Bonds	34
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	3
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3
logP	3.3222
PSA	43.37
MR	80.25
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-60.07579
PM7_Total_Energy_ev	-3126.55532
PM7_Electronic_Energy_ev	-21200.16062
PM7_Dipole_Debye	2.5065
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.98
PM7_LUMO_Energy_ev	-1.697
PM7_COSMO_Area_square_ang	281.61
PM7_COSMO_Volue_cubic_ang	325.38
PM7_Electron_Affinity_ev	1.697
PM7_Ionization_Energy_ev	8.98
PM7_Energy_Gap_ev	7.283
PM7_Global_Hardness_ev	3.6415
PM7_Global_Softness_ev	0.27461211039406835
PM7_Chemical_Potential_ev	-5.3385
PM7_Electronigativity_ev	5.3385
PM7_Back_Donation_Energy_ev	-0.910375
PM7_Electrophilicity_ev	3.913165213510916
OPENEYE_Name	(3~{R})-3-iodo-2,2-dimethyl-3,4-dihydrobenzo[g]chromene-5,10-dione
SMILES	c1ccc2c(c1)C(=O)C3=C(C2=O)OC(C(C3)I)(C)C
Canonical_SMILES	O=C1C2=C(C[C@H](C(O2)(C)C)I)C(=O)c2c1cccc2
InChI	1/C15H13IO3/c1-15(2)11(16)7-10-12(17)8-5-3-4-6-9(8)13(18)14(10)19-15/h3-6,11H,7H2,1-2H3
InChI_3D	1S/C15H13IO3/c1-15(2)11(16)7-10-12(17)8-5-3-4-6-9(8)13(18)14(10)19-15/h3-6,11H,7H2,1-2H3/t11-/m1/s1
AuxInfo	1/0/N:14,15,1,2,3,4,11,5,6,9,12,7,8,10,13,19,16,17,18/E:(1,2)/rA:32cCCCCCCCCCCCCCCCOOOIHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;s6;s7;s8d9;s9;s11;s12;s13;s13;d7;d8;s10s13;s12;s1;s2;s3;s4;s11;s11;s12;s14;s14;s14;s15;s15;s15;/rC:;0,-1.0056,0;.8679,.5078,0;.8679,-1.5034,0;1.7358,0,0;1.7371,-1.0056,0;2.6012,.5067,0;2.6038,-1.5045,0;3.4735,.0022,0;3.4738,-1.0059,0;4.3415,.5093,0;5.2154,.0028,0;5.2158,-1.0053,0;6.9394,-.7023,0;5.8119,-2.6506,0;2.5985,1.5067,0;2.6028,-2.5045,0;4.3422,-1.5069,0;5.5583,.9422,0;-.4337,.2487,0;-.4327,-1.2562,0;.8679,1.0078,0;.8677,-2.0034,0;4.019,.8914,0;4.6627,.8925,0;5.7078,-.0842,0;6.8528,-.2099,0;7.0259,-1.1948,0;7.4318,-.6158,0;6.282,-2.4803,0;5.3418,-2.821,0;5.9823,-3.1207,0;
Duplicates	CHEMBL5191996_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191996_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191996_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191996_s0.sdf