CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196375_t0 (2539157)

Formula C₁₅H₁₄INO₃

MW 383.19

InChIKey KSBJEVSVORBFFS-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 35

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.78

logP 2.5091

PSA 66.4

MR 85.4585

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -53.6158

PM7_Total_Energy_ev -3326.13753

PM7_Electronic_Energy_ev -21971.25231

PM7_Dipole_Debye 5.45372

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.747

PM7_LUMO_Energy_ev -1.342

PM7_COSMO_Area_square_ang 316.56

PM7_COSMO_Volue_cubic_ang 352.16

PM7_Electron_Affinity_ev 1.342

PM7_Ionization_Energy_ev 8.747

PM7_Energy_Gap_ev 7.405

PM7_Global_Hardness_ev 3.7025

PM7_Global_Softness_ev 0.2700877785280216

PM7_Chemical_Potential_ev -5.0445

PM7_Electronigativity_ev 5.0445

PM7_Back_Donation_Energy_ev -0.925625

PM7_Electrophilicity_ev 3.43645918298447

OPENEYE_Name (2~{R},6~{Z})-2-hydroxy-6-[(4-iodoanilino)methylene]-2,5-dimethyl-cyclohex-4-ene-1,3-dione

SMILES c1cc(ccc1NC=C2C(=CC(=O)C(C2=O)(C)O)C)I

Canonical_SMILES Ic1ccc(cc1)N/C=C1/C(=CC(=O)[C@@](C1=O)(C)O)C

InChI 1/C15H14INO3/c1-9-7-13(18)15(2,20)14(19)12(9)8-17-11-5-3-10(16)4-6-11/h3-8,17,20H,1-2H3

InChI_3D 1S/C15H14INO3/c1-9-7-13(18)15(2,20)14(19)12(9)8-17-11-5-3-10(16)4-6-11/h3-8,17,20H,1-2H3/b12-8-/t15-/m1/s1

AuxInfo 1/0/N:14,15,3,4,1,2,7,12,8,6,5,9,10,11,13,20,16,17,18,19/E:(3,4)(5,6)/rA:34cCCCCCCCCCCCCCCCNOOOIHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;d7;s8;s7;s9;w9;s10s11;s8;s13;s5s12;d10;d11;s13;s6;s1;s2;s3;s4;s7;s12;s14;s14;s14;s15;s15;s15;s16;s19;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;.006,-4.0001,0;.006,-3,0;-.866,-2.5,0;-.8571,-4.5051,0;-1.738,-3,0;-.866,-1.5,0;-1.7291,-4.0051,0;1.5202,-2.1228,0;-2.7151,-3.8382,0;0,-1,0;-.8527,-5.5051,0;-2.6055,-2.5026,0;-2.3195,-5.6525,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.4398,-4.2488,0;-1.299,-1.25,0;1.7709,-2.5554,0;1.2696,-1.6901,0;1.9529,-1.8721,0;-2.6316,-3.3453,0;-2.7985,-4.3312,0;-3.2081,-3.7548,0;.433,-1.25,0;-1.9963,-6.0339,0;

Duplicates CHEMBL5196375_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196375_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196375_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196375_t0.sdf

Formula	C₁₅H₁₄INO₃
MW	383.19
InChIKey	KSBJEVSVORBFFS-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	35
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.78
logP	2.5091
PSA	66.4
MR	85.4585
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-53.6158
PM7_Total_Energy_ev	-3326.13753
PM7_Electronic_Energy_ev	-21971.25231
PM7_Dipole_Debye	5.45372
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.747
PM7_LUMO_Energy_ev	-1.342
PM7_COSMO_Area_square_ang	316.56
PM7_COSMO_Volue_cubic_ang	352.16
PM7_Electron_Affinity_ev	1.342
PM7_Ionization_Energy_ev	8.747
PM7_Energy_Gap_ev	7.405
PM7_Global_Hardness_ev	3.7025
PM7_Global_Softness_ev	0.2700877785280216
PM7_Chemical_Potential_ev	-5.0445
PM7_Electronigativity_ev	5.0445
PM7_Back_Donation_Energy_ev	-0.925625
PM7_Electrophilicity_ev	3.43645918298447
OPENEYE_Name	(2~{R},6~{Z})-2-hydroxy-6-[(4-iodoanilino)methylene]-2,5-dimethyl-cyclohex-4-ene-1,3-dione
SMILES	c1cc(ccc1NC=C2C(=CC(=O)C(C2=O)(C)O)C)I
Canonical_SMILES	Ic1ccc(cc1)N/C=C1/C(=CC(=O)[C@@](C1=O)(C)O)C
InChI	1/C15H14INO3/c1-9-7-13(18)15(2,20)14(19)12(9)8-17-11-5-3-10(16)4-6-11/h3-8,17,20H,1-2H3
InChI_3D	1S/C15H14INO3/c1-9-7-13(18)15(2,20)14(19)12(9)8-17-11-5-3-10(16)4-6-11/h3-8,17,20H,1-2H3/b12-8-/t15-/m1/s1
AuxInfo	1/0/N:14,15,3,4,1,2,7,12,8,6,5,9,10,11,13,20,16,17,18,19/E:(3,4)(5,6)/rA:34cCCCCCCCCCCCCCCCNOOOIHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;d7;s8;s7;s9;w9;s10s11;s8;s13;s5s12;d10;d11;s13;s6;s1;s2;s3;s4;s7;s12;s14;s14;s14;s15;s15;s15;s16;s19;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;.006,-4.0001,0;.006,-3,0;-.866,-2.5,0;-.8571,-4.5051,0;-1.738,-3,0;-.866,-1.5,0;-1.7291,-4.0051,0;1.5202,-2.1228,0;-2.7151,-3.8382,0;0,-1,0;-.8527,-5.5051,0;-2.6055,-2.5026,0;-2.3195,-5.6525,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;.4398,-4.2488,0;-1.299,-1.25,0;1.7709,-2.5554,0;1.2696,-1.6901,0;1.9529,-1.8721,0;-2.6316,-3.3453,0;-2.7985,-4.3312,0;-3.2081,-3.7548,0;.433,-1.25,0;-1.9963,-6.0339,0;
Duplicates	CHEMBL5196375_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196375_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196375_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196375_t0.sdf