CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196375_t1 (2539158)

Formula C₁₅H₁₄INO₃

MW 383.19

InChIKey YMYGENCDJGMQDA-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 2

ONatoms 4

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2

logP 2.4588

PSA 66.73

MR 85.8358

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -39.76879

PM7_Total_Energy_ev -3325.56861

PM7_Electronic_Energy_ev -22407.6011

PM7_Dipole_Debye 4.91782

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.959

PM7_LUMO_Energy_ev -0.732

PM7_COSMO_Area_square_ang 309.41

PM7_COSMO_Volue_cubic_ang 357.73

PM7_Electron_Affinity_ev 0.732

PM7_Ionization_Energy_ev 8.959

PM7_Energy_Gap_ev 8.227

PM7_Global_Hardness_ev 4.1135

PM7_Global_Softness_ev 0.24310198128114743

PM7_Chemical_Potential_ev -4.8455

PM7_Electronigativity_ev 4.8455

PM7_Back_Donation_Energy_ev -1.028375

PM7_Electrophilicity_ev 2.853879938008995

OPENEYE_Name (2~{R},6~{S})-2-hydroxy-6-[(~{E})-(4-iodophenyl)iminomethyl]-2,5-dimethyl-cyclohex-4-ene-1,3-dione

SMILES c1cc(ccc1N=CC2C(=CC(=O)C(C2=O)(C)O)C)I

Canonical_SMILES CC1=CC(=O)[C@@](C(=O)[C@@H]1/C=N/c1ccc(cc1)I)(C)O

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/h3-8,12,20H,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/h3-8,12,20H,1-2H3/b17-8+/t12-,15-/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;s9;s10s11;s8;s13;s5w12;d10;d11;s13;s6;s1;s2;s3;s4;s7;s9;s12;s14;s14;s14;s15;s15;s15;s19;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-1.1605,-5.7099,0;-.5185,-4.9432,0;-.866,-4,0;-2.1465,-5.543,0;-1.8556,-3.8235,0;-.866,-2.25,0;-2.494,-4.5998,0;.4667,-5.1144,0;-3.6294,-3.2681,0;0,-1.75,0;-2.7852,-6.3125,0;-2.2013,-2.8852,0;-4.0044,-5.4837,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.9877,-6.1791,0;-.3738,-3.9122,0;-1.299,-2,0;.3811,-5.607,0;.5523,-4.6218,0;.9593,-5.2,0;-3.249,-2.9437,0;-3.9538,-2.8876,0;-4.0099,-3.5925,0;-4.0014,-5.9837,0;

Duplicates CHEMBL5196375_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196375_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196375_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196375_t1.sdf

Formula	C₁₅H₁₄INO₃
MW	383.19
InChIKey	YMYGENCDJGMQDA-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	2
ONatoms	4
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2
logP	2.4588
PSA	66.73
MR	85.8358
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-39.76879
PM7_Total_Energy_ev	-3325.56861
PM7_Electronic_Energy_ev	-22407.6011
PM7_Dipole_Debye	4.91782
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.959
PM7_LUMO_Energy_ev	-0.732
PM7_COSMO_Area_square_ang	309.41
PM7_COSMO_Volue_cubic_ang	357.73
PM7_Electron_Affinity_ev	0.732
PM7_Ionization_Energy_ev	8.959
PM7_Energy_Gap_ev	8.227
PM7_Global_Hardness_ev	4.1135
PM7_Global_Softness_ev	0.24310198128114743
PM7_Chemical_Potential_ev	-4.8455
PM7_Electronigativity_ev	4.8455
PM7_Back_Donation_Energy_ev	-1.028375
PM7_Electrophilicity_ev	2.853879938008995
OPENEYE_Name	(2~{R},6~{S})-2-hydroxy-6-[(~{E})-(4-iodophenyl)iminomethyl]-2,5-dimethyl-cyclohex-4-ene-1,3-dione
SMILES	c1cc(ccc1N=CC2C(=CC(=O)C(C2=O)(C)O)C)I
Canonical_SMILES	CC1=CC(=O)[C@@](C(=O)[C@@H]1/C=N/c1ccc(cc1)I)(C)O
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/h3-8,12,20H,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/h3-8,12,20H,1-2H3/b17-8+/t12-,15-/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;s9;s10s11;s8;s13;s5w12;d10;d11;s13;s6;s1;s2;s3;s4;s7;s9;s12;s14;s14;s14;s15;s15;s15;s19;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-1.1605,-5.7099,0;-.5185,-4.9432,0;-.866,-4,0;-2.1465,-5.543,0;-1.8556,-3.8235,0;-.866,-2.25,0;-2.494,-4.5998,0;.4667,-5.1144,0;-3.6294,-3.2681,0;0,-1.75,0;-2.7852,-6.3125,0;-2.2013,-2.8852,0;-4.0044,-5.4837,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.9877,-6.1791,0;-.3738,-3.9122,0;-1.299,-2,0;.3811,-5.607,0;.5523,-4.6218,0;.9593,-5.2,0;-3.249,-2.9437,0;-3.9538,-2.8876,0;-4.0099,-3.5925,0;-4.0014,-5.9837,0;
Duplicates	CHEMBL5196375_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196375_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196375_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196375_t1.sdf