CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186213_t0 (2528043)

Formula C₁₇H₁₅IN₂O₄

MW 438.22

InChIKey DPNKJFYQVAIRFI-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 24

Number_Rings 4

Number_Bonds 42

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 5

ONatoms 6

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.27

logP 1.64568

PSA 90.63

MR 95.8528

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -80.58963

PM7_Total_Energy_ev -4066.8732

PM7_Electronic_Energy_ev -30826.82479

PM7_Dipole_Debye 8.67823

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.02

PM7_LUMO_Energy_ev -1.205

PM7_COSMO_Area_square_ang 336.72

PM7_COSMO_Volue_cubic_ang 397.83

PM7_Electron_Affinity_ev 1.205

PM7_Ionization_Energy_ev 9.02

PM7_Energy_Gap_ev 7.815

PM7_Global_Hardness_ev 3.9075

PM7_Global_Softness_ev 0.2559181062060141

PM7_Chemical_Potential_ev -5.1125

PM7_Electronigativity_ev 5.1125

PM7_Back_Donation_Energy_ev -0.976875

PM7_Electrophilicity_ev 3.3445497440818936

OPENEYE_Name 4-[(3~{a}~{S},4~{S},5~{R},7~{S},7~{a}~{R})-5-hydroxy-4,7-dimethyl-1,3-dioxo-3~{a},5,6,7~{a}-tetrahydro-4,7-epoxyisoindol-2-yl]-2-iodo-benzonitrile

SMILES C(#N)c1ccc(cc1I)N2C(=O)C3C(C2=O)C4(C(CC3(O4)C)O)C

Canonical_SMILES N#Cc1ccc(cc1I)N1C(=O)[C@@H]2[C@H](C1=O)[C@@]1(O[C@@]2(C)C[C@H]1O)C

InChI 1/C17H15IN2O4/c1-16-6-11(21)17(2,24-16)13-12(16)14(22)20(15(13)23)9-4-3-8(7-19)10(18)5-9/h3-5,11-13,21H,6H2,1-2H3

InChI_3D 1S/C17H15IN2O4/c1-16-6-11(21)17(2,24-16)13-12(16)14(22)20(15(13)23)9-4-3-8(7-19)10(18)5-9/h3-5,11-13,21H,6H2,1-2H3/t11-,12+,13-,16+,17-/m1/s1

AuxInfo 1/0/N:16,17,2,3,4,10,1,5,6,7,13,11,12,8,9,14,15,24,18,19,23,20,21,22/rA:39cCCCCCCCCCCCCCCCCCNNOOOOIHHHHHHHHHHHHHHH/rB:;d2;;s1s2;s3d4;s4d5;;;;s8;s9s11;s10;s10s11;s12s13;s14;s15;t1;s6s8s9;d8;d9;s14s15;s13;s7;s2;s3;s4;s10;s10;s11;s12;s13;s16;s16;s16;s17;s17;s17;s23;/rC:4.0051,-.0161,0;2.5057,.8569,0;1.5057,.8577,0;1.4994,-.8775,0;3.0051,-.0154,0;1,-.0051,0;2.5045,-.887,0;-.5982,-.8144,0;-.5899,.8205,0;-3.2852,-.4992,0;-1.5469,-.4983,0;-1.5474,.5076,0;-3.2856,.5069,0;-2.4251,-1.0122,0;-2.4139,1.0074,0;-2.4293,-2.0122,0;-2.4129,2.0074,0;5.0051,-.0168,0;;-.2952,-1.7674,0;-.2793,1.771,0;-2.9659,-.0171,0;-5.0092,.2039,0;3.0013,-1.7549,0;2.7566,1.2894,0;1.2572,1.2916,0;1.2466,-1.3088,0;-3.4606,-.9674,0;-3.7772,-.4102,0;-1.495,-.9956,0;-1.9803,.2574,0;-3.4559,.977,0;-1.9293,-2.0143,0;-2.9293,-2.0101,0;-2.4314,-2.5122,0;-2.9129,2.0079,0;-1.9129,2.0069,0;-2.4124,2.5074,0;-5.3304,.5871,0;

Duplicates CHEMBL5186213_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186213_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186213_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186213_t0.sdf

Formula	C₁₇H₁₅IN₂O₄
MW	438.22
InChIKey	DPNKJFYQVAIRFI-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	24
Number_Rings	4
Number_Bonds	42
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	5
ONatoms	6
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.27
logP	1.64568
PSA	90.63
MR	95.8528
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-80.58963
PM7_Total_Energy_ev	-4066.8732
PM7_Electronic_Energy_ev	-30826.82479
PM7_Dipole_Debye	8.67823
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.02
PM7_LUMO_Energy_ev	-1.205
PM7_COSMO_Area_square_ang	336.72
PM7_COSMO_Volue_cubic_ang	397.83
PM7_Electron_Affinity_ev	1.205
PM7_Ionization_Energy_ev	9.02
PM7_Energy_Gap_ev	7.815
PM7_Global_Hardness_ev	3.9075
PM7_Global_Softness_ev	0.2559181062060141
PM7_Chemical_Potential_ev	-5.1125
PM7_Electronigativity_ev	5.1125
PM7_Back_Donation_Energy_ev	-0.976875
PM7_Electrophilicity_ev	3.3445497440818936
OPENEYE_Name	4-[(3~{a}~{S},4~{S},5~{R},7~{S},7~{a}~{R})-5-hydroxy-4,7-dimethyl-1,3-dioxo-3~{a},5,6,7~{a}-tetrahydro-4,7-epoxyisoindol-2-yl]-2-iodo-benzonitrile
SMILES	C(#N)c1ccc(cc1I)N2C(=O)C3C(C2=O)C4(C(CC3(O4)C)O)C
Canonical_SMILES	N#Cc1ccc(cc1I)N1C(=O)[C@@H]2[C@H](C1=O)[C@@]1(O[C@@]2(C)C[C@H]1O)C
InChI	1/C17H15IN2O4/c1-16-6-11(21)17(2,24-16)13-12(16)14(22)20(15(13)23)9-4-3-8(7-19)10(18)5-9/h3-5,11-13,21H,6H2,1-2H3
InChI_3D	1S/C17H15IN2O4/c1-16-6-11(21)17(2,24-16)13-12(16)14(22)20(15(13)23)9-4-3-8(7-19)10(18)5-9/h3-5,11-13,21H,6H2,1-2H3/t11-,12+,13-,16+,17-/m1/s1
AuxInfo	1/0/N:16,17,2,3,4,10,1,5,6,7,13,11,12,8,9,14,15,24,18,19,23,20,21,22/rA:39cCCCCCCCCCCCCCCCCCNNOOOOIHHHHHHHHHHHHHHH/rB:;d2;;s1s2;s3d4;s4d5;;;;s8;s9s11;s10;s10s11;s12s13;s14;s15;t1;s6s8s9;d8;d9;s14s15;s13;s7;s2;s3;s4;s10;s10;s11;s12;s13;s16;s16;s16;s17;s17;s17;s23;/rC:4.0051,-.0161,0;2.5057,.8569,0;1.5057,.8577,0;1.4994,-.8775,0;3.0051,-.0154,0;1,-.0051,0;2.5045,-.887,0;-.5982,-.8144,0;-.5899,.8205,0;-3.2852,-.4992,0;-1.5469,-.4983,0;-1.5474,.5076,0;-3.2856,.5069,0;-2.4251,-1.0122,0;-2.4139,1.0074,0;-2.4293,-2.0122,0;-2.4129,2.0074,0;5.0051,-.0168,0;;-.2952,-1.7674,0;-.2793,1.771,0;-2.9659,-.0171,0;-5.0092,.2039,0;3.0013,-1.7549,0;2.7566,1.2894,0;1.2572,1.2916,0;1.2466,-1.3088,0;-3.4606,-.9674,0;-3.7772,-.4102,0;-1.495,-.9956,0;-1.9803,.2574,0;-3.4559,.977,0;-1.9293,-2.0143,0;-2.9293,-2.0101,0;-2.4314,-2.5122,0;-2.9129,2.0079,0;-1.9129,2.0069,0;-2.4124,2.5074,0;-5.3304,.5871,0;
Duplicates	CHEMBL5186213_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186213_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186213_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186000-0005186249/CHEMBL5186213_t0.sdf