CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07035 (6383)

Formula C₁₇H₁₅IN₂O₂

MW 406.22

InChIKey XMFUXIRAVPMVRS-UYBDAZJANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 37

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 38

Rotat_Bonds 4

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.27

logP 4.17938

PSA 65.88

MR 95.6817

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 17.77392

PM7_Total_Energy_ev -3475.56636

PM7_Electronic_Energy_ev -24980.359

PM7_Dipole_Debye 7.03541

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.515

PM7_LUMO_Energy_ev -1.061

PM7_COSMO_Area_square_ang 335.74

PM7_COSMO_Volue_cubic_ang 387.86

PM7_Electron_Affinity_ev 1.061

PM7_Ionization_Energy_ev 8.515

PM7_Energy_Gap_ev 7.454

PM7_Global_Hardness_ev 3.727

PM7_Global_Softness_ev 0.26831231553528306

PM7_Chemical_Potential_ev -4.788

PM7_Electronigativity_ev 4.788

PM7_Back_Donation_Energy_ev -0.93175

PM7_Electrophilicity_ev 3.075522404078347

OPENEYE_Name (~{E})-3-[3-[(3-ethyl-5-iodo-2-methyl-6-oxo-1~{H}-pyridin-4-yl)oxy]phenyl]prop-2-enenitrile

SMILES C(#N)C=Cc1cccc(c1)Oc2c(c([nH]c(=O)c2I)C)CC

Canonical_SMILES N#C/C=C/c1cccc(c1)Oc1c(CC)c(C)[nH]c(=O)c1I

InChI 1/C17H15IN2O2/c1-3-14-11(2)20-17(21)15(18)16(14)22-13-8-4-6-12(10-13)7-5-9-19/h4-8,10H,3H2,1-2H3,(H,20,21)/f/h20H

InChI_3D 1S/C17H15IN2O2/c1-3-14-11(2)20-17(21)15(18)16(14)22-13-8-4-6-12(10-13)7-5-9-19/h4-8,10H,3H2,1-2H3,(H,20,21)/b7-5+

AuxInfo 1/1/N:16,15,17,2,13,3,14,4,1,5,11,6,7,8,10,9,12,22,18,19,20,21/F:m/rA:37nCCCCCCCCCCCCCCCCCNNOOIHHHHHHHHHHHHHHH/rB:;d2;s2;;s3d5;d4s5;;s8;d9;d8;s10;s1;s6w13;s11;;s8s16;t1;s11s12;d12;s7s9;s10;s2;s3;s4;s5;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s19;/rC:1.5296,-5.884,0;3.2595,-1.8802,0;3.2566,-2.8802,0;2.389,-1.3776,0;1.5215,-2.8801,0;2.392,-3.3827,0;1.5155,-1.875,0;-.8675,.4975,0;;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;1.5282,-4.884,0;2.3935,-4.3827,0;-1.735,2.0001,0;-2.5981,-.505,0;-1.7328,-.0038,0;1.5311,-6.884,0;0,2.0104,0;1.735,2.0001,0;0,-1,0;1.7328,-.0038,0;3.6929,-1.6308,0;3.6896,-3.1302,0;2.3905,-.8776,0;1.0892,-3.1314,0;1.0948,-4.6346,0;2.8268,-4.6321,0;-1.9837,1.5664,0;-1.4863,2.4339,0;-2.1687,2.2489,0;-2.3475,-.9377,0;-2.8487,-.0724,0;-3.0307,-.7556,0;-1.4822,-.4364,0;-1.9834,.4289,0;0,2.5104,0;

Duplicates DB07035

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07035.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07035.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07035.sdf

Formula	C₁₇H₁₅IN₂O₂
MW	406.22
InChIKey	XMFUXIRAVPMVRS-UYBDAZJANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	37
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	38
Rotat_Bonds	4
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.27
logP	4.17938
PSA	65.88
MR	95.6817
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	17.77392
PM7_Total_Energy_ev	-3475.56636
PM7_Electronic_Energy_ev	-24980.359
PM7_Dipole_Debye	7.03541
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.515
PM7_LUMO_Energy_ev	-1.061
PM7_COSMO_Area_square_ang	335.74
PM7_COSMO_Volue_cubic_ang	387.86
PM7_Electron_Affinity_ev	1.061
PM7_Ionization_Energy_ev	8.515
PM7_Energy_Gap_ev	7.454
PM7_Global_Hardness_ev	3.727
PM7_Global_Softness_ev	0.26831231553528306
PM7_Chemical_Potential_ev	-4.788
PM7_Electronigativity_ev	4.788
PM7_Back_Donation_Energy_ev	-0.93175
PM7_Electrophilicity_ev	3.075522404078347
OPENEYE_Name	(~{E})-3-[3-[(3-ethyl-5-iodo-2-methyl-6-oxo-1~{H}-pyridin-4-yl)oxy]phenyl]prop-2-enenitrile
SMILES	C(#N)C=Cc1cccc(c1)Oc2c(c([nH]c(=O)c2I)C)CC
Canonical_SMILES	N#C/C=C/c1cccc(c1)Oc1c(CC)c(C)[nH]c(=O)c1I
InChI	1/C17H15IN2O2/c1-3-14-11(2)20-17(21)15(18)16(14)22-13-8-4-6-12(10-13)7-5-9-19/h4-8,10H,3H2,1-2H3,(H,20,21)/f/h20H
InChI_3D	1S/C17H15IN2O2/c1-3-14-11(2)20-17(21)15(18)16(14)22-13-8-4-6-12(10-13)7-5-9-19/h4-8,10H,3H2,1-2H3,(H,20,21)/b7-5+
AuxInfo	1/1/N:16,15,17,2,13,3,14,4,1,5,11,6,7,8,10,9,12,22,18,19,20,21/F:m/rA:37nCCCCCCCCCCCCCCCCCNNOOIHHHHHHHHHHHHHHH/rB:;d2;s2;;s3d5;d4s5;;s8;d9;d8;s10;s1;s6w13;s11;;s8s16;t1;s11s12;d12;s7s9;s10;s2;s3;s4;s5;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s19;/rC:1.5296,-5.884,0;3.2595,-1.8802,0;3.2566,-2.8802,0;2.389,-1.3776,0;1.5215,-2.8801,0;2.392,-3.3827,0;1.5155,-1.875,0;-.8675,.4975,0;;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;1.5282,-4.884,0;2.3935,-4.3827,0;-1.735,2.0001,0;-2.5981,-.505,0;-1.7328,-.0038,0;1.5311,-6.884,0;0,2.0104,0;1.735,2.0001,0;0,-1,0;1.7328,-.0038,0;3.6929,-1.6308,0;3.6896,-3.1302,0;2.3905,-.8776,0;1.0892,-3.1314,0;1.0948,-4.6346,0;2.8268,-4.6321,0;-1.9837,1.5664,0;-1.4863,2.4339,0;-2.1687,2.2489,0;-2.3475,-.9377,0;-2.8487,-.0724,0;-3.0307,-.7556,0;-1.4822,-.4364,0;-1.9834,.4289,0;0,2.5104,0;
Duplicates	DB07035
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07035.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07035.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007000-0000007249/DB07035.sdf