CompChem-Database: compound details

CompChem-Database: details for selected entry

DB13021 (10784)

Formula C₁₃H₁₃IN₂O₂

MW 356.16

InChIKey KECBLXVYTIVCTG-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 32

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 4

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.98

logP 2.8836

PSA 44.12

MR 76.7795

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -8.10399

PM7_Total_Energy_ev -2957.7682

PM7_Electronic_Energy_ev -19125.61605

PM7_Dipole_Debye 2.93349

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.009

PM7_LUMO_Energy_ev -0.736

PM7_COSMO_Area_square_ang 289.91

PM7_COSMO_Volue_cubic_ang 323.05

PM7_Electron_Affinity_ev 0.736

PM7_Ionization_Energy_ev 9.009

PM7_Energy_Gap_ev 8.273

PM7_Global_Hardness_ev 4.1365

PM7_Global_Softness_ev 0.24175027196905596

PM7_Chemical_Potential_ev -4.8725

PM7_Electronigativity_ev 4.8725

PM7_Back_Donation_Energy_ev -1.034125

PM7_Electrophilicity_ev 2.869727577662275

OPENEYE_Name methyl 3-[(1~{R})-1-(4-iodophenyl)ethyl]imidazole-4-carboxylate

SMILES c1cc(ccc1C(C)n2cncc2C(=O)OC)I

Canonical_SMILES COC(=O)c1cncn1[C@@H](c1ccc(cc1)I)C

InChI 1/C13H13IN2O2/c1-9(10-3-5-11(14)6-4-10)16-8-15-7-12(16)13(17)18-2/h3-9H,1-2H3

InChI_3D 1S/C13H13IN2O2/c1-9(10-3-5-11(14)6-4-10)16-8-15-7-12(16)13(17)18-2/h3-9H,1-2H3/t9-/m1/s1

AuxInfo 1/0/N:11,12,1,2,3,4,5,6,13,7,8,9,10,18,14,15,16,17/E:(3,4)(5,6)/rA:31cCCCCCCCCCCCCCNNOOIHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;s3d4;d5;s9;;;s7s11;s5d6;s6s9s13;d10;s10s12;s8;s1;s2;s3;s4;s5;s6;s11;s11;s11;s12;s12;s12;s13;/rC:-.3729,5.5388,0;1.3621,5.5414,0;-.3744,6.544,0;1.3606,6.5466,0;;1.3131,.9519,0;.4954,5.0426,0;.4923,7.053,0;-.3065,.9519,0;-1.2577,1.2606,0;1.498,3.2941,0;-2.9517,.8998,0;.498,3.2926,0;1.0014,0,0;.5007,1.5426,0;-1.466,2.2386,0;-2.0006,.5911,0;.4907,8.053,0;-.8052,5.2875,0;1.7951,5.2915,0;-.8086,6.792,0;1.7939,6.796,0;-.2944,-.4041,0;1.7888,1.1058,0;1.4973,3.7941,0;1.998,3.2949,0;1.4988,2.7941,0;-3.1061,.4242,0;-2.7974,1.3754,0;-3.4273,1.0541,0;-.002,3.2918,0;

Duplicates DB13021

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13021.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13021.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13021.sdf

Formula	C₁₃H₁₃IN₂O₂
MW	356.16
InChIKey	KECBLXVYTIVCTG-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	32
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	4
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.98
logP	2.8836
PSA	44.12
MR	76.7795
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-8.10399
PM7_Total_Energy_ev	-2957.7682
PM7_Electronic_Energy_ev	-19125.61605
PM7_Dipole_Debye	2.93349
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.009
PM7_LUMO_Energy_ev	-0.736
PM7_COSMO_Area_square_ang	289.91
PM7_COSMO_Volue_cubic_ang	323.05
PM7_Electron_Affinity_ev	0.736
PM7_Ionization_Energy_ev	9.009
PM7_Energy_Gap_ev	8.273
PM7_Global_Hardness_ev	4.1365
PM7_Global_Softness_ev	0.24175027196905596
PM7_Chemical_Potential_ev	-4.8725
PM7_Electronigativity_ev	4.8725
PM7_Back_Donation_Energy_ev	-1.034125
PM7_Electrophilicity_ev	2.869727577662275
OPENEYE_Name	methyl 3-[(1~{R})-1-(4-iodophenyl)ethyl]imidazole-4-carboxylate
SMILES	c1cc(ccc1C(C)n2cncc2C(=O)OC)I
Canonical_SMILES	COC(=O)c1cncn1[C@@H](c1ccc(cc1)I)C
InChI	1/C13H13IN2O2/c1-9(10-3-5-11(14)6-4-10)16-8-15-7-12(16)13(17)18-2/h3-9H,1-2H3
InChI_3D	1S/C13H13IN2O2/c1-9(10-3-5-11(14)6-4-10)16-8-15-7-12(16)13(17)18-2/h3-9H,1-2H3/t9-/m1/s1
AuxInfo	1/0/N:11,12,1,2,3,4,5,6,13,7,8,9,10,18,14,15,16,17/E:(3,4)(5,6)/rA:31cCCCCCCCCCCCCCNNOOIHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;s3d4;d5;s9;;;s7s11;s5d6;s6s9s13;d10;s10s12;s8;s1;s2;s3;s4;s5;s6;s11;s11;s11;s12;s12;s12;s13;/rC:-.3729,5.5388,0;1.3621,5.5414,0;-.3744,6.544,0;1.3606,6.5466,0;;1.3131,.9519,0;.4954,5.0426,0;.4923,7.053,0;-.3065,.9519,0;-1.2577,1.2606,0;1.498,3.2941,0;-2.9517,.8998,0;.498,3.2926,0;1.0014,0,0;.5007,1.5426,0;-1.466,2.2386,0;-2.0006,.5911,0;.4907,8.053,0;-.8052,5.2875,0;1.7951,5.2915,0;-.8086,6.792,0;1.7939,6.796,0;-.2944,-.4041,0;1.7888,1.1058,0;1.4973,3.7941,0;1.998,3.2949,0;1.4988,2.7941,0;-3.1061,.4242,0;-2.7974,1.3754,0;-3.4273,1.0541,0;-.002,3.2918,0;
Duplicates	DB13021
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13021.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13021.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13021.sdf