CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI5953_m1_p7 (2580)

Formula C₁₂H₁₃I₃N₂O₂

MW 597.96

InChIKey YQNFBOJPTAXAKV-WYUMXYHSNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 19

Number_Rings 1

Number_Bonds 33

Rotat_Bonds 6

Unbranched_Chain 2

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 1

XLogP3 0

XLogP 4.98

logP 3.9532

PSA 64.39

MR 103.626

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 42.18907

PM7_Total_Energy_ev -3280.16777

PM7_Electronic_Energy_ev -22856.96557

PM7_Dipole_Debye 10.53435

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.872

PM7_LUMO_Energy_ev -1.211

PM7_COSMO_Area_square_ang 312.81

PM7_COSMO_Volue_cubic_ang 392.17

PM7_Electron_Affinity_ev 1.211

PM7_Ionization_Energy_ev 7.872

PM7_Energy_Gap_ev 6.661

PM7_Global_Hardness_ev 3.3305

PM7_Global_Softness_ev 0.3002552169343942

PM7_Chemical_Potential_ev -4.5415

PM7_Electronigativity_ev 4.5415

PM7_Back_Donation_Energy_ev -0.832625

PM7_Electrophilicity_ev 3.0964152904969224

OPENEYE_Name 3-[3-(dimethylaminomethyleneammonio)-2,4,6-triiodo-phenyl]propanoate

SMILES c1c(c(c(c(c1I)[NH+]=CN(C)C)I)CCC(=O)[O-])I

Canonical_SMILES OC(=O)CCc1c(I)cc(c(c1I)/[NH]=CN(C)C)I

InChI 1/C12H13I3N2O2/c1-17(2)6-16-12-9(14)5-8(13)7(11(12)15)3-4-10(18)19/h5-6H,3-4H2,1-2H3,(H,18,19)/f/h16H

InChI_3D 1S/C12H14I3N2O2/c1-17(2)6-16-12-9(14)5-8(13)7(11(12)15)3-4-10(18)19/h5-6,16H,3-4H2,1-2H3,(H,18,19)/b16-6+

AuxInfo 1/1/N:9,10,11,12,1,7,2,4,5,8,6,3,17,18,19,13,14,15,16/E:(1,2)(18,19)/F:m/E:m/rA:32nCCCCCCCCCCCCN+NO-OIIIHHHHHHHHHHHHH/rB:;;d1s2;s1d3;d2s3;;;;;s2;s8s11;s3w7;s7s9s10;s8;d8;s4;s5;s6;s1;s7;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;/rC:;-.8675,1.5027,0;.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;0,2.0104,0;2.5995,1.4976,0;-3.47,2.995,0;4.3316,1.4925,0;3.47,2.995,0;-1.735,2.0001,0;-2.6025,2.4976,0;1.735,2.0001,0;3.467,1.995,0;-4.3345,2.4925,0;-3.4729,3.995,0;-1.7328,-.0038,0;1.7328,-.0038,0;0,3.0104,0;0,-.5,0;2.5981,.9976,0;4.5829,1.9248,0;4.0803,1.0602,0;4.7639,1.2412,0;3.97,2.9936,0;2.97,2.9965,0;3.4715,3.495,0;-1.9837,1.5664,0;-1.4863,2.4339,0;-2.3538,2.9313,0;-2.8512,2.0638,0;1.7365,2.5001,0;

Duplicates ChEBI5953_m1_p7;ChEBI81496_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5953_m1_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5953_m1_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5953_m1_p7.sdf

Formula	C₁₂H₁₃I₃N₂O₂
MW	597.96
InChIKey	YQNFBOJPTAXAKV-WYUMXYHSNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	19
Number_Rings	1
Number_Bonds	33
Rotat_Bonds	6
Unbranched_Chain	2
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	1
XLogP3	0
XLogP	4.98
logP	3.9532
PSA	64.39
MR	103.626
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	42.18907
PM7_Total_Energy_ev	-3280.16777
PM7_Electronic_Energy_ev	-22856.96557
PM7_Dipole_Debye	10.53435
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.872
PM7_LUMO_Energy_ev	-1.211
PM7_COSMO_Area_square_ang	312.81
PM7_COSMO_Volue_cubic_ang	392.17
PM7_Electron_Affinity_ev	1.211
PM7_Ionization_Energy_ev	7.872
PM7_Energy_Gap_ev	6.661
PM7_Global_Hardness_ev	3.3305
PM7_Global_Softness_ev	0.3002552169343942
PM7_Chemical_Potential_ev	-4.5415
PM7_Electronigativity_ev	4.5415
PM7_Back_Donation_Energy_ev	-0.832625
PM7_Electrophilicity_ev	3.0964152904969224
OPENEYE_Name	3-[3-(dimethylaminomethyleneammonio)-2,4,6-triiodo-phenyl]propanoate
SMILES	c1c(c(c(c(c1I)[NH+]=CN(C)C)I)CCC(=O)[O-])I
Canonical_SMILES	OC(=O)CCc1c(I)cc(c(c1I)/[NH]=CN(C)C)I
InChI	1/C12H13I3N2O2/c1-17(2)6-16-12-9(14)5-8(13)7(11(12)15)3-4-10(18)19/h5-6H,3-4H2,1-2H3,(H,18,19)/f/h16H
InChI_3D	1S/C12H14I3N2O2/c1-17(2)6-16-12-9(14)5-8(13)7(11(12)15)3-4-10(18)19/h5-6,16H,3-4H2,1-2H3,(H,18,19)/b16-6+
AuxInfo	1/1/N:9,10,11,12,1,7,2,4,5,8,6,3,17,18,19,13,14,15,16/E:(1,2)(18,19)/F:m/E:m/rA:32nCCCCCCCCCCCCN+NO-OIIIHHHHHHHHHHHHH/rB:;;d1s2;s1d3;d2s3;;;;;s2;s8s11;s3w7;s7s9s10;s8;d8;s4;s5;s6;s1;s7;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;/rC:;-.8675,1.5027,0;.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;0,2.0104,0;2.5995,1.4976,0;-3.47,2.995,0;4.3316,1.4925,0;3.47,2.995,0;-1.735,2.0001,0;-2.6025,2.4976,0;1.735,2.0001,0;3.467,1.995,0;-4.3345,2.4925,0;-3.4729,3.995,0;-1.7328,-.0038,0;1.7328,-.0038,0;0,3.0104,0;0,-.5,0;2.5981,.9976,0;4.5829,1.9248,0;4.0803,1.0602,0;4.7639,1.2412,0;3.97,2.9936,0;2.97,2.9965,0;3.4715,3.495,0;-1.9837,1.5664,0;-1.4863,2.4339,0;-2.3538,2.9313,0;-2.8512,2.0638,0;1.7365,2.5001,0;
Duplicates	ChEBI5953_m1_p7;ChEBI81496_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5953_m1_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5953_m1_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5953_m1_p7.sdf