CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI5951_s0 (2577)

Formula C₁₁H₁₂I₃NO₂

MW 570.93

InChIKey OIRFJRBSRORBCM-WYUMXYHSNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 17

Number_Rings 1

Number_Bonds 29

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 3

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 4.59

logP 4.3171

PSA 63.32

MR 94.9632

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -27.69697

PM7_Total_Energy_ev -2960.32906

PM7_Electronic_Energy_ev -18734.51973

PM7_Dipole_Debye 3.47966

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.491

PM7_LUMO_Energy_ev -0.784

PM7_COSMO_Area_square_ang 301.6

PM7_COSMO_Volue_cubic_ang 362.14

PM7_Electron_Affinity_ev 0.784

PM7_Ionization_Energy_ev 8.491

PM7_Energy_Gap_ev 7.707

PM7_Global_Hardness_ev 3.8535

PM7_Global_Softness_ev 0.2595043466978072

PM7_Chemical_Potential_ev -4.6375

PM7_Electronigativity_ev 4.6375

PM7_Back_Donation_Energy_ev -0.963375

PM7_Electrophilicity_ev 2.7905029518619435

OPENEYE_Name (2~{S})-2-[(3-amino-2,4,6-triiodo-phenyl)methyl]butanoic acid

SMILES c1c(c(c(c(c1I)N)I)CC(C(=O)O)CC)I

Canonical_SMILES CC[C@H](C(=O)O)Cc1c(I)cc(c(c1I)N)I

InChI 1/C11H12I3NO2/c1-2-5(11(16)17)3-6-7(12)4-8(13)10(15)9(6)14/h4-5H,2-3,15H2,1H3,(H,16,17)/f/h16H

InChI_3D 1S/C11H12I3NO2/c1-2-5(11(16)17)3-6-7(12)4-8(13)10(15)9(6)14/h4-5H,2-3,15H2,1H3,(H,16,17)/t5-/m0/s1

AuxInfo 1/1/N:8,10,9,1,11,2,4,5,6,3,7,15,16,17,12,13,14/E:(16,17)/F:8,10,9,1,11,2,4,5,6,3,7,15,16,17,12,14,13/rA:29cCCCCCCCCCCCNOOIIIHHHHHHHHHHHH/rB:;;d1s2;s1d3;d2s3;;;s2;s8;s7s9s10;s3;d7;s7;s4;s5;s6;s1;s8;s8;s8;s9;s9;s10;s10;s11;s12;s12;s14;/rC:;-.8675,1.5027,0;.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;0,2.0104,0;-2.1051,3.3651,0;-4.3375,3.4925,0;-1.735,2.0001,0;-3.47,2.995,0;-2.6025,2.4976,0;1.735,2.0001,0;-1.1051,3.368,0;-2.6076,4.2296,0;-1.7328,-.0038,0;1.7328,-.0038,0;0,3.0104,0;0,-.5,0;-4.5862,3.0587,0;-4.0888,3.9262,0;-4.7712,3.7412,0;-1.9837,1.5664,0;-1.4863,2.4339,0;-3.2213,3.4288,0;-3.7187,2.5613,0;-2.8512,2.0638,0;1.7365,2.5001,0;2.1673,1.7489,0;-2.3589,4.6634,0;

Duplicates ChEBI5951_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5951_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5951_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5951_s0.sdf

Formula	C₁₁H₁₂I₃NO₂
MW	570.93
InChIKey	OIRFJRBSRORBCM-WYUMXYHSNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	17
Number_Rings	1
Number_Bonds	29
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	3
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	4.59
logP	4.3171
PSA	63.32
MR	94.9632
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-27.69697
PM7_Total_Energy_ev	-2960.32906
PM7_Electronic_Energy_ev	-18734.51973
PM7_Dipole_Debye	3.47966
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.491
PM7_LUMO_Energy_ev	-0.784
PM7_COSMO_Area_square_ang	301.6
PM7_COSMO_Volue_cubic_ang	362.14
PM7_Electron_Affinity_ev	0.784
PM7_Ionization_Energy_ev	8.491
PM7_Energy_Gap_ev	7.707
PM7_Global_Hardness_ev	3.8535
PM7_Global_Softness_ev	0.2595043466978072
PM7_Chemical_Potential_ev	-4.6375
PM7_Electronigativity_ev	4.6375
PM7_Back_Donation_Energy_ev	-0.963375
PM7_Electrophilicity_ev	2.7905029518619435
OPENEYE_Name	(2~{S})-2-[(3-amino-2,4,6-triiodo-phenyl)methyl]butanoic acid
SMILES	c1c(c(c(c(c1I)N)I)CC(C(=O)O)CC)I
Canonical_SMILES	CC[C@H](C(=O)O)Cc1c(I)cc(c(c1I)N)I
InChI	1/C11H12I3NO2/c1-2-5(11(16)17)3-6-7(12)4-8(13)10(15)9(6)14/h4-5H,2-3,15H2,1H3,(H,16,17)/f/h16H
InChI_3D	1S/C11H12I3NO2/c1-2-5(11(16)17)3-6-7(12)4-8(13)10(15)9(6)14/h4-5H,2-3,15H2,1H3,(H,16,17)/t5-/m0/s1
AuxInfo	1/1/N:8,10,9,1,11,2,4,5,6,3,7,15,16,17,12,13,14/E:(16,17)/F:8,10,9,1,11,2,4,5,6,3,7,15,16,17,12,14,13/rA:29cCCCCCCCCCCCNOOIIIHHHHHHHHHHHH/rB:;;d1s2;s1d3;d2s3;;;s2;s8;s7s9s10;s3;d7;s7;s4;s5;s6;s1;s8;s8;s8;s9;s9;s10;s10;s11;s12;s12;s14;/rC:;-.8675,1.5027,0;.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;0,2.0104,0;-2.1051,3.3651,0;-4.3375,3.4925,0;-1.735,2.0001,0;-3.47,2.995,0;-2.6025,2.4976,0;1.735,2.0001,0;-1.1051,3.368,0;-2.6076,4.2296,0;-1.7328,-.0038,0;1.7328,-.0038,0;0,3.0104,0;0,-.5,0;-4.5862,3.0587,0;-4.0888,3.9262,0;-4.7712,3.7412,0;-1.9837,1.5664,0;-1.4863,2.4339,0;-3.2213,3.4288,0;-3.7187,2.5613,0;-2.8512,2.0638,0;1.7365,2.5001,0;2.1673,1.7489,0;-2.3589,4.6634,0;
Duplicates	ChEBI5951_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5951_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5951_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000005750-0000005999/ChEBI5951_s0.sdf