CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI35432_p7 (11533)

Formula C₁₅H₁₁I₃NO₇S

MW 730.03

InChIKey XBQYQXVJBNDCGY-CGBAOLDGNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 40

Number_Heavy_Atoms 27

Number_Rings 2

Number_Bonds 41

Rotat_Bonds 9

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 8

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 0.7

logP 3.7927

PSA 146.15

MR 123.647

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -231.3866

PM7_Total_Energy_ev -5092.29618

PM7_Electronic_Energy_ev -39300.21146

PM7_Dipole_Debye 17.9953

PM7_Point_Group C1

PM7_HOMO_Energy_ev -6.407

PM7_LUMO_Energy_ev 0.891

PM7_COSMO_Area_square_ang 373.04

PM7_COSMO_Volue_cubic_ang 509.73

PM7_Electron_Affinity_ev -0.891

PM7_Ionization_Energy_ev 6.407

PM7_Energy_Gap_ev 7.298

PM7_Global_Hardness_ev 3.649

PM7_Global_Softness_ev 0.2740476842970677

PM7_Chemical_Potential_ev -2.758

PM7_Electronigativity_ev 2.758

PM7_Back_Donation_Energy_ev -0.91225

PM7_Electrophilicity_ev 1.0422806248287202

OPENEYE_Name (2~{S})-2-azaniumyl-3-[3,5-diiodo-4-(3-iodo-4-sulfonatooxy-phenoxy)phenyl]propanoate

SMILES c1cc(c(cc1Oc2c(cc(cc2I)CC(C(=O)[O-])[NH3+])I)I)OS(=O)(=O)[O-]

Canonical_SMILES [NH3+][C@H](C(=O)O)Cc1cc(I)c(c(c1)I)Oc1ccc(c(c1)I)OS(=O)(=O)O

InChI 1/C15H12I3NO7S/c16-9-6-8(1-2-13(9)26-27(22,23)24)25-14-10(17)3-7(4-11(14)18)5-12(19)15(20)21/h1-4,6,12H,5,19H2,(H,20,21)(H,22,23,24)/p-1/fC15H11I3NO7S/h19H/q-1

InChI_3D 1S/C15H12I3NO7S/c16-9-6-8(1-2-13(9)26-27(22,23)24)25-14-10(17)3-7(4-11(14)18)5-12(19)15(20)21/h1-4,6,12H,5,19H2,(H,20,21)(H,22,23,24)/p+1/t12-/m0/s1

AuxInfo 1/1/N:1,2,3,4,14,5,6,7,12,10,11,15,8,9,13,27,25,26,16,17,20,18,19,21,22,23,24/E:(3,4)(10,11)(17,18)(20,21)(22,23,24)/F:m/E:m/CRV:27.6/rA:38cCCCCCCCCCCCCCCCN+OOOO-O-OOSIIIHHHHHHHHHHH/rB:d1;;;;d3s4;s1d5;s2;;s3d9;d4s9;s5d8;;s6;s13s14;s15;d13;;;s13;;s7s9;s8;d18d19s21s23;s10;s11;s12;s1;s2;s3;s4;s5;s14;s14;s15;s16;s16;s16;/rC:;-.8675,.4975,0;1.5061,-2.8785,0;3.2412,-2.8861,0;.8675,1.5027,0;2.3685,-3.3848,0;.8675,.4975,0;-.8675,1.5027,0;2.3803,-1.3797,0;1.5076,-1.8785,0;3.2516,-1.881,0;0,2.0104,0;3.3567,-5.3906,0;2.3626,-4.3848,0;2.3568,-5.3848,0;2.3509,-6.3848,0;3.8618,-4.5276,0;-2.7476,1.0061,0;-3.7527,2.7352,0;3.8517,-6.2596,0;-4.1147,1.3681,0;2.3818,-.3797,0;-2.3856,2.3732,0;-3.2502,1.8707,0;.643,-1.3759,0;4.1198,-1.3848,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.072,-3.1266,0;3.6724,-3.1392,0;1.3012,1.7514,0;1.8626,-4.3819,0;2.8626,-4.3877,0;1.8568,-5.3819,0;1.8509,-6.3818,0;2.8509,-6.3877,0;2.348,-6.8848,0;

Duplicates ChEBI35432_p7;ChEBI176511

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035250-0000035499/ChEBI35432_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035250-0000035499/ChEBI35432_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035250-0000035499/ChEBI35432_p7.sdf

Formula	C₁₅H₁₁I₃NO₇S
MW	730.03
InChIKey	XBQYQXVJBNDCGY-CGBAOLDGNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	40
Number_Heavy_Atoms	27
Number_Rings	2
Number_Bonds	41
Rotat_Bonds	9
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	8
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	0.7
logP	3.7927
PSA	146.15
MR	123.647
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-231.3866
PM7_Total_Energy_ev	-5092.29618
PM7_Electronic_Energy_ev	-39300.21146
PM7_Dipole_Debye	17.9953
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-6.407
PM7_LUMO_Energy_ev	0.891
PM7_COSMO_Area_square_ang	373.04
PM7_COSMO_Volue_cubic_ang	509.73
PM7_Electron_Affinity_ev	-0.891
PM7_Ionization_Energy_ev	6.407
PM7_Energy_Gap_ev	7.298
PM7_Global_Hardness_ev	3.649
PM7_Global_Softness_ev	0.2740476842970677
PM7_Chemical_Potential_ev	-2.758
PM7_Electronigativity_ev	2.758
PM7_Back_Donation_Energy_ev	-0.91225
PM7_Electrophilicity_ev	1.0422806248287202
OPENEYE_Name	(2~{S})-2-azaniumyl-3-[3,5-diiodo-4-(3-iodo-4-sulfonatooxy-phenoxy)phenyl]propanoate
SMILES	c1cc(c(cc1Oc2c(cc(cc2I)CC(C(=O)[O-])[NH3+])I)I)OS(=O)(=O)[O-]
Canonical_SMILES	[NH3+][C@H](C(=O)O)Cc1cc(I)c(c(c1)I)Oc1ccc(c(c1)I)OS(=O)(=O)O
InChI	1/C15H12I3NO7S/c16-9-6-8(1-2-13(9)26-27(22,23)24)25-14-10(17)3-7(4-11(14)18)5-12(19)15(20)21/h1-4,6,12H,5,19H2,(H,20,21)(H,22,23,24)/p-1/fC15H11I3NO7S/h19H/q-1
InChI_3D	1S/C15H12I3NO7S/c16-9-6-8(1-2-13(9)26-27(22,23)24)25-14-10(17)3-7(4-11(14)18)5-12(19)15(20)21/h1-4,6,12H,5,19H2,(H,20,21)(H,22,23,24)/p+1/t12-/m0/s1
AuxInfo	1/1/N:1,2,3,4,14,5,6,7,12,10,11,15,8,9,13,27,25,26,16,17,20,18,19,21,22,23,24/E:(3,4)(10,11)(17,18)(20,21)(22,23,24)/F:m/E:m/CRV:27.6/rA:38cCCCCCCCCCCCCCCCN+OOOO-O-OOSIIIHHHHHHHHHHH/rB:d1;;;;d3s4;s1d5;s2;;s3d9;d4s9;s5d8;;s6;s13s14;s15;d13;;;s13;;s7s9;s8;d18d19s21s23;s10;s11;s12;s1;s2;s3;s4;s5;s14;s14;s15;s16;s16;s16;/rC:;-.8675,.4975,0;1.5061,-2.8785,0;3.2412,-2.8861,0;.8675,1.5027,0;2.3685,-3.3848,0;.8675,.4975,0;-.8675,1.5027,0;2.3803,-1.3797,0;1.5076,-1.8785,0;3.2516,-1.881,0;0,2.0104,0;3.3567,-5.3906,0;2.3626,-4.3848,0;2.3568,-5.3848,0;2.3509,-6.3848,0;3.8618,-4.5276,0;-2.7476,1.0061,0;-3.7527,2.7352,0;3.8517,-6.2596,0;-4.1147,1.3681,0;2.3818,-.3797,0;-2.3856,2.3732,0;-3.2502,1.8707,0;.643,-1.3759,0;4.1198,-1.3848,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;1.072,-3.1266,0;3.6724,-3.1392,0;1.3012,1.7514,0;1.8626,-4.3819,0;2.8626,-4.3877,0;1.8568,-5.3819,0;1.8509,-6.3818,0;2.8509,-6.3877,0;2.348,-6.8848,0;
Duplicates	ChEBI35432_p7;ChEBI176511
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035250-0000035499/ChEBI35432_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035250-0000035499/ChEBI35432_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035250-0000035499/ChEBI35432_p7.sdf