CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI35432_p0 (11532)

Formula C₁₅H₁₂I₃NO₇S

MW 731.04

InChIKey XBQYQXVJBNDCGY-MMRXBHCZNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 27

Number_Rings 2

Number_Bonds 40

Rotat_Bonds 9

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 8

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 0.66

logP 5.2098

PSA 144.53

MR 122.389

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -177.26489

PM7_Total_Energy_ev -5103.58059

PM7_Electronic_Energy_ev -37159.57066

PM7_Dipole_Debye 4.15034

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.945

PM7_LUMO_Energy_ev -1.067

PM7_COSMO_Area_square_ang 405.39

PM7_COSMO_Volue_cubic_ang 506.16

PM7_Electron_Affinity_ev 1.067

PM7_Ionization_Energy_ev 8.945

PM7_Energy_Gap_ev 7.878

PM7_Global_Hardness_ev 3.939

PM7_Global_Softness_ev 0.2538715410002539

PM7_Chemical_Potential_ev -5.006

PM7_Electronigativity_ev 5.006

PM7_Back_Donation_Energy_ev -0.98475

PM7_Electrophilicity_ev 3.181014978420919

OPENEYE_Name (2~{S})-2-amino-3-[3,5-diiodo-4-(3-iodo-4-sulfooxy-phenoxy)phenyl]propanoic acid

SMILES c1cc(c(cc1Oc2c(cc(cc2I)CC(C(=O)O)N)I)I)OS(=O)(=O)O

Canonical_SMILES N[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)/f/h20,22H

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)/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:1,2,3,4,14,5,6,7,12,10,11,15,8,9,13,27,25,26,16,20,17,21,18,19,22,23,24/E:(3,4)(10,11)(17,18)(23,24)/CRV:27.6/rA:39cCCCCCCCCCCCCCCCNOOOOOOOSIIIHHHHHHHHHHHH/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;s20;s21;/rC:;-.8675,.4975,0;.856,-3.2525,0;2.5911,-3.2601,0;.8675,1.5027,0;1.7184,-3.7589,0;.8675,.4975,0;-.8675,1.5027,0;1.7303,-1.7538,0;.8575,-2.2525,0;2.6015,-2.255,0;0,2.0104,0;.7067,-5.753,0;1.7126,-4.7589,0;1.7067,-5.7588,0;1.7008,-6.7588,0;.2017,-6.6161,0;-2.7476,1.0061,0;-3.7527,2.7352,0;.2118,-4.8841,0;-4.1147,1.3681,0;1.7328,-.0038,0;-2.3856,2.3732,0;-3.2502,1.8707,0;-.007,-1.75,0;3.4697,-1.7588,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;.4219,-3.5006,0;3.0223,-3.5133,0;1.3012,1.7514,0;1.2126,-4.7559,0;2.2125,-4.7618,0;2.2067,-5.7618,0;1.2664,-7.0063,0;2.1324,-7.0114,0;-.2882,-4.8811,0;-4.1132,.8681,0;

Duplicates ChEBI35432_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035250-0000035499/ChEBI35432_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035250-0000035499/ChEBI35432_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035250-0000035499/ChEBI35432_p0.sdf

Formula	C₁₅H₁₂I₃NO₇S
MW	731.04
InChIKey	XBQYQXVJBNDCGY-MMRXBHCZNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	27
Number_Rings	2
Number_Bonds	40
Rotat_Bonds	9
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	8
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	0.66
logP	5.2098
PSA	144.53
MR	122.389
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-177.26489
PM7_Total_Energy_ev	-5103.58059
PM7_Electronic_Energy_ev	-37159.57066
PM7_Dipole_Debye	4.15034
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.945
PM7_LUMO_Energy_ev	-1.067
PM7_COSMO_Area_square_ang	405.39
PM7_COSMO_Volue_cubic_ang	506.16
PM7_Electron_Affinity_ev	1.067
PM7_Ionization_Energy_ev	8.945
PM7_Energy_Gap_ev	7.878
PM7_Global_Hardness_ev	3.939
PM7_Global_Softness_ev	0.2538715410002539
PM7_Chemical_Potential_ev	-5.006
PM7_Electronigativity_ev	5.006
PM7_Back_Donation_Energy_ev	-0.98475
PM7_Electrophilicity_ev	3.181014978420919
OPENEYE_Name	(2~{S})-2-amino-3-[3,5-diiodo-4-(3-iodo-4-sulfooxy-phenoxy)phenyl]propanoic acid
SMILES	c1cc(c(cc1Oc2c(cc(cc2I)CC(C(=O)O)N)I)I)OS(=O)(=O)O
Canonical_SMILES	N[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)/f/h20,22H
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)/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:1,2,3,4,14,5,6,7,12,10,11,15,8,9,13,27,25,26,16,20,17,21,18,19,22,23,24/E:(3,4)(10,11)(17,18)(23,24)/CRV:27.6/rA:39cCCCCCCCCCCCCCCCNOOOOOOOSIIIHHHHHHHHHHHH/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;s20;s21;/rC:;-.8675,.4975,0;.856,-3.2525,0;2.5911,-3.2601,0;.8675,1.5027,0;1.7184,-3.7589,0;.8675,.4975,0;-.8675,1.5027,0;1.7303,-1.7538,0;.8575,-2.2525,0;2.6015,-2.255,0;0,2.0104,0;.7067,-5.753,0;1.7126,-4.7589,0;1.7067,-5.7588,0;1.7008,-6.7588,0;.2017,-6.6161,0;-2.7476,1.0061,0;-3.7527,2.7352,0;.2118,-4.8841,0;-4.1147,1.3681,0;1.7328,-.0038,0;-2.3856,2.3732,0;-3.2502,1.8707,0;-.007,-1.75,0;3.4697,-1.7588,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;.4219,-3.5006,0;3.0223,-3.5133,0;1.3012,1.7514,0;1.2126,-4.7559,0;2.2125,-4.7618,0;2.2067,-5.7618,0;1.2664,-7.0063,0;2.1324,-7.0114,0;-.2882,-4.8811,0;-4.1132,.8681,0;
Duplicates	ChEBI35432_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035250-0000035499/ChEBI35432_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035250-0000035499/ChEBI35432_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035250-0000035499/ChEBI35432_p0.sdf