CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI35431_p0 (11530)

Formula C₁₅H₁₃I₂NO₇S

MW 605.14

InChIKey NBAZIIRGURJZJA-PXPUHDKANA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 26

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 -0.44

logP 4.6052

PSA 144.53

MR 109.672

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -195.27167

PM7_Total_Energy_ev -4893.84875

PM7_Electronic_Energy_ev -34750.64425

PM7_Dipole_Debye 2.33284

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.914

PM7_LUMO_Energy_ev -0.977

PM7_COSMO_Area_square_ang 393.97

PM7_COSMO_Volue_cubic_ang 467.09

PM7_Electron_Affinity_ev 0.977

PM7_Ionization_Energy_ev 8.914

PM7_Energy_Gap_ev 7.937

PM7_Global_Hardness_ev 3.9685

PM7_Global_Softness_ev 0.25198437696862797

PM7_Chemical_Potential_ev -4.9455

PM7_Electronigativity_ev 4.9455

PM7_Back_Donation_Energy_ev -0.992125

PM7_Electrophilicity_ev 3.0815131976817436

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

SMILES c1cc(c(cc1CC(C(=O)O)N)I)Oc2ccc(c(c2)I)OS(=O)(=O)O

Canonical_SMILES N[C@H](C(=O)O)Cc1ccc(c(c1)I)Oc1ccc(c(c1)I)OS(=O)(=O)O

InChI 1/C15H13I2NO7S/c16-10-5-8(6-12(18)15(19)20)1-3-13(10)24-9-2-4-14(11(17)7-9)25-26(21,22)23/h1-5,7,12H,6,18H2,(H,19,20)(H,21,22,23)/f/h19,21H

InChI_3D 1S/C15H13I2NO7S/c16-10-5-8(6-12(18)15(19)20)1-3-13(10)24-9-2-4-14(11(17)7-9)25-26(21,22)23/h1-5,7,12H,6,18H2,(H,19,20)(H,21,22,23)/t12-/m0/s1

AuxInfo 1/1/N:1,3,2,4,5,14,6,7,8,11,12,15,9,10,13,25,26,16,17,20,18,19,21,22,23,24/E:(19,20)(21,22,23)/F:1,3,2,4,5,14,6,7,8,11,12,15,9,10,13,25,26,16,20,17,21,18,19,22,23,24/E:(22,23)/CRV:26.6/rA:39cCCCCCCCCCCCCCCCNOOOOOOOSIIHHHHHHHHHHHHH/rB:d1;;d3;;;s1d5;s3d6;s2;s4;s5d9;s6d10;;s7;s13s14;s15;d13;;;s13;;s8s9;s10;d18d19s21s23;s11;s12;s1;s2;s3;s4;s5;s6;s14;s14;s15;s16;s16;s20;s21;/rC:;-.8675,.4975,0;-4.1162,1.6169,0;-4.983,1.1181,0;.8675,1.5027,0;-3.2464,.1155,0;.8675,.4975,0;-3.248,1.1207,0;-.8675,1.5027,0;-4.9814,.1129,0;0,2.0104,0;-4.1132,-.3935,0;2.0968,-1.3703,0;1.7328,-.0038,0;2.5981,-.505,0;3.4634,-1.0063,0;1.0968,-1.3689,0;-6.8623,.6066,0;-7.8648,-1.124,0;2.5956,-2.2371,0;-8.2289,.2426,0;-1.735,2.0001,0;-6.4983,-.7599,0;-7.3636,-.2587,0;0,3.0104,0;-4.1117,-1.3935,0;0,-.5,0;-1.3001,.2469,0;-4.1169,2.1169,0;-5.416,1.3681,0;1.3012,1.7514,0;-2.8123,-.1326,0;1.9834,.4289,0;1.4822,-.4364,0;2.8487,-.0724,0;3.8968,-.7569,0;3.4627,-1.5063,0;2.345,-2.6697,0;-8.2281,.7426,0;

Duplicates ChEBI35431_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035250-0000035499/ChEBI35431_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035250-0000035499/ChEBI35431_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035250-0000035499/ChEBI35431_p0.sdf

Formula	C₁₅H₁₃I₂NO₇S
MW	605.14
InChIKey	NBAZIIRGURJZJA-PXPUHDKANA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	26
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	-0.44
logP	4.6052
PSA	144.53
MR	109.672
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-195.27167
PM7_Total_Energy_ev	-4893.84875
PM7_Electronic_Energy_ev	-34750.64425
PM7_Dipole_Debye	2.33284
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.914
PM7_LUMO_Energy_ev	-0.977
PM7_COSMO_Area_square_ang	393.97
PM7_COSMO_Volue_cubic_ang	467.09
PM7_Electron_Affinity_ev	0.977
PM7_Ionization_Energy_ev	8.914
PM7_Energy_Gap_ev	7.937
PM7_Global_Hardness_ev	3.9685
PM7_Global_Softness_ev	0.25198437696862797
PM7_Chemical_Potential_ev	-4.9455
PM7_Electronigativity_ev	4.9455
PM7_Back_Donation_Energy_ev	-0.992125
PM7_Electrophilicity_ev	3.0815131976817436
OPENEYE_Name	(2~{S})-2-amino-3-[3-iodo-4-(3-iodo-4-sulfooxy-phenoxy)phenyl]propanoic acid
SMILES	c1cc(c(cc1CC(C(=O)O)N)I)Oc2ccc(c(c2)I)OS(=O)(=O)O
Canonical_SMILES	N[C@H](C(=O)O)Cc1ccc(c(c1)I)Oc1ccc(c(c1)I)OS(=O)(=O)O
InChI	1/C15H13I2NO7S/c16-10-5-8(6-12(18)15(19)20)1-3-13(10)24-9-2-4-14(11(17)7-9)25-26(21,22)23/h1-5,7,12H,6,18H2,(H,19,20)(H,21,22,23)/f/h19,21H
InChI_3D	1S/C15H13I2NO7S/c16-10-5-8(6-12(18)15(19)20)1-3-13(10)24-9-2-4-14(11(17)7-9)25-26(21,22)23/h1-5,7,12H,6,18H2,(H,19,20)(H,21,22,23)/t12-/m0/s1
AuxInfo	1/1/N:1,3,2,4,5,14,6,7,8,11,12,15,9,10,13,25,26,16,17,20,18,19,21,22,23,24/E:(19,20)(21,22,23)/F:1,3,2,4,5,14,6,7,8,11,12,15,9,10,13,25,26,16,20,17,21,18,19,22,23,24/E:(22,23)/CRV:26.6/rA:39cCCCCCCCCCCCCCCCNOOOOOOOSIIHHHHHHHHHHHHH/rB:d1;;d3;;;s1d5;s3d6;s2;s4;s5d9;s6d10;;s7;s13s14;s15;d13;;;s13;;s8s9;s10;d18d19s21s23;s11;s12;s1;s2;s3;s4;s5;s6;s14;s14;s15;s16;s16;s20;s21;/rC:;-.8675,.4975,0;-4.1162,1.6169,0;-4.983,1.1181,0;.8675,1.5027,0;-3.2464,.1155,0;.8675,.4975,0;-3.248,1.1207,0;-.8675,1.5027,0;-4.9814,.1129,0;0,2.0104,0;-4.1132,-.3935,0;2.0968,-1.3703,0;1.7328,-.0038,0;2.5981,-.505,0;3.4634,-1.0063,0;1.0968,-1.3689,0;-6.8623,.6066,0;-7.8648,-1.124,0;2.5956,-2.2371,0;-8.2289,.2426,0;-1.735,2.0001,0;-6.4983,-.7599,0;-7.3636,-.2587,0;0,3.0104,0;-4.1117,-1.3935,0;0,-.5,0;-1.3001,.2469,0;-4.1169,2.1169,0;-5.416,1.3681,0;1.3012,1.7514,0;-2.8123,-.1326,0;1.9834,.4289,0;1.4822,-.4364,0;2.8487,-.0724,0;3.8968,-.7569,0;3.4627,-1.5063,0;2.345,-2.6697,0;-8.2281,.7426,0;
Duplicates	ChEBI35431_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035250-0000035499/ChEBI35431_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035250-0000035499/ChEBI35431_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035250-0000035499/ChEBI35431_p0.sdf