CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI35430_s0_p7 (11529)

Formula C₁₅H₁₃I₂NO₄

MW 525.08

InChIKey CPCJBZABTUOGNM-GPQMBLKYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 37

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 5

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 1.39

logP 2.6313

PSA 94.4

MR 100.732

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -58.63147

PM7_Total_Energy_ev -3830.39847

PM7_Electronic_Energy_ev -25610.31315

PM7_Dipole_Debye 11.29772

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.048

PM7_LUMO_Energy_ev -1.109

PM7_COSMO_Area_square_ang 351.34

PM7_COSMO_Volue_cubic_ang 405.76

PM7_Electron_Affinity_ev 1.109

PM7_Ionization_Energy_ev 9.048

PM7_Energy_Gap_ev 7.939

PM7_Global_Hardness_ev 3.9695

PM7_Global_Softness_ev 0.25192089683839275

PM7_Chemical_Potential_ev -5.0785

PM7_Electronigativity_ev 5.0785

PM7_Back_Donation_Energy_ev -0.992375

PM7_Electrophilicity_ev 3.2486663622622496

OPENEYE_Name (2~{S})-2-azaniumyl-3-[4-(4-hydroxy-3-iodo-phenoxy)-3-iodo-phenyl]propanoate

SMILES c1cc(c(cc1CC(C(=O)[O-])[NH3+])I)Oc2ccc(c(c2)I)O

Canonical_SMILES OC(=O)[C@H](Cc1ccc(c(c1)I)Oc1ccc(c(c1)I)O)[NH3+]

InChI 1/C15H13I2NO4/c16-10-7-9(2-3-13(10)19)22-14-4-1-8(5-11(14)17)6-12(18)15(20)21/h1-5,7,12,19H,6,18H2,(H,20,21)/f/h18H

InChI_3D 1S/C15H13I2NO4/c16-10-7-9(2-3-13(10)19)22-14-4-1-8(5-11(14)17)6-12(18)15(20)21/h1-5,7,12,19H,6,18H2,(H,20,21)/p+1/t12-/m0/s1

AuxInfo 1/1/N:1,3,4,2,5,14,6,7,8,12,11,15,9,10,13,22,21,16,18,17,19,20/E:(20,21)/F:m/E:m/rA:35cCCCCCCCCCCCCCCCN+OOO-OIIHHHHHHHHHHHHH/rB:d1;;d3;;;s1d5;s3d6;s4;s2;s5d10;s6d9;;s7;s13s14;s15;d13;s9;s13;s8s10;s11;s12;s1;s2;s3;s4;s5;s6;s14;s14;s15;s16;s16;s18;s16;/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;-4.9814,.1129,0;-.8675,1.5027,0;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;-5.8482,-.3859,0;2.5956,-2.2371,0;-1.735,2.0001,0;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;3.714,-.5736,0;3.2128,-1.4389,0;-6.2808,-.1352,0;3.896,-1.2569,0;

Duplicates ChEBI35430_s0_p7;ChEBI45698_p7;ChEBI176514

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035250-0000035499/ChEBI35430_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035250-0000035499/ChEBI35430_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035250-0000035499/ChEBI35430_s0_p7.sdf

Formula	C₁₅H₁₃I₂NO₄
MW	525.08
InChIKey	CPCJBZABTUOGNM-GPQMBLKYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	37
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	5
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	1.39
logP	2.6313
PSA	94.4
MR	100.732
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-58.63147
PM7_Total_Energy_ev	-3830.39847
PM7_Electronic_Energy_ev	-25610.31315
PM7_Dipole_Debye	11.29772
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.048
PM7_LUMO_Energy_ev	-1.109
PM7_COSMO_Area_square_ang	351.34
PM7_COSMO_Volue_cubic_ang	405.76
PM7_Electron_Affinity_ev	1.109
PM7_Ionization_Energy_ev	9.048
PM7_Energy_Gap_ev	7.939
PM7_Global_Hardness_ev	3.9695
PM7_Global_Softness_ev	0.25192089683839275
PM7_Chemical_Potential_ev	-5.0785
PM7_Electronigativity_ev	5.0785
PM7_Back_Donation_Energy_ev	-0.992375
PM7_Electrophilicity_ev	3.2486663622622496
OPENEYE_Name	(2~{S})-2-azaniumyl-3-[4-(4-hydroxy-3-iodo-phenoxy)-3-iodo-phenyl]propanoate
SMILES	c1cc(c(cc1CC(C(=O)[O-])[NH3+])I)Oc2ccc(c(c2)I)O
Canonical_SMILES	OC(=O)[C@H](Cc1ccc(c(c1)I)Oc1ccc(c(c1)I)O)[NH3+]
InChI	1/C15H13I2NO4/c16-10-7-9(2-3-13(10)19)22-14-4-1-8(5-11(14)17)6-12(18)15(20)21/h1-5,7,12,19H,6,18H2,(H,20,21)/f/h18H
InChI_3D	1S/C15H13I2NO4/c16-10-7-9(2-3-13(10)19)22-14-4-1-8(5-11(14)17)6-12(18)15(20)21/h1-5,7,12,19H,6,18H2,(H,20,21)/p+1/t12-/m0/s1
AuxInfo	1/1/N:1,3,4,2,5,14,6,7,8,12,11,15,9,10,13,22,21,16,18,17,19,20/E:(20,21)/F:m/E:m/rA:35cCCCCCCCCCCCCCCCN+OOO-OIIHHHHHHHHHHHHH/rB:d1;;d3;;;s1d5;s3d6;s4;s2;s5d10;s6d9;;s7;s13s14;s15;d13;s9;s13;s8s10;s11;s12;s1;s2;s3;s4;s5;s6;s14;s14;s15;s16;s16;s18;s16;/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;-4.9814,.1129,0;-.8675,1.5027,0;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;-5.8482,-.3859,0;2.5956,-2.2371,0;-1.735,2.0001,0;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;3.714,-.5736,0;3.2128,-1.4389,0;-6.2808,-.1352,0;3.896,-1.2569,0;
Duplicates	ChEBI35430_s0_p7;ChEBI45698_p7;ChEBI176514
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035250-0000035499/ChEBI35430_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035250-0000035499/ChEBI35430_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035250-0000035499/ChEBI35430_s0_p7.sdf