CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI35430_s0_p0 (11528)

Formula C₁₅H₁₃I₂NO₄

MW 525.08

InChIKey CPCJBZABTUOGNM-UYBDAZJANA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 36

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 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 0.68

logP 4.0484

PSA 92.78

MR 99.4742

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -80.10879

PM7_Total_Energy_ev -3831.35352

PM7_Electronic_Energy_ev -25997.94686

PM7_Dipole_Debye 2.79328

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.651

PM7_LUMO_Energy_ev -0.634

PM7_COSMO_Area_square_ang 347.36

PM7_COSMO_Volue_cubic_ang 410.46

PM7_Electron_Affinity_ev 0.634

PM7_Ionization_Energy_ev 8.651

PM7_Energy_Gap_ev 8.017

PM7_Global_Hardness_ev 4.0085

PM7_Global_Softness_ev 0.24946987651241112

PM7_Chemical_Potential_ev -4.6425

PM7_Electronigativity_ev 4.6425

PM7_Back_Donation_Energy_ev -1.002125

PM7_Electrophilicity_ev 2.6883879568417113

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

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

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

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/h20H

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)/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:1,3,4,2,5,14,6,7,8,12,11,15,9,10,13,22,21,16,18,19,17,20/rA:35cCCCCCCCCCCCCCCCNOOOOIIHHHHHHHHHHHHH/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;s19;/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;3.8968,-.7569,0;3.4627,-1.5063,0;-6.2808,-.1352,0;2.345,-2.6697,0;

Duplicates ChEBI35430_s0_p0;ChEBI45698_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035250-0000035499/ChEBI35430_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035250-0000035499/ChEBI35430_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035250-0000035499/ChEBI35430_s0_p0.sdf

Formula	C₁₅H₁₃I₂NO₄
MW	525.08
InChIKey	CPCJBZABTUOGNM-UYBDAZJANA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	36
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	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	0.68
logP	4.0484
PSA	92.78
MR	99.4742
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-80.10879
PM7_Total_Energy_ev	-3831.35352
PM7_Electronic_Energy_ev	-25997.94686
PM7_Dipole_Debye	2.79328
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.651
PM7_LUMO_Energy_ev	-0.634
PM7_COSMO_Area_square_ang	347.36
PM7_COSMO_Volue_cubic_ang	410.46
PM7_Electron_Affinity_ev	0.634
PM7_Ionization_Energy_ev	8.651
PM7_Energy_Gap_ev	8.017
PM7_Global_Hardness_ev	4.0085
PM7_Global_Softness_ev	0.24946987651241112
PM7_Chemical_Potential_ev	-4.6425
PM7_Electronigativity_ev	4.6425
PM7_Back_Donation_Energy_ev	-1.002125
PM7_Electrophilicity_ev	2.6883879568417113
OPENEYE_Name	(2~{S})-2-amino-3-[4-(4-hydroxy-3-iodo-phenoxy)-3-iodo-phenyl]propanoic acid
SMILES	c1cc(c(cc1CC(C(=O)O)N)I)Oc2ccc(c(c2)I)O
Canonical_SMILES	OC(=O)[C@H](Cc1ccc(c(c1)I)Oc1ccc(c(c1)I)O)N
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/h20H
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)/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:1,3,4,2,5,14,6,7,8,12,11,15,9,10,13,22,21,16,18,19,17,20/rA:35cCCCCCCCCCCCCCCCNOOOOIIHHHHHHHHHHHHH/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;s19;/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;3.8968,-.7569,0;3.4627,-1.5063,0;-6.2808,-.1352,0;2.345,-2.6697,0;
Duplicates	ChEBI35430_s0_p0;ChEBI45698_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035250-0000035499/ChEBI35430_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035250-0000035499/ChEBI35430_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000035250-0000035499/ChEBI35430_s0_p0.sdf