CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184599_p0 (99296)

Formula C₁₅H₁₄INO₄

MW 399.18

InChIKey SXQVOFSDWXYIRP-LILDFLRNNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 21

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 0

XLogP3 0

XLogP -0.42

logP 3.4438

PSA 92.78

MR 86.7572

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -99.08786

PM7_Total_Energy_ev -3621.61958

PM7_Electronic_Energy_ev -24070.22174

PM7_Dipole_Debye 2.87745

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.74

PM7_LUMO_Energy_ev -0.568

PM7_COSMO_Area_square_ang 321.2

PM7_COSMO_Volue_cubic_ang 368.02

PM7_Electron_Affinity_ev 0.568

PM7_Ionization_Energy_ev 8.74

PM7_Energy_Gap_ev 8.172

PM7_Global_Hardness_ev 4.086

PM7_Global_Softness_ev 0.24473813020068527

PM7_Chemical_Potential_ev -4.654

PM7_Electronigativity_ev 4.654

PM7_Back_Donation_Energy_ev -1.0215

PM7_Electrophilicity_ev 2.650479197258933

OPENEYE_Name (2~{R})-2-amino-3-[4-(4-hydroxyphenoxy)-3-iodo-phenyl]propanoic acid

SMILES c1cc(c(cc1CC(C(=O)O)N)I)Oc2ccc(cc2)O

Canonical_SMILES OC(=O)[C@@H](Cc1ccc(c(c1)I)Oc1ccc(cc1)O)N

InChI 1/C15H14INO4/c16-12-7-9(8-13(17)15(19)20)1-6-14(12)21-11-4-2-10(18)3-5-11/h1-7,13,18H,8,17H2,(H,19,20)/f/h19H

InChI_3D 1S/C15H14INO4/c16-12-7-9(8-13(17)15(19)20)1-6-14(12)21-11-4-2-10(18)3-5-11/h1-7,13,18H,8,17H2,(H,19,20)/t13-/m1/s1

AuxInfo 1/1/N:1,3,4,5,6,2,7,14,8,9,10,12,15,11,13,21,16,18,17,19,20/E:(2,3)(4,5)(19,20)/F:1,3,4,5,6,2,7,14,8,9,10,12,15,11,13,21,16,18,19,17,20/E:(2,3)(4,5)/rA:35cCCCCCCCCCCCCCCCNOOOOIHHHHHHHHHHHHHH/rB:d1;;;d3;s4;;s1d7;s3d4;s5d6;s2;s7d11;;s8;s13s14;s15;d13;s9;s13;s10s11;s12;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s16;s16;s18;s19;/rC:;-.8675,.4975,0;-4.12,-.3896,0;-4.9919,1.1104,0;-3.2509,.1155,0;-4.1228,1.6155,0;.8675,1.5027,0;.8675,.4975,0;-4.986,.1103,0;-3.248,1.1207,0;-.8675,1.5027,0;0,2.0104,0;2.0968,-1.3703,0;1.7328,-.0038,0;2.5981,-.505,0;3.4634,-1.0063,0;1.0968,-1.3689,0;-5.8506,-.3922,0;2.5956,-2.2371,0;-1.735,2.0001,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;-4.1192,-.8896,0;-5.426,1.3584,0;-2.8179,-.1345,0;-4.1258,2.1155,0;1.3012,1.7514,0;1.9834,.4289,0;1.4822,-.4364,0;2.8487,-.0724,0;3.8968,-.7569,0;3.4627,-1.5063,0;-6.2843,-.1435,0;2.345,-2.6697,0;

Duplicates ChEBI184599_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184599_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184599_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184599_p0.sdf

Formula	C₁₅H₁₄INO₄
MW	399.18
InChIKey	SXQVOFSDWXYIRP-LILDFLRNNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	21
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	0
XLogP3	0
XLogP	-0.42
logP	3.4438
PSA	92.78
MR	86.7572
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-99.08786
PM7_Total_Energy_ev	-3621.61958
PM7_Electronic_Energy_ev	-24070.22174
PM7_Dipole_Debye	2.87745
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.74
PM7_LUMO_Energy_ev	-0.568
PM7_COSMO_Area_square_ang	321.2
PM7_COSMO_Volue_cubic_ang	368.02
PM7_Electron_Affinity_ev	0.568
PM7_Ionization_Energy_ev	8.74
PM7_Energy_Gap_ev	8.172
PM7_Global_Hardness_ev	4.086
PM7_Global_Softness_ev	0.24473813020068527
PM7_Chemical_Potential_ev	-4.654
PM7_Electronigativity_ev	4.654
PM7_Back_Donation_Energy_ev	-1.0215
PM7_Electrophilicity_ev	2.650479197258933
OPENEYE_Name	(2~{R})-2-amino-3-[4-(4-hydroxyphenoxy)-3-iodo-phenyl]propanoic acid
SMILES	c1cc(c(cc1CC(C(=O)O)N)I)Oc2ccc(cc2)O
Canonical_SMILES	OC(=O)[C@@H](Cc1ccc(c(c1)I)Oc1ccc(cc1)O)N
InChI	1/C15H14INO4/c16-12-7-9(8-13(17)15(19)20)1-6-14(12)21-11-4-2-10(18)3-5-11/h1-7,13,18H,8,17H2,(H,19,20)/f/h19H
InChI_3D	1S/C15H14INO4/c16-12-7-9(8-13(17)15(19)20)1-6-14(12)21-11-4-2-10(18)3-5-11/h1-7,13,18H,8,17H2,(H,19,20)/t13-/m1/s1
AuxInfo	1/1/N:1,3,4,5,6,2,7,14,8,9,10,12,15,11,13,21,16,18,17,19,20/E:(2,3)(4,5)(19,20)/F:1,3,4,5,6,2,7,14,8,9,10,12,15,11,13,21,16,18,19,17,20/E:(2,3)(4,5)/rA:35cCCCCCCCCCCCCCCCNOOOOIHHHHHHHHHHHHHH/rB:d1;;;d3;s4;;s1d7;s3d4;s5d6;s2;s7d11;;s8;s13s14;s15;d13;s9;s13;s10s11;s12;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s16;s16;s18;s19;/rC:;-.8675,.4975,0;-4.12,-.3896,0;-4.9919,1.1104,0;-3.2509,.1155,0;-4.1228,1.6155,0;.8675,1.5027,0;.8675,.4975,0;-4.986,.1103,0;-3.248,1.1207,0;-.8675,1.5027,0;0,2.0104,0;2.0968,-1.3703,0;1.7328,-.0038,0;2.5981,-.505,0;3.4634,-1.0063,0;1.0968,-1.3689,0;-5.8506,-.3922,0;2.5956,-2.2371,0;-1.735,2.0001,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;-4.1192,-.8896,0;-5.426,1.3584,0;-2.8179,-.1345,0;-4.1258,2.1155,0;1.3012,1.7514,0;1.9834,.4289,0;1.4822,-.4364,0;2.8487,-.0724,0;3.8968,-.7569,0;3.4627,-1.5063,0;-6.2843,-.1435,0;2.345,-2.6697,0;
Duplicates	ChEBI184599_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184599_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184599_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184599_p0.sdf