CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00451_p0 (464)

Formula C₁₅H₁₁I₄NO₄

MW 776.87

InChIKey XUIIKFGFIJCVMT-QWOVJGMINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 24

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 2.89

logP 5.2576

PSA 92.78

MR 124.908

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -37.32975

PM7_Total_Energy_ev -4250.58864

PM7_Electronic_Energy_ev -30025.84184

PM7_Dipole_Debye 4.0016

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.741

PM7_LUMO_Energy_ev -1.005

PM7_COSMO_Area_square_ang 397.72

PM7_COSMO_Volue_cubic_ang 485.99

PM7_Electron_Affinity_ev 1.005

PM7_Ionization_Energy_ev 8.741

PM7_Energy_Gap_ev 7.736

PM7_Global_Hardness_ev 3.868

PM7_Global_Softness_ev 0.25853154084798347

PM7_Chemical_Potential_ev -4.873

PM7_Electronigativity_ev 4.873

PM7_Back_Donation_Energy_ev -0.967

PM7_Electrophilicity_ev 3.0695616597724924

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

SMILES c1c(cc(c(c1I)Oc2cc(c(c(c2)I)O)I)I)CC(C(=O)O)N

Canonical_SMILES OC(=O)[C@H](Cc1cc(I)c(c(c1)I)Oc1cc(I)c(c(c1)I)O)N

InChI 1/C15H11I4NO4/c16-8-4-7(5-9(17)13(8)21)24-14-10(18)1-6(2-11(14)19)3-12(20)15(22)23/h1-2,4-5,12,21H,3,20H2,(H,22,23)/f/h22H

InChI_3D 1S/C15H11I4NO4/c16-8-4-7(5-9(17)13(8)21)24-14-10(18)1-6(2-11(14)19)3-12(20)15(22)23/h1-2,4-5,12,21H,3,20H2,(H,22,23)/t12-/m0/s1

AuxInfo 1/1/N:1,2,14,3,4,5,6,11,12,9,10,15,7,8,13,23,24,21,22,16,18,17,19,20/E:(1,2)(4,5)(8,9)(10,11)(16,17)(18,19)(22,23)/F:1,2,14,3,4,5,6,11,12,9,10,15,7,8,13,23,24,21,22,16,18,19,17,20/E:(1,2)(4,5)(8,9)(10,11)(16,17)(18,19)/rA:35cCCCCCCCCCCCCCCCNOOOOIIIIHHHHHHHHHHH/rB:;;;d1s2;d3s4;;;s1d8;d2s8;s3d7;d4s7;;s5;s13s14;s15;d13;s7;s13;s6s8;s9;s10;s11;s12;s1;s2;s3;s4;s14;s14;s15;s16;s16;s18;s19;/rC:;-.8675,1.5027,0;3.2465,.1206,0;4.1207,1.6194,0;-.8675,.4975,0;3.248,1.1207,0;4.9816,.1131,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;4.1088,-.3857,0;4.9919,1.1182,0;-2.0968,-1.3703,0;-1.7328,-.0038,0;-2.5981,-.505,0;-3.4634,-1.0063,0;-2.5956,-2.2371,0;5.8439,-.3933,0;-1.0968,-1.3689,0;1.735,2.0001,0;1.7328,-.0038,0;0,3.0104,0;4.103,-1.3857,0;5.8601,1.6144,0;0,-.5,0;-1.3012,1.7514,0;2.8123,-.1274,0;4.1214,2.1194,0;-1.4822,-.4364,0;-1.9834,.4289,0;-2.8487,-.0724,0;-3.4627,-1.5063,0;-3.8968,-.7569,0;6.2787,-.1465,0;-.8462,-1.8015,0;

Duplicates DB00451_p0;DB00509_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00451_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00451_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00451_p0.sdf

Formula	C₁₅H₁₁I₄NO₄
MW	776.87
InChIKey	XUIIKFGFIJCVMT-QWOVJGMINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	24
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	2.89
logP	5.2576
PSA	92.78
MR	124.908
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-37.32975
PM7_Total_Energy_ev	-4250.58864
PM7_Electronic_Energy_ev	-30025.84184
PM7_Dipole_Debye	4.0016
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.741
PM7_LUMO_Energy_ev	-1.005
PM7_COSMO_Area_square_ang	397.72
PM7_COSMO_Volue_cubic_ang	485.99
PM7_Electron_Affinity_ev	1.005
PM7_Ionization_Energy_ev	8.741
PM7_Energy_Gap_ev	7.736
PM7_Global_Hardness_ev	3.868
PM7_Global_Softness_ev	0.25853154084798347
PM7_Chemical_Potential_ev	-4.873
PM7_Electronigativity_ev	4.873
PM7_Back_Donation_Energy_ev	-0.967
PM7_Electrophilicity_ev	3.0695616597724924
OPENEYE_Name	(2~{S})-2-amino-3-[4-(4-hydroxy-3,5-diiodo-phenoxy)-3,5-diiodo-phenyl]propanoic acid
SMILES	c1c(cc(c(c1I)Oc2cc(c(c(c2)I)O)I)I)CC(C(=O)O)N
Canonical_SMILES	OC(=O)[C@H](Cc1cc(I)c(c(c1)I)Oc1cc(I)c(c(c1)I)O)N
InChI	1/C15H11I4NO4/c16-8-4-7(5-9(17)13(8)21)24-14-10(18)1-6(2-11(14)19)3-12(20)15(22)23/h1-2,4-5,12,21H,3,20H2,(H,22,23)/f/h22H
InChI_3D	1S/C15H11I4NO4/c16-8-4-7(5-9(17)13(8)21)24-14-10(18)1-6(2-11(14)19)3-12(20)15(22)23/h1-2,4-5,12,21H,3,20H2,(H,22,23)/t12-/m0/s1
AuxInfo	1/1/N:1,2,14,3,4,5,6,11,12,9,10,15,7,8,13,23,24,21,22,16,18,17,19,20/E:(1,2)(4,5)(8,9)(10,11)(16,17)(18,19)(22,23)/F:1,2,14,3,4,5,6,11,12,9,10,15,7,8,13,23,24,21,22,16,18,19,17,20/E:(1,2)(4,5)(8,9)(10,11)(16,17)(18,19)/rA:35cCCCCCCCCCCCCCCCNOOOOIIIIHHHHHHHHHHH/rB:;;;d1s2;d3s4;;;s1d8;d2s8;s3d7;d4s7;;s5;s13s14;s15;d13;s7;s13;s6s8;s9;s10;s11;s12;s1;s2;s3;s4;s14;s14;s15;s16;s16;s18;s19;/rC:;-.8675,1.5027,0;3.2465,.1206,0;4.1207,1.6194,0;-.8675,.4975,0;3.248,1.1207,0;4.9816,.1131,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;4.1088,-.3857,0;4.9919,1.1182,0;-2.0968,-1.3703,0;-1.7328,-.0038,0;-2.5981,-.505,0;-3.4634,-1.0063,0;-2.5956,-2.2371,0;5.8439,-.3933,0;-1.0968,-1.3689,0;1.735,2.0001,0;1.7328,-.0038,0;0,3.0104,0;4.103,-1.3857,0;5.8601,1.6144,0;0,-.5,0;-1.3012,1.7514,0;2.8123,-.1274,0;4.1214,2.1194,0;-1.4822,-.4364,0;-1.9834,.4289,0;-2.8487,-.0724,0;-3.4627,-1.5063,0;-3.8968,-.7569,0;6.2787,-.1465,0;-.8462,-1.8015,0;
Duplicates	DB00451_p0;DB00509_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00451_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00451_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000250-0000000499/DB00451_p0.sdf