CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04150 (4449)

Formula C₁₅H₁₈I₂N₂O₆

MW 576.13

InChIKey TWMKRGDZEJLDDH-KLXCMMPMNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 25

Number_Rings 1

Number_Bonds 43

Rotat_Bonds 12

Unbranched_Chain 1

Chiral_Centers 3

ONatoms 8

HB_Donor 5

HB_Acceptor 6

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 1.23

logP 1.3806

PSA 135.96

MR 106.258

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -215.23472

PM7_Total_Energy_ev -4677.29384

PM7_Electronic_Energy_ev -34636.89676

PM7_Dipole_Debye 2.7185

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.928

PM7_LUMO_Energy_ev -0.984

PM7_COSMO_Area_square_ang 393.88

PM7_COSMO_Volue_cubic_ang 463.98

PM7_Electron_Affinity_ev 0.984

PM7_Ionization_Energy_ev 8.928

PM7_Energy_Gap_ev 7.944

PM7_Global_Hardness_ev 3.972

PM7_Global_Softness_ev 0.25176233635448136

PM7_Chemical_Potential_ev -4.956

PM7_Electronigativity_ev 4.956

PM7_Back_Donation_Energy_ev -0.993

PM7_Electrophilicity_ev 3.0918851963746223

OPENEYE_Name (2~{R},3~{R})-2-[[(2~{S})-2-acetamido-3-(4-hydroxy-3,5-diiodo-phenyl)propanoyl]amino]-3-hydroxy-butanoic acid

SMILES c1c(cc(c(c1I)O)I)CC(C(=O)NC(C(=O)O)C(C)O)NC(=O)C

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

InChI 1/C15H18I2N2O6/c1-6(20)12(15(24)25)19-14(23)11(18-7(2)21)5-8-3-9(16)13(22)10(17)4-8/h3-4,6,11-12,20,22H,5H2,1-2H3,(H,18,21)(H,19,23)(H,24,25)/f/h18-19,24H

InChI_3D 1S/C15H18I2N2O6/c1-6(20)12(15(24)25)19-14(23)11(18-7(2)21)5-8-3-9(16)13(22)10(17)4-8/h3-4,6,11-12,20,22H,5H2,1-2H3,(H,18,21)(H,19,23)(H,24,25)/t6-,11+,12-/m1/s1

AuxInfo 1/1/N:11,10,1,2,12,15,7,3,5,6,13,14,4,8,9,24,25,16,17,23,18,21,19,20,22/E:(3,4)(9,10)(16,17)(24,25)/F:11,10,1,2,12,15,7,3,5,6,13,14,4,8,9,24,25,16,17,23,18,21,19,22,20/E:(3,4)(9,10)(16,17)/rA:43cCCCCCCCCCCCCCCCNNOOOOOOIIHHHHHHHHHHHHHHHHHH/rB:;d1s2;;s1d4;d2s4;;;;s7;;s3;s8s12;s9;s11s14;s7s13;s8s14;d7;d8;d9;s4;s9;s15;s5;s6;s1;s2;s10;s10;s10;s11;s11;s11;s12;s12;s13;s14;s15;s16;s17;s21;s22;s23;/rC:;-.8675,1.5027,0;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;-2.5956,-2.2371,0;-3.0994,.3603,0;-5.1019,2.0894,0;-2.0943,-3.1024,0;-6.3312,.2216,0;-1.7328,-.0038,0;-2.5981,-.505,0;-4.6006,1.2241,0;-5.4659,.7229,0;-2.0968,-1.3703,0;-4.0994,.3588,0;-3.5956,-2.2385,0;-2.6006,1.227,0;-6.1019,2.088,0;1.735,2.0001,0;-4.6031,2.9562,0;-4.9647,-.1424,0;1.7328,-.0038,0;0,3.0104,0;0,-.5,0;-1.3012,1.7514,0;-1.6617,-2.8517,0;-2.527,-3.353,0;-1.8437,-3.535,0;-6.5818,.6543,0;-6.0806,-.211,0;-6.7639,-.029,0;-1.4822,-.4364,0;-1.9834,.4289,0;-3.0307,-.7556,0;-4.168,1.4748,0;-5.7165,1.1555,0;-1.5968,-1.3696,0;-4.3487,-.0745,0;1.7365,2.5001,0;-4.8537,3.3888,0;-5.214,-.5758,0;

Duplicates DB04150

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04150.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04150.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04150.sdf

Formula	C₁₅H₁₈I₂N₂O₆
MW	576.13
InChIKey	TWMKRGDZEJLDDH-KLXCMMPMNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	25
Number_Rings	1
Number_Bonds	43
Rotat_Bonds	12
Unbranched_Chain	1
Chiral_Centers	3
ONatoms	8
HB_Donor	5
HB_Acceptor	6
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	1.23
logP	1.3806
PSA	135.96
MR	106.258
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-215.23472
PM7_Total_Energy_ev	-4677.29384
PM7_Electronic_Energy_ev	-34636.89676
PM7_Dipole_Debye	2.7185
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.928
PM7_LUMO_Energy_ev	-0.984
PM7_COSMO_Area_square_ang	393.88
PM7_COSMO_Volue_cubic_ang	463.98
PM7_Electron_Affinity_ev	0.984
PM7_Ionization_Energy_ev	8.928
PM7_Energy_Gap_ev	7.944
PM7_Global_Hardness_ev	3.972
PM7_Global_Softness_ev	0.25176233635448136
PM7_Chemical_Potential_ev	-4.956
PM7_Electronigativity_ev	4.956
PM7_Back_Donation_Energy_ev	-0.993
PM7_Electrophilicity_ev	3.0918851963746223
OPENEYE_Name	(2~{R},3~{R})-2-[[(2~{S})-2-acetamido-3-(4-hydroxy-3,5-diiodo-phenyl)propanoyl]amino]-3-hydroxy-butanoic acid
SMILES	c1c(cc(c(c1I)O)I)CC(C(=O)NC(C(=O)O)C(C)O)NC(=O)C
Canonical_SMILES	CC(=O)N[C@H](C(=O)N[C@@H](C(=O)O)[C@H](O)C)Cc1cc(I)c(c(c1)I)O
InChI	1/C15H18I2N2O6/c1-6(20)12(15(24)25)19-14(23)11(18-7(2)21)5-8-3-9(16)13(22)10(17)4-8/h3-4,6,11-12,20,22H,5H2,1-2H3,(H,18,21)(H,19,23)(H,24,25)/f/h18-19,24H
InChI_3D	1S/C15H18I2N2O6/c1-6(20)12(15(24)25)19-14(23)11(18-7(2)21)5-8-3-9(16)13(22)10(17)4-8/h3-4,6,11-12,20,22H,5H2,1-2H3,(H,18,21)(H,19,23)(H,24,25)/t6-,11+,12-/m1/s1
AuxInfo	1/1/N:11,10,1,2,12,15,7,3,5,6,13,14,4,8,9,24,25,16,17,23,18,21,19,20,22/E:(3,4)(9,10)(16,17)(24,25)/F:11,10,1,2,12,15,7,3,5,6,13,14,4,8,9,24,25,16,17,23,18,21,19,22,20/E:(3,4)(9,10)(16,17)/rA:43cCCCCCCCCCCCCCCCNNOOOOOOIIHHHHHHHHHHHHHHHHHH/rB:;d1s2;;s1d4;d2s4;;;;s7;;s3;s8s12;s9;s11s14;s7s13;s8s14;d7;d8;d9;s4;s9;s15;s5;s6;s1;s2;s10;s10;s10;s11;s11;s11;s12;s12;s13;s14;s15;s16;s17;s21;s22;s23;/rC:;-.8675,1.5027,0;-.8675,.4975,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;-2.5956,-2.2371,0;-3.0994,.3603,0;-5.1019,2.0894,0;-2.0943,-3.1024,0;-6.3312,.2216,0;-1.7328,-.0038,0;-2.5981,-.505,0;-4.6006,1.2241,0;-5.4659,.7229,0;-2.0968,-1.3703,0;-4.0994,.3588,0;-3.5956,-2.2385,0;-2.6006,1.227,0;-6.1019,2.088,0;1.735,2.0001,0;-4.6031,2.9562,0;-4.9647,-.1424,0;1.7328,-.0038,0;0,3.0104,0;0,-.5,0;-1.3012,1.7514,0;-1.6617,-2.8517,0;-2.527,-3.353,0;-1.8437,-3.535,0;-6.5818,.6543,0;-6.0806,-.211,0;-6.7639,-.029,0;-1.4822,-.4364,0;-1.9834,.4289,0;-3.0307,-.7556,0;-4.168,1.4748,0;-5.7165,1.1555,0;-1.5968,-1.3696,0;-4.3487,-.0745,0;1.7365,2.5001,0;-4.8537,3.3888,0;-5.214,-.5758,0;
Duplicates	DB04150
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04150.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04150.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004000-0000004249/DB04150.sdf