CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01362_s0 (1550)

Formula C₁₉H₂₆I₃N₃O₉

MW 821.14

InChIKey NTHXOOBQLCIOLC-DVIAZDKANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 34

Number_Rings 1

Number_Bonds 60

Rotat_Bonds 21

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 12

HB_Donor 8

HB_Acceptor 9

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 9

Lipinski_HB_Donors 8

Lipinski_HB_Acceptors 12

Lipinski_Violations 3

XLogP3 0

XLogP -0.81

logP -0.8457

PSA 199.89

MR 145.612

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -323.1559

PM7_Total_Energy_ev -6571.63747

PM7_Electronic_Energy_ev -57412.08757

PM7_Dipole_Debye 9.32705

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.202

PM7_LUMO_Energy_ev -1.542

PM7_COSMO_Area_square_ang 496.58

PM7_COSMO_Volue_cubic_ang 637.13

PM7_Electron_Affinity_ev 1.542

PM7_Ionization_Energy_ev 9.202

PM7_Energy_Gap_ev 7.66

PM7_Global_Hardness_ev 3.83

PM7_Global_Softness_ev 0.26109660574412535

PM7_Chemical_Potential_ev -5.372

PM7_Electronigativity_ev 5.372

PM7_Back_Donation_Energy_ev -0.9575

PM7_Electrophilicity_ev 3.7674130548302873

OPENEYE_Name 5-[acetyl-[(2~{R})-2,3-dihydroxypropyl]amino]-~{N}1,~{N}3-bis[(2~{R})-2,3-dihydroxypropyl]-2,4,6-triiodo-benzene-1,3-dicarboxamide

SMILES c1(c(c(c(c(c1I)N(C(=O)C)CC(CO)O)I)C(=O)NCC(CO)O)I)C(=O)NCC(CO)O

Canonical_SMILES OC[C@@H](CN(c1c(I)c(C(=O)NC[C@H](CO)O)c(c(c1I)C(=O)NC[C@H](CO)O)I)C(=O)C)O

InChI 1/C19H26I3N3O9/c1-8(29)25(4-11(32)7-28)17-15(21)12(18(33)23-2-9(30)5-26)14(20)13(16(17)22)19(34)24-3-10(31)6-27/h9-11,26-28,30-32H,2-7H2,1H3,(H,23,33)(H,24,34)/f/h23-24H

InChI_3D 1S/C19H26I3N3O9/c1-8(29)25(4-11(32)7-28)17-15(21)12(18(33)23-2-9(30)5-26)14(20)13(16(17)22)19(34)24-3-10(31)6-27/h9-11,26-28,30-32H,2-7H2,1H3,(H,23,33)(H,24,34)/t9-,10-,11-/m1/s1

AuxInfo 1/1/N:10,11,12,13,14,15,16,9,17,18,19,1,2,4,5,6,3,7,8,32,33,34,20,21,22,26,27,28,25,29,30,31,23,24/E:(2,3)(5,6)(9,10)(12,13)(15,16)(18,19)(21,22)(23,24)(26,27)(30,31)(33,34)/gE:(1,2)/F:m/E:m/rA:60cCCCCCCCCCCCCCCCCCCCNNNOOOOOOOOOIIIHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1s2;s1d3;d2s3;s1;s2;;s9;;;;;;;s11s14;s12s15;s13s16;s7s11;s8s12;s3s9s13;d7;d8;d9;s14;s15;s16;s17;s18;s19;s4;s5;s6;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s20;s21;s26;s27;s28;s29;s30;s31;/rC:;-.8675,1.5027,0;.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;0,2.0104,0;0,-1,0;-1.735,2.0001,0;2.5995,1.4976,0;3.467,1.995,0;.866,-2.5,0;-3.467,1.995,0;1.7379,3.0001,0;.866,-4.5,0;-5.202,2.9899,0;1.7438,5.0001,0;.866,-3.5,0;-4.3345,2.4925,0;1.7409,4.0001,0;.866,-1.5,0;-2.5995,1.4976,0;1.735,2.0001,0;-.866,-1.5,0;-1.7379,3.0001,0;2.5966,.4976,0;.866,-5.5,0;-6.0695,3.4874,0;1.7468,6.0001,0;1.866,-3.5,0;-4.832,1.625,0;2.7409,3.9972,0;-1.7328,-.0038,0;1.7328,-.0038,0;0,3.0104,0;3.7158,1.5613,0;3.2183,2.4288,0;3.9008,2.2438,0;.366,-2.5,0;1.366,-2.5,0;-3.2183,2.4288,0;-3.7158,1.5613,0;2.2379,2.9987,0;1.2379,3.0016,0;1.366,-4.5,0;.366,-4.5,0;-5.4508,2.5562,0;-4.9533,3.4237,0;2.2438,4.9987,0;1.2438,5.0016,0;.366,-3.5,0;-4.0858,2.9262,0;1.2409,4.0016,0;1.299,-1.25,0;-2.5981,.9976,0;1.299,-5.75,0;-6.5018,3.2361,0;2.1805,6.2488,0;2.116,-3.067,0;-4.5807,1.1927,0;2.9896,3.5634,0;

Duplicates DB01362_s0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01362_s0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01362_s0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01362_s0.sdf

Formula	C₁₉H₂₆I₃N₃O₉
MW	821.14
InChIKey	NTHXOOBQLCIOLC-DVIAZDKANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	34
Number_Rings	1
Number_Bonds	60
Rotat_Bonds	21
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	12
HB_Donor	8
HB_Acceptor	9
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	9
Lipinski_HB_Donors	8
Lipinski_HB_Acceptors	12
Lipinski_Violations	3
XLogP3	0
XLogP	-0.81
logP	-0.8457
PSA	199.89
MR	145.612
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-323.1559
PM7_Total_Energy_ev	-6571.63747
PM7_Electronic_Energy_ev	-57412.08757
PM7_Dipole_Debye	9.32705
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.202
PM7_LUMO_Energy_ev	-1.542
PM7_COSMO_Area_square_ang	496.58
PM7_COSMO_Volue_cubic_ang	637.13
PM7_Electron_Affinity_ev	1.542
PM7_Ionization_Energy_ev	9.202
PM7_Energy_Gap_ev	7.66
PM7_Global_Hardness_ev	3.83
PM7_Global_Softness_ev	0.26109660574412535
PM7_Chemical_Potential_ev	-5.372
PM7_Electronigativity_ev	5.372
PM7_Back_Donation_Energy_ev	-0.9575
PM7_Electrophilicity_ev	3.7674130548302873
OPENEYE_Name	5-[acetyl-[(2~{R})-2,3-dihydroxypropyl]amino]-~{N}1,~{N}3-bis[(2~{R})-2,3-dihydroxypropyl]-2,4,6-triiodo-benzene-1,3-dicarboxamide
SMILES	c1(c(c(c(c(c1I)N(C(=O)C)CC(CO)O)I)C(=O)NCC(CO)O)I)C(=O)NCC(CO)O
Canonical_SMILES	OC[C@@H](CN(c1c(I)c(C(=O)NC[C@H](CO)O)c(c(c1I)C(=O)NC[C@H](CO)O)I)C(=O)C)O
InChI	1/C19H26I3N3O9/c1-8(29)25(4-11(32)7-28)17-15(21)12(18(33)23-2-9(30)5-26)14(20)13(16(17)22)19(34)24-3-10(31)6-27/h9-11,26-28,30-32H,2-7H2,1H3,(H,23,33)(H,24,34)/f/h23-24H
InChI_3D	1S/C19H26I3N3O9/c1-8(29)25(4-11(32)7-28)17-15(21)12(18(33)23-2-9(30)5-26)14(20)13(16(17)22)19(34)24-3-10(31)6-27/h9-11,26-28,30-32H,2-7H2,1H3,(H,23,33)(H,24,34)/t9-,10-,11-/m1/s1
AuxInfo	1/1/N:10,11,12,13,14,15,16,9,17,18,19,1,2,4,5,6,3,7,8,32,33,34,20,21,22,26,27,28,25,29,30,31,23,24/E:(2,3)(5,6)(9,10)(12,13)(15,16)(18,19)(21,22)(23,24)(26,27)(30,31)(33,34)/gE:(1,2)/F:m/E:m/rA:60cCCCCCCCCCCCCCCCCCCCNNNOOOOOOOOOIIIHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1s2;s1d3;d2s3;s1;s2;;s9;;;;;;;s11s14;s12s15;s13s16;s7s11;s8s12;s3s9s13;d7;d8;d9;s14;s15;s16;s17;s18;s19;s4;s5;s6;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s20;s21;s26;s27;s28;s29;s30;s31;/rC:;-.8675,1.5027,0;.8675,1.5027,0;-.8675,.4975,0;.8675,.4975,0;0,2.0104,0;0,-1,0;-1.735,2.0001,0;2.5995,1.4976,0;3.467,1.995,0;.866,-2.5,0;-3.467,1.995,0;1.7379,3.0001,0;.866,-4.5,0;-5.202,2.9899,0;1.7438,5.0001,0;.866,-3.5,0;-4.3345,2.4925,0;1.7409,4.0001,0;.866,-1.5,0;-2.5995,1.4976,0;1.735,2.0001,0;-.866,-1.5,0;-1.7379,3.0001,0;2.5966,.4976,0;.866,-5.5,0;-6.0695,3.4874,0;1.7468,6.0001,0;1.866,-3.5,0;-4.832,1.625,0;2.7409,3.9972,0;-1.7328,-.0038,0;1.7328,-.0038,0;0,3.0104,0;3.7158,1.5613,0;3.2183,2.4288,0;3.9008,2.2438,0;.366,-2.5,0;1.366,-2.5,0;-3.2183,2.4288,0;-3.7158,1.5613,0;2.2379,2.9987,0;1.2379,3.0016,0;1.366,-4.5,0;.366,-4.5,0;-5.4508,2.5562,0;-4.9533,3.4237,0;2.2438,4.9987,0;1.2438,5.0016,0;.366,-3.5,0;-4.0858,2.9262,0;1.2409,4.0016,0;1.299,-1.25,0;-2.5981,.9976,0;1.299,-5.75,0;-6.5018,3.2361,0;2.1805,6.2488,0;2.116,-3.067,0;-4.5807,1.1927,0;2.9896,3.5634,0;
Duplicates	DB01362_s0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01362_s0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01362_s0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001250-0000001499/DB01362_s0.sdf