CompChem-Database: compound details

CompChem-Database: details for selected entry

DB09135_s0 (8770)

Formula C₁₈H₂₄I₃N₃O₈

MW 791.12

InChIKey UUMLTINZBQPNGF-PDJAEHLQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 32

Number_Rings 1

Number_Bonds 56

Rotat_Bonds 19

Unbranched_Chain 4

Chiral_Centers 2

ONatoms 11

HB_Donor 7

HB_Acceptor 8

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 11

Lipinski_Violations 3

XLogP3 0

XLogP -0.51

logP -0.2066

PSA 179.66

MR 139.643

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -268.91774

PM7_Total_Energy_ev -6126.19317

PM7_Electronic_Energy_ev -52709.88562

PM7_Dipole_Debye 9.35606

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.123

PM7_LUMO_Energy_ev -1.459

PM7_COSMO_Area_square_ang 467.81

PM7_COSMO_Volue_cubic_ang 605.2

PM7_Electron_Affinity_ev 1.459

PM7_Ionization_Energy_ev 9.123

PM7_Energy_Gap_ev 7.664

PM7_Global_Hardness_ev 3.832

PM7_Global_Softness_ev 0.2609603340292276

PM7_Chemical_Potential_ev -5.291

PM7_Electronigativity_ev 5.291

PM7_Back_Donation_Energy_ev -0.958

PM7_Electrophilicity_ev 3.652750652400835

OPENEYE_Name 5-[acetyl-[(2~{S})-2,3-dihydroxypropyl]amino]-~{N}3-[(2~{S})-2,3-dihydroxypropyl]-~{N}1-(2-hydroxyethyl)-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)NCCO

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

InChI 1/C18H24I3N3O8/c1-8(28)24(5-10(30)7-27)16-14(20)11(17(31)22-2-3-25)13(19)12(15(16)21)18(32)23-4-9(29)6-26/h9-10,25-27,29-30H,2-7H2,1H3,(H,22,31)(H,23,32)/f/h22-23H

InChI_3D 1S/C18H24I3N3O8/c1-8(28)24(5-10(30)7-27)16-14(20)11(17(31)22-2-3-25)13(19)12(15(16)21)18(32)23-4-9(29)6-26/h9-10,25-27,29-30H,2-7H2,1H3,(H,22,31)(H,23,32)/t9-,10-/m0/s1

AuxInfo 1/1/N:10,11,14,12,13,15,16,9,17,18,1,2,4,5,6,3,7,8,30,31,32,19,20,21,25,26,27,24,28,29,22,23/F:m/rA:56cCCCCCCCCCCCCCCCCCCNNNOOOOOOOOIIIHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1s2;s1d3;d2s3;s1;s2;;s9;;;;s11;;;s12s15;s13s16;s7s11;s8s12;s3s9s13;d7;d8;d9;s14;s15;s16;s17;s18;s4;s5;s6;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s20;s25;s26;s27;s28;s29;/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,-3.5,0;-5.202,2.9899,0;1.7438,5.0001,0;-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,-4.5,0;-6.0695,3.4874,0;1.7468,6.0001,0;-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,-3.5,0;.366,-3.5,0;-5.4508,2.5562,0;-4.9533,3.4237,0;2.2438,4.9987,0;1.2438,5.0016,0;-4.0858,2.9262,0;1.2409,4.0016,0;1.299,-1.25,0;-2.5981,.9976,0;1.299,-4.75,0;-6.5018,3.2361,0;2.1805,6.2488,0;-4.5807,1.1927,0;2.9896,3.5634,0;

Duplicates DB09135_s0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09135_s0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09135_s0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09135_s0.sdf

Formula	C₁₈H₂₄I₃N₃O₈
MW	791.12
InChIKey	UUMLTINZBQPNGF-PDJAEHLQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	32
Number_Rings	1
Number_Bonds	56
Rotat_Bonds	19
Unbranched_Chain	4
Chiral_Centers	2
ONatoms	11
HB_Donor	7
HB_Acceptor	8
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	11
Lipinski_Violations	3
XLogP3	0
XLogP	-0.51
logP	-0.2066
PSA	179.66
MR	139.643
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-268.91774
PM7_Total_Energy_ev	-6126.19317
PM7_Electronic_Energy_ev	-52709.88562
PM7_Dipole_Debye	9.35606
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.123
PM7_LUMO_Energy_ev	-1.459
PM7_COSMO_Area_square_ang	467.81
PM7_COSMO_Volue_cubic_ang	605.2
PM7_Electron_Affinity_ev	1.459
PM7_Ionization_Energy_ev	9.123
PM7_Energy_Gap_ev	7.664
PM7_Global_Hardness_ev	3.832
PM7_Global_Softness_ev	0.2609603340292276
PM7_Chemical_Potential_ev	-5.291
PM7_Electronigativity_ev	5.291
PM7_Back_Donation_Energy_ev	-0.958
PM7_Electrophilicity_ev	3.652750652400835
OPENEYE_Name	5-[acetyl-[(2~{S})-2,3-dihydroxypropyl]amino]-~{N}3-[(2~{S})-2,3-dihydroxypropyl]-~{N}1-(2-hydroxyethyl)-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)NCCO
Canonical_SMILES	OCCNC(=O)c1c(I)c(C(=O)NC[C@@H](CO)O)c(c(c1I)N(C(=O)C)C[C@@H](CO)O)I
InChI	1/C18H24I3N3O8/c1-8(28)24(5-10(30)7-27)16-14(20)11(17(31)22-2-3-25)13(19)12(15(16)21)18(32)23-4-9(29)6-26/h9-10,25-27,29-30H,2-7H2,1H3,(H,22,31)(H,23,32)/f/h22-23H
InChI_3D	1S/C18H24I3N3O8/c1-8(28)24(5-10(30)7-27)16-14(20)11(17(31)22-2-3-25)13(19)12(15(16)21)18(32)23-4-9(29)6-26/h9-10,25-27,29-30H,2-7H2,1H3,(H,22,31)(H,23,32)/t9-,10-/m0/s1
AuxInfo	1/1/N:10,11,14,12,13,15,16,9,17,18,1,2,4,5,6,3,7,8,30,31,32,19,20,21,25,26,27,24,28,29,22,23/F:m/rA:56cCCCCCCCCCCCCCCCCCCNNNOOOOOOOOIIIHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1s2;s1d3;d2s3;s1;s2;;s9;;;;s11;;;s12s15;s13s16;s7s11;s8s12;s3s9s13;d7;d8;d9;s14;s15;s16;s17;s18;s4;s5;s6;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s19;s20;s25;s26;s27;s28;s29;/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,-3.5,0;-5.202,2.9899,0;1.7438,5.0001,0;-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,-4.5,0;-6.0695,3.4874,0;1.7468,6.0001,0;-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,-3.5,0;.366,-3.5,0;-5.4508,2.5562,0;-4.9533,3.4237,0;2.2438,4.9987,0;1.2438,5.0016,0;-4.0858,2.9262,0;1.2409,4.0016,0;1.299,-1.25,0;-2.5981,.9976,0;1.299,-4.75,0;-6.5018,3.2361,0;2.1805,6.2488,0;-4.5807,1.1927,0;2.9896,3.5634,0;
Duplicates	DB09135_s0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09135_s0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09135_s0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000009000-0000009249/DB09135_s0.sdf