CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI177861 (94106)

Formula C₂₈H₂₈I₆N₄O₈

MW 1309.98

InChIKey RXUVYYAWLAIABB-LTDMRSQZNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 74

Number_Heavy_Atoms 46

Number_Rings 2

Number_Bonds 75

Rotat_Bonds 21

Unbranched_Chain 8

Chiral_Centers 0

ONatoms 12

HB_Donor 6

HB_Acceptor 8

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 12

Lipinski_Violations 4

XLogP3 0

XLogP 8.29

logP 8.0556

PSA 191

MR 224.45

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -194.76614

PM7_Total_Energy_ev -8264.90061

PM7_Electronic_Energy_ev -90509.52536

PM7_Dipole_Debye 4.92983

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.955

PM7_LUMO_Energy_ev -1.558

PM7_COSMO_Area_square_ang 581.62

PM7_COSMO_Volue_cubic_ang 913.09

PM7_Electron_Affinity_ev 1.558

PM7_Ionization_Energy_ev 8.955

PM7_Energy_Gap_ev 7.397

PM7_Global_Hardness_ev 3.6985

PM7_Global_Softness_ev 0.27037988373665

PM7_Chemical_Potential_ev -5.2565

PM7_Electronigativity_ev 5.2565

PM7_Back_Donation_Energy_ev -0.924625

PM7_Electrophilicity_ev 3.735405198053265

OPENEYE_Name 3-[[10-[3-carboxy-2,4,6-triiodo-5-(methylcarbamoyl)anilino]-10-oxo-decanoyl]amino]-2,4,6-triiodo-5-(methylcarbamoyl)benzoic acid

SMILES c1(c(c(c(c(c1I)NC(=O)CCCCCCCCC(=O)Nc2c(c(c(c(c2I)C(=O)O)I)C(=O)NC)I)I)C(=O)O)I)C(=O)NC

Canonical_SMILES CNC(=O)c1c(I)c(NC(=O)CCCCCCCCC(=O)Nc2c(I)c(C(=O)O)c(c(c2I)C(=O)NC)I)c(c(c1I)C(=O)O)I

InChI 1/C28H28I6N4O8/c1-35-25(41)13-17(29)15(27(43)44)21(33)23(19(13)31)37-11(39)9-7-5-3-4-6-8-10-12(40)38-24-20(32)14(26(42)36-2)18(30)16(22(24)34)28(45)46/h3-10H2,1-2H3,(H,35,41)(H,36,42)(H,37,39)(H,38,40)(H,43,44)(H,45,46)/f/h35-38,43,45H

InChI_3D 1S/C28H28I6N4O8/c1-35-25(41)13-17(29)15(27(43)44)21(33)23(19(13)31)37-11(39)9-7-5-3-4-6-8-10-12(40)38-24-20(32)14(26(42)36-2)18(30)16(22(24)34)28(45)46/h3-10H2,1-2H3,(H,35,41)(H,36,42)(H,37,39)(H,38,40)(H,43,44)(H,45,46)

AuxInfo 1/1/N:19,20,27,28,25,26,23,24,21,22,17,18,1,2,3,4,7,8,9,10,11,12,5,6,13,14,15,16,41,42,43,44,45,46,31,32,29,30,37,38,33,34,35,39,36,40/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28)(29,30)(31,32)(33,34)(35,36)(37,38)(39,40)(41,42)(43,44,45,46)/gE:(1,2)(3,4)(5,6)/F:19,20,27,28,25,26,23,24,21,22,17,18,1,2,3,4,7,8,9,10,11,12,5,6,13,14,15,16,41,42,43,44,45,46,31,32,29,30,37,38,33,34,39,35,40,36/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28)(29,30)(31,32)(33,34)(35,36)(37,38)(39,40)(41,42)(43,45)(44,46)/rA:74nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOOOIIIIIIHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;d1s3;d2s4;s1d5;s2d6;d3s5;d4s6;s1;s2;s3;s4;;;;;s17;s18;s21;s22;s23;s24;s25;s26s27;s5s17;s6s18;s13s19;s14s20;d13;d14;d15;d16;d17;d18;s15;s16;s7;s8;s9;s10;s11;s12;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s30;s31;s32;s39;s40;/rC:;11.2834,10.4773,0;-.8675,1.5027,0;12.1509,8.9746,0;.8675,1.5027,0;10.4159,8.9746,0;-.8675,.4975,0;12.1509,9.9798,0;.8675,.4975,0;10.4159,9.9798,0;0,2.0104,0;11.2834,8.4669,0;0,-1,0;11.2834,11.4773,0;-1.735,2.0001,0;13.0184,8.4771,0;1.7379,3.0001,0;9.5454,7.4771,0;-.866,-2.5,0;10.4173,12.9773,0;2.6054,3.4976,0;8.6779,6.9797,0;3.4729,3.995,0;7.8104,6.4822,0;4.3404,4.4925,0;6.9429,5.9848,0;5.2079,4.9899,0;6.0754,5.4874,0;1.735,2.0001,0;9.5484,8.4771,0;-.866,-1.5,0;10.4173,11.9773,0;.866,-1.5,0;12.1494,11.9773,0;-1.7379,3.0001,0;13.0213,7.4771,0;.8734,3.5027,0;10.41,6.9746,0;-2.5995,1.4976,0;13.8829,8.9797,0;-1.7328,-.0038,0;13.0162,10.481,0;1.7328,-.0038,0;9.5506,10.481,0;0,3.0104,0;11.2834,7.4669,0;-1.366,-2.5,0;-.366,-2.5,0;-.866,-3,0;9.9173,12.9773,0;10.9173,12.9773,0;10.4173,13.4773,0;2.3567,3.9313,0;2.8542,3.0638,0;8.9266,6.5459,0;8.4292,7.4134,0;3.2242,4.4288,0;3.7217,3.5613,0;8.0591,6.0485,0;7.5617,6.916,0;4.0917,4.9262,0;4.5892,4.0587,0;7.1916,5.551,0;6.6942,6.4185,0;4.9592,5.4237,0;5.4567,4.5562,0;6.3242,5.0536,0;5.8267,5.9211,0;2.1673,1.7489,0;9.1161,8.7284,0;-1.299,-1.25,0;9.9843,11.7273,0;-3.0333,1.7463,0;14.3167,8.731,0;

Duplicates ChEBI177861

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177861.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177861.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177861.sdf

Formula	C₂₈H₂₈I₆N₄O₈
MW	1309.98
InChIKey	RXUVYYAWLAIABB-LTDMRSQZNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	74
Number_Heavy_Atoms	46
Number_Rings	2
Number_Bonds	75
Rotat_Bonds	21
Unbranched_Chain	8
Chiral_Centers	0
ONatoms	12
HB_Donor	6
HB_Acceptor	8
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	12
Lipinski_Violations	4
XLogP3	0
XLogP	8.29
logP	8.0556
PSA	191
MR	224.45
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-194.76614
PM7_Total_Energy_ev	-8264.90061
PM7_Electronic_Energy_ev	-90509.52536
PM7_Dipole_Debye	4.92983
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.955
PM7_LUMO_Energy_ev	-1.558
PM7_COSMO_Area_square_ang	581.62
PM7_COSMO_Volue_cubic_ang	913.09
PM7_Electron_Affinity_ev	1.558
PM7_Ionization_Energy_ev	8.955
PM7_Energy_Gap_ev	7.397
PM7_Global_Hardness_ev	3.6985
PM7_Global_Softness_ev	0.27037988373665
PM7_Chemical_Potential_ev	-5.2565
PM7_Electronigativity_ev	5.2565
PM7_Back_Donation_Energy_ev	-0.924625
PM7_Electrophilicity_ev	3.735405198053265
OPENEYE_Name	3-[[10-[3-carboxy-2,4,6-triiodo-5-(methylcarbamoyl)anilino]-10-oxo-decanoyl]amino]-2,4,6-triiodo-5-(methylcarbamoyl)benzoic acid
SMILES	c1(c(c(c(c(c1I)NC(=O)CCCCCCCCC(=O)Nc2c(c(c(c(c2I)C(=O)O)I)C(=O)NC)I)I)C(=O)O)I)C(=O)NC
Canonical_SMILES	CNC(=O)c1c(I)c(NC(=O)CCCCCCCCC(=O)Nc2c(I)c(C(=O)O)c(c(c2I)C(=O)NC)I)c(c(c1I)C(=O)O)I
InChI	1/C28H28I6N4O8/c1-35-25(41)13-17(29)15(27(43)44)21(33)23(19(13)31)37-11(39)9-7-5-3-4-6-8-10-12(40)38-24-20(32)14(26(42)36-2)18(30)16(22(24)34)28(45)46/h3-10H2,1-2H3,(H,35,41)(H,36,42)(H,37,39)(H,38,40)(H,43,44)(H,45,46)/f/h35-38,43,45H
InChI_3D	1S/C28H28I6N4O8/c1-35-25(41)13-17(29)15(27(43)44)21(33)23(19(13)31)37-11(39)9-7-5-3-4-6-8-10-12(40)38-24-20(32)14(26(42)36-2)18(30)16(22(24)34)28(45)46/h3-10H2,1-2H3,(H,35,41)(H,36,42)(H,37,39)(H,38,40)(H,43,44)(H,45,46)
AuxInfo	1/1/N:19,20,27,28,25,26,23,24,21,22,17,18,1,2,3,4,7,8,9,10,11,12,5,6,13,14,15,16,41,42,43,44,45,46,31,32,29,30,37,38,33,34,35,39,36,40/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28)(29,30)(31,32)(33,34)(35,36)(37,38)(39,40)(41,42)(43,44,45,46)/gE:(1,2)(3,4)(5,6)/F:19,20,27,28,25,26,23,24,21,22,17,18,1,2,3,4,7,8,9,10,11,12,5,6,13,14,15,16,41,42,43,44,45,46,31,32,29,30,37,38,33,34,39,35,40,36/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28)(29,30)(31,32)(33,34)(35,36)(37,38)(39,40)(41,42)(43,45)(44,46)/rA:74nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOOOIIIIIIHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;d1s3;d2s4;s1d5;s2d6;d3s5;d4s6;s1;s2;s3;s4;;;;;s17;s18;s21;s22;s23;s24;s25;s26s27;s5s17;s6s18;s13s19;s14s20;d13;d14;d15;d16;d17;d18;s15;s16;s7;s8;s9;s10;s11;s12;s19;s19;s19;s20;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s30;s31;s32;s39;s40;/rC:;11.2834,10.4773,0;-.8675,1.5027,0;12.1509,8.9746,0;.8675,1.5027,0;10.4159,8.9746,0;-.8675,.4975,0;12.1509,9.9798,0;.8675,.4975,0;10.4159,9.9798,0;0,2.0104,0;11.2834,8.4669,0;0,-1,0;11.2834,11.4773,0;-1.735,2.0001,0;13.0184,8.4771,0;1.7379,3.0001,0;9.5454,7.4771,0;-.866,-2.5,0;10.4173,12.9773,0;2.6054,3.4976,0;8.6779,6.9797,0;3.4729,3.995,0;7.8104,6.4822,0;4.3404,4.4925,0;6.9429,5.9848,0;5.2079,4.9899,0;6.0754,5.4874,0;1.735,2.0001,0;9.5484,8.4771,0;-.866,-1.5,0;10.4173,11.9773,0;.866,-1.5,0;12.1494,11.9773,0;-1.7379,3.0001,0;13.0213,7.4771,0;.8734,3.5027,0;10.41,6.9746,0;-2.5995,1.4976,0;13.8829,8.9797,0;-1.7328,-.0038,0;13.0162,10.481,0;1.7328,-.0038,0;9.5506,10.481,0;0,3.0104,0;11.2834,7.4669,0;-1.366,-2.5,0;-.366,-2.5,0;-.866,-3,0;9.9173,12.9773,0;10.9173,12.9773,0;10.4173,13.4773,0;2.3567,3.9313,0;2.8542,3.0638,0;8.9266,6.5459,0;8.4292,7.4134,0;3.2242,4.4288,0;3.7217,3.5613,0;8.0591,6.0485,0;7.5617,6.916,0;4.0917,4.9262,0;4.5892,4.0587,0;7.1916,5.551,0;6.6942,6.4185,0;4.9592,5.4237,0;5.4567,4.5562,0;6.3242,5.0536,0;5.8267,5.9211,0;2.1673,1.7489,0;9.1161,8.7284,0;-1.299,-1.25,0;9.9843,11.7273,0;-3.0333,1.7463,0;14.3167,8.731,0;
Duplicates	ChEBI177861
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177861.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177861.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000177750-0000177999/ChEBI177861.sdf