CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185123_p0 (99784)

Formula C₂₁H₂₁I₂NO₁₀

MW 701.21

InChIKey YRBUOLMYUUYBEK-XYULLFFJNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 55

Number_Heavy_Atoms 34

Number_Rings 3

Number_Bonds 57

Rotat_Bonds 13

Unbranched_Chain 1

Chiral_Centers 6

ONatoms 11

HB_Donor 6

HB_Acceptor 7

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 11

Lipinski_Violations 3

XLogP3 0

XLogP -0.54

logP 1.6138

PSA 189

MR 132.206

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -330.61257

PM7_Total_Energy_ev -6447.5665

PM7_Electronic_Energy_ev -58648.82881

PM7_Dipole_Debye 5.07514

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.577

PM7_LUMO_Energy_ev -0.872

PM7_COSMO_Area_square_ang 422.09

PM7_COSMO_Volue_cubic_ang 585.97

PM7_Electron_Affinity_ev 0.872

PM7_Ionization_Energy_ev 8.577

PM7_Energy_Gap_ev 7.705

PM7_Global_Hardness_ev 3.8525

PM7_Global_Softness_ev 0.25957170668397145

PM7_Chemical_Potential_ev -4.7245

PM7_Electronigativity_ev 4.7245

PM7_Back_Donation_Energy_ev -0.963125

PM7_Electrophilicity_ev 2.8969370863075925

OPENEYE_Name (2~{S},3~{R},4~{S},5~{S},6~{S})-6-[4-[4-[(2~{R})-2-amino-2-carboxy-ethyl]phenoxy]-2,6-diiodo-phenoxy]-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid

SMILES c1cc(ccc1CC(C(=O)O)N)Oc2cc(c(c(c2)I)OC3C(C(C(C(O3)C(=O)O)O)O)O)I

Canonical_SMILES N[C@@H](C(=O)O)Cc1ccc(cc1)Oc1cc(I)c(c(c1)I)O[C@@H]1O[C@H](C(=O)O)[C@@H]([C@@H]([C@@H]1O)O)O

InChI 1/C21H21I2NO10/c22-11-6-10(32-9-3-1-8(2-4-9)5-13(24)19(28)29)7-12(23)17(11)33-21-16(27)14(25)15(26)18(34-21)20(30)31/h1-4,6-7,13-16,18,21,25-27H,5,24H2,(H,28,29)(H,30,31)/f/h28,30H

InChI_3D 1S/C21H21I2NO10/c22-11-6-10(32-9-3-1-8(2-4-9)5-13(24)19(28)29)7-12(23)17(11)33-21-16(27)14(25)15(26)18(34-21)20(30)31/h1-4,6-7,13-16,18,21,25-27H,5,24H2,(H,28,29)(H,30,31)/t13-,14+,15-,16+,18+,21-/m1/s1

AuxInfo 1/1/N:1,2,3,4,20,5,6,7,8,9,11,12,21,17,16,18,10,15,14,13,19,33,34,22,29,28,30,24,27,23,26,31,32,25/E:(1,2)(3,4)(6,7)(11,12)(22,23)(28,29)(30,31)/F:1,2,3,4,20,5,6,7,8,9,11,12,21,17,16,18,10,15,14,13,19,33,34,22,29,28,30,27,24,26,23,31,32,25/E:(1,2)(3,4)(6,7)(11,12)(22,23)/rA:55cCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOIIHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;s3d4;d5s6;;s5d10;d6s10;;;s13;s15;s16;s17;s18;s7;s14s20;s21;d13;d14;s15s19;s13;s14;s16;s17;s18;s8s9;s10s19;s11;s12;s1;s2;s3;s4;s5;s6;s15;s16;s17;s18;s19;s20;s20;s21;s22;s22;s26;s27;s28;s29;s30;/rC:6.3691,1.3557,0;7.6977,2.4716,0;5.7226,2.1255,0;7.0512,3.2413,0;3.7882,4.4286,0;4.0878,2.7196,0;7.3533,1.5327,0;6.0604,3.0722,0;4.4325,3.6638,0;2.458,3.3146,0;2.8027,4.2588,0;3.0988,2.5402,0;-1.2132,2.441,0;9.2828,-.7645,0;-.8675,1.5027,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;7.9965,.767,0;8.6396,.0012,0;7.8739,-.6419,0;-.5734,3.2096,0;8.9412,-1.7044,0;0,2.0104,0;-2.1987,2.6108,0;10.2675,-.5904,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;1.8525,.6702,0;5.4172,3.8379,0;1.4725,3.1448,0;2.1618,5.0264,0;2.7558,1.6008,0;6.199,.8856,0;8.1902,2.5579,0;5.2305,2.037,0;7.2233,3.7107,0;3.9597,4.8983,0;4.4099,2.3372,0;-1.3597,1.4149,0;-1.36,.5838,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;8.3794,1.0885,0;7.6136,.4454,0;9.0225,.3228,0;7.961,-1.1343,0;7.404,-.4711,0;-2.3716,3.08,0;10.5891,-.9733,0;-1.9551,-1.2359,0;.9521,-1.8113,0;2.1735,.2869,0;

Duplicates ChEBI185123_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185123_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185123_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185123_p0.sdf

Formula	C₂₁H₂₁I₂NO₁₀
MW	701.21
InChIKey	YRBUOLMYUUYBEK-XYULLFFJNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	55
Number_Heavy_Atoms	34
Number_Rings	3
Number_Bonds	57
Rotat_Bonds	13
Unbranched_Chain	1
Chiral_Centers	6
ONatoms	11
HB_Donor	6
HB_Acceptor	7
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	11
Lipinski_Violations	3
XLogP3	0
XLogP	-0.54
logP	1.6138
PSA	189
MR	132.206
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-330.61257
PM7_Total_Energy_ev	-6447.5665
PM7_Electronic_Energy_ev	-58648.82881
PM7_Dipole_Debye	5.07514
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.577
PM7_LUMO_Energy_ev	-0.872
PM7_COSMO_Area_square_ang	422.09
PM7_COSMO_Volue_cubic_ang	585.97
PM7_Electron_Affinity_ev	0.872
PM7_Ionization_Energy_ev	8.577
PM7_Energy_Gap_ev	7.705
PM7_Global_Hardness_ev	3.8525
PM7_Global_Softness_ev	0.25957170668397145
PM7_Chemical_Potential_ev	-4.7245
PM7_Electronigativity_ev	4.7245
PM7_Back_Donation_Energy_ev	-0.963125
PM7_Electrophilicity_ev	2.8969370863075925
OPENEYE_Name	(2~{S},3~{R},4~{S},5~{S},6~{S})-6-[4-[4-[(2~{R})-2-amino-2-carboxy-ethyl]phenoxy]-2,6-diiodo-phenoxy]-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid
SMILES	c1cc(ccc1CC(C(=O)O)N)Oc2cc(c(c(c2)I)OC3C(C(C(C(O3)C(=O)O)O)O)O)I
Canonical_SMILES	N[C@@H](C(=O)O)Cc1ccc(cc1)Oc1cc(I)c(c(c1)I)O[C@@H]1O[C@H](C(=O)O)[C@@H]([C@@H]([C@@H]1O)O)O
InChI	1/C21H21I2NO10/c22-11-6-10(32-9-3-1-8(2-4-9)5-13(24)19(28)29)7-12(23)17(11)33-21-16(27)14(25)15(26)18(34-21)20(30)31/h1-4,6-7,13-16,18,21,25-27H,5,24H2,(H,28,29)(H,30,31)/f/h28,30H
InChI_3D	1S/C21H21I2NO10/c22-11-6-10(32-9-3-1-8(2-4-9)5-13(24)19(28)29)7-12(23)17(11)33-21-16(27)14(25)15(26)18(34-21)20(30)31/h1-4,6-7,13-16,18,21,25-27H,5,24H2,(H,28,29)(H,30,31)/t13-,14+,15-,16+,18+,21-/m1/s1
AuxInfo	1/1/N:1,2,3,4,20,5,6,7,8,9,11,12,21,17,16,18,10,15,14,13,19,33,34,22,29,28,30,24,27,23,26,31,32,25/E:(1,2)(3,4)(6,7)(11,12)(22,23)(28,29)(30,31)/F:1,2,3,4,20,5,6,7,8,9,11,12,21,17,16,18,10,15,14,13,19,33,34,22,29,28,30,27,24,26,23,31,32,25/E:(1,2)(3,4)(6,7)(11,12)(22,23)/rA:55cCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOOIIHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;s1d2;s3d4;d5s6;;s5d10;d6s10;;;s13;s15;s16;s17;s18;s7;s14s20;s21;d13;d14;s15s19;s13;s14;s16;s17;s18;s8s9;s10s19;s11;s12;s1;s2;s3;s4;s5;s6;s15;s16;s17;s18;s19;s20;s20;s21;s22;s22;s26;s27;s28;s29;s30;/rC:6.3691,1.3557,0;7.6977,2.4716,0;5.7226,2.1255,0;7.0512,3.2413,0;3.7882,4.4286,0;4.0878,2.7196,0;7.3533,1.5327,0;6.0604,3.0722,0;4.4325,3.6638,0;2.458,3.3146,0;2.8027,4.2588,0;3.0988,2.5402,0;-1.2132,2.441,0;9.2828,-.7645,0;-.8675,1.5027,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;7.9965,.767,0;8.6396,.0012,0;7.8739,-.6419,0;-.5734,3.2096,0;8.9412,-1.7044,0;0,2.0104,0;-2.1987,2.6108,0;10.2675,-.5904,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;1.8525,.6702,0;5.4172,3.8379,0;1.4725,3.1448,0;2.1618,5.0264,0;2.7558,1.6008,0;6.199,.8856,0;8.1902,2.5579,0;5.2305,2.037,0;7.2233,3.7107,0;3.9597,4.8983,0;4.4099,2.3372,0;-1.3597,1.4149,0;-1.36,.5838,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;8.3794,1.0885,0;7.6136,.4454,0;9.0225,.3228,0;7.961,-1.1343,0;7.404,-.4711,0;-2.3716,3.08,0;10.5891,-.9733,0;-1.9551,-1.2359,0;.9521,-1.8113,0;2.1735,.2869,0;
Duplicates	ChEBI185123_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185123_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185123_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185123_p0.sdf