CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01751 (1983)

Formula C₁₄H₈I₄O₄

MW 747.83

InChIKey PPJYSSNKSXAVDB-LILDFLRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 31

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 2

XLogP3 0

XLogP 6.07

logP 5.23

PSA 66.76

MR 117.394

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -39.41712

PM7_Total_Energy_ev -3901.10654

PM7_Electronic_Energy_ev -25444.64375

PM7_Dipole_Debye 5.27738

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.691

PM7_LUMO_Energy_ev -0.987

PM7_COSMO_Area_square_ang 376.72

PM7_COSMO_Volue_cubic_ang 441.93

PM7_Electron_Affinity_ev 0.987

PM7_Ionization_Energy_ev 8.691

PM7_Energy_Gap_ev 7.704

PM7_Global_Hardness_ev 3.852

PM7_Global_Softness_ev 0.25960539979231567

PM7_Chemical_Potential_ev -4.839

PM7_Electronigativity_ev 4.839

PM7_Back_Donation_Energy_ev -0.963

PM7_Electrophilicity_ev 3.03944976635514

OPENEYE_Name 2-[4-(4-hydroxy-3,5-diiodo-phenoxy)-3,5-diiodo-phenyl]acetic acid

SMILES c1c(cc(c(c1I)Oc2cc(c(c(c2)I)O)I)I)CC(=O)O

Canonical_SMILES OC(=O)Cc1cc(I)c(c(c1)I)Oc1cc(I)c(c(c1)I)O

InChI 1/C14H8I4O4/c15-8-4-7(5-9(16)13(8)21)22-14-10(17)1-6(2-11(14)18)3-12(19)20/h1-2,4-5,21H,3H2,(H,19,20)/f/h19H

InChI_3D 1S/C14H8I4O4/c15-8-4-7(5-9(16)13(8)21)22-14-10(17)1-6(2-11(14)18)3-12(19)20/h1-2,4-5,21H,3H2,(H,19,20)

AuxInfo 1/1/N:1,2,14,3,4,5,6,11,12,9,10,13,7,8,21,22,19,20,15,17,16,18/E:(1,2)(4,5)(8,9)(10,11)(15,16)(17,18)(19,20)/F:1,2,14,3,4,5,6,11,12,9,10,13,7,8,21,22,19,20,17,15,16,18/E:(1,2)(4,5)(8,9)(10,11)(15,16)(17,18)/rA:30nCCCCCCCCCCCCCCOOOOIIIIHHHHHHHH/rB:;;;d1s2;d3s4;;;s1d8;d2s8;s3d7;d4s7;;s5s13;d13;s7;s13;s6s8;s9;s10;s11;s12;s1;s2;s3;s4;s14;s14;s16;s17;/rC:;-.8675,1.5027,0;3.2465,.1206,0;4.1207,1.6194,0;-.8675,.4975,0;3.248,1.1207,0;4.9816,.1131,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;4.1088,-.3857,0;4.9919,1.1182,0;-2.5981,-.505,0;-1.7328,-.0038,0;-3.4648,-.0063,0;5.8439,-.3933,0;-2.5966,-1.505,0;1.735,2.0001,0;1.7328,-.0038,0;0,3.0104,0;4.103,-1.3857,0;5.8601,1.6144,0;0,-.5,0;-1.3012,1.7514,0;2.8123,-.1274,0;4.1214,2.1194,0;-1.4822,-.4364,0;-1.9834,.4289,0;6.2787,-.1465,0;-3.0293,-1.7556,0;

Duplicates DB01751

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01751.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01751.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01751.sdf

Formula	C₁₄H₈I₄O₄
MW	747.83
InChIKey	PPJYSSNKSXAVDB-LILDFLRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	31
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	2
XLogP3	0
XLogP	6.07
logP	5.23
PSA	66.76
MR	117.394
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-39.41712
PM7_Total_Energy_ev	-3901.10654
PM7_Electronic_Energy_ev	-25444.64375
PM7_Dipole_Debye	5.27738
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.691
PM7_LUMO_Energy_ev	-0.987
PM7_COSMO_Area_square_ang	376.72
PM7_COSMO_Volue_cubic_ang	441.93
PM7_Electron_Affinity_ev	0.987
PM7_Ionization_Energy_ev	8.691
PM7_Energy_Gap_ev	7.704
PM7_Global_Hardness_ev	3.852
PM7_Global_Softness_ev	0.25960539979231567
PM7_Chemical_Potential_ev	-4.839
PM7_Electronigativity_ev	4.839
PM7_Back_Donation_Energy_ev	-0.963
PM7_Electrophilicity_ev	3.03944976635514
OPENEYE_Name	2-[4-(4-hydroxy-3,5-diiodo-phenoxy)-3,5-diiodo-phenyl]acetic acid
SMILES	c1c(cc(c(c1I)Oc2cc(c(c(c2)I)O)I)I)CC(=O)O
Canonical_SMILES	OC(=O)Cc1cc(I)c(c(c1)I)Oc1cc(I)c(c(c1)I)O
InChI	1/C14H8I4O4/c15-8-4-7(5-9(16)13(8)21)22-14-10(17)1-6(2-11(14)18)3-12(19)20/h1-2,4-5,21H,3H2,(H,19,20)/f/h19H
InChI_3D	1S/C14H8I4O4/c15-8-4-7(5-9(16)13(8)21)22-14-10(17)1-6(2-11(14)18)3-12(19)20/h1-2,4-5,21H,3H2,(H,19,20)
AuxInfo	1/1/N:1,2,14,3,4,5,6,11,12,9,10,13,7,8,21,22,19,20,15,17,16,18/E:(1,2)(4,5)(8,9)(10,11)(15,16)(17,18)(19,20)/F:1,2,14,3,4,5,6,11,12,9,10,13,7,8,21,22,19,20,17,15,16,18/E:(1,2)(4,5)(8,9)(10,11)(15,16)(17,18)/rA:30nCCCCCCCCCCCCCCOOOOIIIIHHHHHHHH/rB:;;;d1s2;d3s4;;;s1d8;d2s8;s3d7;d4s7;;s5s13;d13;s7;s13;s6s8;s9;s10;s11;s12;s1;s2;s3;s4;s14;s14;s16;s17;/rC:;-.8675,1.5027,0;3.2465,.1206,0;4.1207,1.6194,0;-.8675,.4975,0;3.248,1.1207,0;4.9816,.1131,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;4.1088,-.3857,0;4.9919,1.1182,0;-2.5981,-.505,0;-1.7328,-.0038,0;-3.4648,-.0063,0;5.8439,-.3933,0;-2.5966,-1.505,0;1.735,2.0001,0;1.7328,-.0038,0;0,3.0104,0;4.103,-1.3857,0;5.8601,1.6144,0;0,-.5,0;-1.3012,1.7514,0;2.8123,-.1274,0;4.1214,2.1194,0;-1.4822,-.4364,0;-1.9834,.4289,0;6.2787,-.1465,0;-3.0293,-1.7556,0;
Duplicates	DB01751
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01751.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01751.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01751.sdf