CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01118_p0 (1308)

Formula C₂₅H₂₉I₂NO₃

MW 645.32

InChIKey IYIKLHRQXLHMJQ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 31

Number_Rings 3

Number_Bonds 62

Rotat_Bonds 11

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 2

XLogP3 0

XLogP 8.06

logP 6.9362

PSA 42.68

MR 144.333

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -31.76699

PM7_Total_Energy_ev -4979.75207

PM7_Electronic_Energy_ev -43821.63382

PM7_Dipole_Debye 2.13668

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.755

PM7_LUMO_Energy_ev -0.948

PM7_COSMO_Area_square_ang 495.01

PM7_COSMO_Volue_cubic_ang 585.38

PM7_Electron_Affinity_ev 0.948

PM7_Ionization_Energy_ev 8.755

PM7_Energy_Gap_ev 7.807

PM7_Global_Hardness_ev 3.9035

PM7_Global_Softness_ev 0.2561803509670808

PM7_Chemical_Potential_ev -4.8515

PM7_Electronigativity_ev 4.8515

PM7_Back_Donation_Energy_ev -0.975875

PM7_Electrophilicity_ev 3.0148651530677597

OPENEYE_Name (2-butylbenzofuran-3-yl)-[4-[2-(diethylamino)ethoxy]-3,5-diiodo-phenyl]methanone

SMILES c1ccc2c(c1)c(c(o2)CCCC)C(=O)c3cc(c(c(c3)I)OCCN(CC)CC)I

Canonical_SMILES CCCCc1oc2c(c1C(=O)c1cc(I)c(c(c1)I)OCCN(CC)CC)cccc2

InChI 1/C25H29I2NO3/c1-4-7-11-22-23(18-10-8-9-12-21(18)31-22)24(29)17-15-19(26)25(20(27)16-17)30-14-13-28(5-2)6-3/h8-10,12,15-16H,4-7,11,13-14H2,1-3H3

InChI_3D 1S/C25H29I2NO3/c1-4-7-11-22-23(18-10-8-9-12-21(18)31-22)24(29)17-15-19(26)25(20(27)16-17)30-14-13-28(5-2)6-3/h8-10,12,15-16H,4-7,11,13-14H2,1-3H3

AuxInfo 1/0/N:16,17,18,20,22,23,21,1,2,3,19,4,24,25,5,6,8,7,12,13,10,14,9,15,11,30,31,26,27,29,28/E:(2,3)(5,6)(15,16)(19,20)(26,27)/rA:60nCCCCCCCCCCCCCCCCCCCCCCCCCNOOOIIHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d3;d5s6;s7;d4s7;;s5d11;d6s11;d9;s8s9;;;;s14;s16;s19s20;s17;s18;;s24;s22s23s24;d15;s10s14;s11s25;s12;s13;s1;s2;s3;s4;s5;s6;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;1.5869,-2.5134,0;2.8745,-3.6765,0;1.736,-.0012,0;2.5653,-2.72,0;2.6938,-.3125,0;1.736,1.0058,0;1.2236,-4.2101,0;.9144,-3.2537,0;2.2052,-4.4264,0;3.2858,.5023,0;3.2345,-1.9769,0;7.2858,.5025,0;3.42,-8.2321,0;.1207,-9.2879,0;4.2858,.5024,0;6.2858,.5025,0;5.2858,.5024,0;2.4428,-8.0198,0;.7931,-8.5477,0;1.1608,-6.8551,0;.856,-5.9027,0;1.4655,-7.8076,0;4.2126,-2.1848,0;2.6938,1.3169,0;.5512,-4.9503,0;-.0631,-3.0429,0;2.5128,-5.3779,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;1.4331,-2.0377,0;3.3637,-3.7797,0;7.2858,1.0025,0;7.2858,.0025,0;7.7858,.5026,0;3.5261,-7.7435,0;3.3138,-8.7207,0;3.9086,-8.3382,0;.4908,-9.6241,0;-.2494,-8.9517,0;-.2155,-9.6579,0;4.2858,1.0024,0;4.2858,.0024,0;6.2858,.0025,0;6.2858,1.0025,0;5.2858,1.0024,0;5.2858,.0024,0;2.3366,-8.5084,0;2.5489,-7.5312,0;.423,-8.2115,0;1.1632,-8.8839,0;.6846,-7.0075,0;1.637,-6.7027,0;.3798,-6.0551,0;1.3322,-5.7503,0;

Duplicates DB01118_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01118_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01118_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01118_p0.sdf

Formula	C₂₅H₂₉I₂NO₃
MW	645.32
InChIKey	IYIKLHRQXLHMJQ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	31
Number_Rings	3
Number_Bonds	62
Rotat_Bonds	11
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	2
XLogP3	0
XLogP	8.06
logP	6.9362
PSA	42.68
MR	144.333
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-31.76699
PM7_Total_Energy_ev	-4979.75207
PM7_Electronic_Energy_ev	-43821.63382
PM7_Dipole_Debye	2.13668
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.755
PM7_LUMO_Energy_ev	-0.948
PM7_COSMO_Area_square_ang	495.01
PM7_COSMO_Volue_cubic_ang	585.38
PM7_Electron_Affinity_ev	0.948
PM7_Ionization_Energy_ev	8.755
PM7_Energy_Gap_ev	7.807
PM7_Global_Hardness_ev	3.9035
PM7_Global_Softness_ev	0.2561803509670808
PM7_Chemical_Potential_ev	-4.8515
PM7_Electronigativity_ev	4.8515
PM7_Back_Donation_Energy_ev	-0.975875
PM7_Electrophilicity_ev	3.0148651530677597
OPENEYE_Name	(2-butylbenzofuran-3-yl)-[4-[2-(diethylamino)ethoxy]-3,5-diiodo-phenyl]methanone
SMILES	c1ccc2c(c1)c(c(o2)CCCC)C(=O)c3cc(c(c(c3)I)OCCN(CC)CC)I
Canonical_SMILES	CCCCc1oc2c(c1C(=O)c1cc(I)c(c(c1)I)OCCN(CC)CC)cccc2
InChI	1/C25H29I2NO3/c1-4-7-11-22-23(18-10-8-9-12-21(18)31-22)24(29)17-15-19(26)25(20(27)16-17)30-14-13-28(5-2)6-3/h8-10,12,15-16H,4-7,11,13-14H2,1-3H3
InChI_3D	1S/C25H29I2NO3/c1-4-7-11-22-23(18-10-8-9-12-21(18)31-22)24(29)17-15-19(26)25(20(27)16-17)30-14-13-28(5-2)6-3/h8-10,12,15-16H,4-7,11,13-14H2,1-3H3
AuxInfo	1/0/N:16,17,18,20,22,23,21,1,2,3,19,4,24,25,5,6,8,7,12,13,10,14,9,15,11,30,31,26,27,29,28/E:(2,3)(5,6)(15,16)(19,20)(26,27)/rA:60nCCCCCCCCCCCCCCCCCCCCCCCCCNOOOIIHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d3;d5s6;s7;d4s7;;s5d11;d6s11;d9;s8s9;;;;s14;s16;s19s20;s17;s18;;s24;s22s23s24;d15;s10s14;s11s25;s12;s13;s1;s2;s3;s4;s5;s6;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;1.5869,-2.5134,0;2.8745,-3.6765,0;1.736,-.0012,0;2.5653,-2.72,0;2.6938,-.3125,0;1.736,1.0058,0;1.2236,-4.2101,0;.9144,-3.2537,0;2.2052,-4.4264,0;3.2858,.5023,0;3.2345,-1.9769,0;7.2858,.5025,0;3.42,-8.2321,0;.1207,-9.2879,0;4.2858,.5024,0;6.2858,.5025,0;5.2858,.5024,0;2.4428,-8.0198,0;.7931,-8.5477,0;1.1608,-6.8551,0;.856,-5.9027,0;1.4655,-7.8076,0;4.2126,-2.1848,0;2.6938,1.3169,0;.5512,-4.9503,0;-.0631,-3.0429,0;2.5128,-5.3779,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;1.4331,-2.0377,0;3.3637,-3.7797,0;7.2858,1.0025,0;7.2858,.0025,0;7.7858,.5026,0;3.5261,-7.7435,0;3.3138,-8.7207,0;3.9086,-8.3382,0;.4908,-9.6241,0;-.2494,-8.9517,0;-.2155,-9.6579,0;4.2858,1.0024,0;4.2858,.0024,0;6.2858,.0025,0;6.2858,1.0025,0;5.2858,1.0024,0;5.2858,.0024,0;2.3366,-8.5084,0;2.5489,-7.5312,0;.423,-8.2115,0;1.1632,-8.8839,0;.6846,-7.0075,0;1.637,-6.7027,0;.3798,-6.0551,0;1.3322,-5.7503,0;
Duplicates	DB01118_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01118_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01118_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001000-0000001249/DB01118_p0.sdf