CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180711_p0 (96500)

Formula C₂₃H₂₅I₂NO₃

MW 617.26

InChIKey VXOKDLACQICQFA-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 29

Number_Rings 3

Number_Bonds 56

Rotat_Bonds 10

Unbranched_Chain 6

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 2

XLogP3 0

XLogP 7.27

logP 6.5948

PSA 51.47

MR 134.624

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -24.51316

PM7_Total_Energy_ev -4679.99163

PM7_Electronic_Energy_ev -39081.81969

PM7_Dipole_Debye 1.87439

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.779

PM7_LUMO_Energy_ev -0.973

PM7_COSMO_Area_square_ang 467.01

PM7_COSMO_Volue_cubic_ang 545.95

PM7_Electron_Affinity_ev 0.973

PM7_Ionization_Energy_ev 8.779

PM7_Energy_Gap_ev 7.806

PM7_Global_Hardness_ev 3.903

PM7_Global_Softness_ev 0.25621316935690497

PM7_Chemical_Potential_ev -4.876

PM7_Electronigativity_ev 4.876

PM7_Back_Donation_Energy_ev -0.97575

PM7_Electrophilicity_ev 3.0457822188060466

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

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

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

InChI 1/C23H25I2NO3/c1-3-5-9-20-21(16-8-6-7-10-19(16)29-20)22(27)15-13-17(24)23(18(25)14-15)28-12-11-26-4-2/h6-8,10,13-14,26H,3-5,9,11-12H2,1-2H3

InChI_3D 1S/C23H25I2NO3/c1-3-5-9-20-21(16-8-6-7-10-19(16)29-20)22(27)15-13-17(24)23(18(25)14-15)28-12-11-26-4-2/h6-8,10,13-14,26H,3-5,9,11-12H2,1-2H3

AuxInfo 1/0/N:16,17,19,21,20,1,2,3,18,4,22,23,5,6,8,7,12,13,10,14,9,15,11,28,29,24,25,27,26/E:(13,14)(17,18)(24,25)/rA:54nCCCCCCCCCCCCCCCCCCCCCCCNOOOIIHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d3;d5s6;s7;d4s7;;s5d11;d6s11;d9;s8s9;;;s14;s16;s18s19;s17;;s22;s21s22;d15;s10s14;s11s23;s12;s13;s1;s2;s3;s4;s5;s6;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;/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;-3.7253,-5.7938,0;4.2858,.5024,0;6.2858,.5025,0;5.2858,.5024,0;-3.0529,-5.0537,0;-1.4032,-4.5258,0;-.426,-4.738,0;-2.3804,-4.3135,0;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;-4.0954,-5.4576,0;-3.3552,-6.13,0;-4.0615,-6.1639,0;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;-2.6828,-5.3899,0;-3.4229,-4.7174,0;-1.2971,-4.0372,0;-1.5094,-5.0144,0;-.5321,-5.2266,0;-.3199,-4.2494,0;-2.5328,-3.8373,0;

Duplicates ChEBI180711_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180711_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180711_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180711_p0.sdf

Formula	C₂₃H₂₅I₂NO₃
MW	617.26
InChIKey	VXOKDLACQICQFA-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	29
Number_Rings	3
Number_Bonds	56
Rotat_Bonds	10
Unbranched_Chain	6
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	2
XLogP3	0
XLogP	7.27
logP	6.5948
PSA	51.47
MR	134.624
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-24.51316
PM7_Total_Energy_ev	-4679.99163
PM7_Electronic_Energy_ev	-39081.81969
PM7_Dipole_Debye	1.87439
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.779
PM7_LUMO_Energy_ev	-0.973
PM7_COSMO_Area_square_ang	467.01
PM7_COSMO_Volue_cubic_ang	545.95
PM7_Electron_Affinity_ev	0.973
PM7_Ionization_Energy_ev	8.779
PM7_Energy_Gap_ev	7.806
PM7_Global_Hardness_ev	3.903
PM7_Global_Softness_ev	0.25621316935690497
PM7_Chemical_Potential_ev	-4.876
PM7_Electronigativity_ev	4.876
PM7_Back_Donation_Energy_ev	-0.97575
PM7_Electrophilicity_ev	3.0457822188060466
OPENEYE_Name	(2-butylbenzofuran-3-yl)-[4-[2-(ethylamino)ethoxy]-3,5-diiodo-phenyl]methanone
SMILES	c1ccc2c(c1)c(c(o2)CCCC)C(=O)c3cc(c(c(c3)I)OCCNCC)I
Canonical_SMILES	CCCCc1oc2c(c1C(=O)c1cc(I)c(c(c1)I)OCCNCC)cccc2
InChI	1/C23H25I2NO3/c1-3-5-9-20-21(16-8-6-7-10-19(16)29-20)22(27)15-13-17(24)23(18(25)14-15)28-12-11-26-4-2/h6-8,10,13-14,26H,3-5,9,11-12H2,1-2H3
InChI_3D	1S/C23H25I2NO3/c1-3-5-9-20-21(16-8-6-7-10-19(16)29-20)22(27)15-13-17(24)23(18(25)14-15)28-12-11-26-4-2/h6-8,10,13-14,26H,3-5,9,11-12H2,1-2H3
AuxInfo	1/0/N:16,17,19,21,20,1,2,3,18,4,22,23,5,6,8,7,12,13,10,14,9,15,11,28,29,24,25,27,26/E:(13,14)(17,18)(24,25)/rA:54nCCCCCCCCCCCCCCCCCCCCCCCNOOOIIHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d3;d5s6;s7;d4s7;;s5d11;d6s11;d9;s8s9;;;s14;s16;s18s19;s17;;s22;s21s22;d15;s10s14;s11s23;s12;s13;s1;s2;s3;s4;s5;s6;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;/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;-3.7253,-5.7938,0;4.2858,.5024,0;6.2858,.5025,0;5.2858,.5024,0;-3.0529,-5.0537,0;-1.4032,-4.5258,0;-.426,-4.738,0;-2.3804,-4.3135,0;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;-4.0954,-5.4576,0;-3.3552,-6.13,0;-4.0615,-6.1639,0;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;-2.6828,-5.3899,0;-3.4229,-4.7174,0;-1.2971,-4.0372,0;-1.5094,-5.0144,0;-.5321,-5.2266,0;-.3199,-4.2494,0;-2.5328,-3.8373,0;
Duplicates	ChEBI180711_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180711_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180711_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180711_p0.sdf