CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI2663_p7 (741)

Formula C₂₅H₃₀I₂NO₃

MW 646.33

InChIKey IYIKLHRQXLHMJQ-PHZACRQPNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 61

Number_Heavy_Atoms 31

Number_Rings 3

Number_Bonds 63

Rotat_Bonds 11

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 2

XLogP3 0

XLogP 8.06

logP 5.5191

PSA 43.88

MR 145.59

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 111.95668

PM7_Total_Energy_ev -4986.8406

PM7_Electronic_Energy_ev -44192.60488

PM7_Dipole_Debye 24.43967

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.831

PM7_LUMO_Energy_ev -4.054

PM7_COSMO_Area_square_ang 498.78

PM7_COSMO_Volue_cubic_ang 589.7

PM7_Electron_Affinity_ev 4.054

PM7_Ionization_Energy_ev 10.831

PM7_Energy_Gap_ev 6.777

PM7_Global_Hardness_ev 3.3885

PM7_Global_Softness_ev 0.29511583296443855

PM7_Chemical_Potential_ev -7.4425

PM7_Electronigativity_ev 7.4425

PM7_Back_Donation_Energy_ev -0.847125

PM7_Electrophilicity_ev 8.17335196252029

OPENEYE_Name 2-[4-(2-butylbenzofuran-3-carbonyl)-2,6-diiodo-phenoxy]ethyl-diethyl-ammonium

SMILES c1ccc2c(c1)c(c(o2)CCCC)C(=O)c3cc(c(c(c3)I)OCC[NH+](CC)CC)I

Canonical_SMILES CCCCc1oc2c(c1C(=O)c1cc(I)c(c(c1)I)OCC[NH+](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/p+1/fC25H30I2NO3/h28H/q+1

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/p+1

AuxInfo 1/1/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)/F:m/E:m/rA:61nCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOIIHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s26;/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;-.4393,-8.4171,0;2.0751,-9.7124,0;4.2858,.5024,0;6.2858,.5025,0;5.2858,.5024,0;.5131,-8.1123,0;1.7703,-8.76,0;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;-.2869,-8.8933,0;-.5917,-7.9409,0;-.9155,-8.5695,0;1.5989,-9.8648,0;2.5513,-9.56,0;2.2275,-10.1886,0;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;.6655,-8.5885,0;.3607,-7.6361,0;2.2465,-8.6076,0;1.2941,-8.9124,0;.6846,-7.0075,0;1.637,-6.7027,0;.3798,-6.0551,0;1.3322,-5.7503,0;1.9418,-7.6552,0;

Duplicates ChEBI2663_p7;ChEBI2664_m2_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2663_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2663_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2663_p7.sdf

Formula	C₂₅H₃₀I₂NO₃
MW	646.33
InChIKey	IYIKLHRQXLHMJQ-PHZACRQPNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	61
Number_Heavy_Atoms	31
Number_Rings	3
Number_Bonds	63
Rotat_Bonds	11
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	2
XLogP3	0
XLogP	8.06
logP	5.5191
PSA	43.88
MR	145.59
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	111.95668
PM7_Total_Energy_ev	-4986.8406
PM7_Electronic_Energy_ev	-44192.60488
PM7_Dipole_Debye	24.43967
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.831
PM7_LUMO_Energy_ev	-4.054
PM7_COSMO_Area_square_ang	498.78
PM7_COSMO_Volue_cubic_ang	589.7
PM7_Electron_Affinity_ev	4.054
PM7_Ionization_Energy_ev	10.831
PM7_Energy_Gap_ev	6.777
PM7_Global_Hardness_ev	3.3885
PM7_Global_Softness_ev	0.29511583296443855
PM7_Chemical_Potential_ev	-7.4425
PM7_Electronigativity_ev	7.4425
PM7_Back_Donation_Energy_ev	-0.847125
PM7_Electrophilicity_ev	8.17335196252029
OPENEYE_Name	2-[4-(2-butylbenzofuran-3-carbonyl)-2,6-diiodo-phenoxy]ethyl-diethyl-ammonium
SMILES	c1ccc2c(c1)c(c(o2)CCCC)C(=O)c3cc(c(c(c3)I)OCC[NH+](CC)CC)I
Canonical_SMILES	CCCCc1oc2c(c1C(=O)c1cc(I)c(c(c1)I)OCC[NH+](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/p+1/fC25H30I2NO3/h28H/q+1
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/p+1
AuxInfo	1/1/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)/F:m/E:m/rA:61nCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOIIHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s26;/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;-.4393,-8.4171,0;2.0751,-9.7124,0;4.2858,.5024,0;6.2858,.5025,0;5.2858,.5024,0;.5131,-8.1123,0;1.7703,-8.76,0;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;-.2869,-8.8933,0;-.5917,-7.9409,0;-.9155,-8.5695,0;1.5989,-9.8648,0;2.5513,-9.56,0;2.2275,-10.1886,0;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;.6655,-8.5885,0;.3607,-7.6361,0;2.2465,-8.6076,0;1.2941,-8.9124,0;.6846,-7.0075,0;1.637,-6.7027,0;.3798,-6.0551,0;1.3322,-5.7503,0;1.9418,-7.6552,0;
Duplicates	ChEBI2663_p7;ChEBI2664_m2_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2663_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2663_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2663_p7.sdf