CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180711_p7 (96501)

Formula C₂₃H₂₆I₂NO₃

MW 618.27

InChIKey VXOKDLACQICQFA-MZRGHXMWNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 55

Number_Heavy_Atoms 29

Number_Rings 3

Number_Bonds 57

Rotat_Bonds 10

Unbranched_Chain 6

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 2

XLogP3 0

XLogP 7.27

logP 5.1777

PSA 56.05

MR 135.882

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 121.99087

PM7_Total_Energy_ev -4686.96322

PM7_Electronic_Energy_ev -39418.74565

PM7_Dipole_Debye 25.27229

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.86

PM7_LUMO_Energy_ev -4.173

PM7_COSMO_Area_square_ang 472.59

PM7_COSMO_Volue_cubic_ang 549.53

PM7_Electron_Affinity_ev 4.173

PM7_Ionization_Energy_ev 10.86

PM7_Energy_Gap_ev 6.687

PM7_Global_Hardness_ev 3.3435

PM7_Global_Softness_ev 0.2990877822640945

PM7_Chemical_Potential_ev -7.5165

PM7_Electronigativity_ev 7.5165

PM7_Back_Donation_Energy_ev -0.835875

PM7_Electrophilicity_ev 8.448896702557201

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

SMILES c1ccc2c(c1)c(c(o2)CCCC)C(=O)c3cc(c(c(c3)I)OCC[NH2+]CC)I

Canonical_SMILES CCCCc1oc2c(c1C(=O)c1cc(I)c(c(c1)I)OCC[NH2+]CC)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/p+1/fC23H26I2NO3/h26H/q+1

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/p+1

AuxInfo 1/1/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)/F:m/E:m/rA:55nCCCCCCCCCCCCCCCCCCCCCCCN+OOOIIHHHHHHHHHHHHHHHHHHHHHHHHHH/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;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;2.0751,-9.7124,0;4.2858,.5024,0;6.2858,.5025,0;5.2858,.5024,0;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;2.5513,-9.56,0;1.5989,-9.8648,0;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;1.2941,-8.9124,0;2.2465,-8.6076,0;1.637,-6.7027,0;.6846,-7.0075,0;.3798,-6.0551,0;1.3322,-5.7503,0;.9893,-7.9599,0;1.9418,-7.6552,0;

Duplicates ChEBI180711_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180711_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180711_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180711_p7.sdf

Formula	C₂₃H₂₆I₂NO₃
MW	618.27
InChIKey	VXOKDLACQICQFA-MZRGHXMWNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	55
Number_Heavy_Atoms	29
Number_Rings	3
Number_Bonds	57
Rotat_Bonds	10
Unbranched_Chain	6
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	2
XLogP3	0
XLogP	7.27
logP	5.1777
PSA	56.05
MR	135.882
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	121.99087
PM7_Total_Energy_ev	-4686.96322
PM7_Electronic_Energy_ev	-39418.74565
PM7_Dipole_Debye	25.27229
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.86
PM7_LUMO_Energy_ev	-4.173
PM7_COSMO_Area_square_ang	472.59
PM7_COSMO_Volue_cubic_ang	549.53
PM7_Electron_Affinity_ev	4.173
PM7_Ionization_Energy_ev	10.86
PM7_Energy_Gap_ev	6.687
PM7_Global_Hardness_ev	3.3435
PM7_Global_Softness_ev	0.2990877822640945
PM7_Chemical_Potential_ev	-7.5165
PM7_Electronigativity_ev	7.5165
PM7_Back_Donation_Energy_ev	-0.835875
PM7_Electrophilicity_ev	8.448896702557201
OPENEYE_Name	2-[4-(2-butylbenzofuran-3-carbonyl)-2,6-diiodo-phenoxy]ethyl-ethyl-ammonium
SMILES	c1ccc2c(c1)c(c(o2)CCCC)C(=O)c3cc(c(c(c3)I)OCC[NH2+]CC)I
Canonical_SMILES	CCCCc1oc2c(c1C(=O)c1cc(I)c(c(c1)I)OCC[NH2+]CC)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/p+1/fC23H26I2NO3/h26H/q+1
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/p+1
AuxInfo	1/1/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)/F:m/E:m/rA:55nCCCCCCCCCCCCCCCCCCCCCCCN+OOOIIHHHHHHHHHHHHHHHHHHHHHHHHHH/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;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;2.0751,-9.7124,0;4.2858,.5024,0;6.2858,.5025,0;5.2858,.5024,0;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;2.5513,-9.56,0;1.5989,-9.8648,0;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;1.2941,-8.9124,0;2.2465,-8.6076,0;1.637,-6.7027,0;.6846,-7.0075,0;.3798,-6.0551,0;1.3322,-5.7503,0;.9893,-7.9599,0;1.9418,-7.6552,0;
Duplicates	ChEBI180711_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180711_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180711_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180711_p7.sdf