CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105041_m2 (5247)

Formula C₂₆H₃₃I₂NO₇P

MW 756.33

InChIKey VOIJUEILEUCUJC-AIXVSFCANA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 70

Number_Heavy_Atoms 37

Number_Rings 3

Number_Bonds 72

Rotat_Bonds 16

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 2

XLogP3 0

XLogP 7.23

logP 6.5178

PSA 116.01

MR 160.69

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -125.87606

PM7_Total_Energy_ev -6509.82498

PM7_Electronic_Energy_ev -63103.38453

PM7_Dipole_Debye 21.84881

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.796

PM7_LUMO_Energy_ev -4.303

PM7_COSMO_Area_square_ang 529.51

PM7_COSMO_Volue_cubic_ang 698.79

PM7_Electron_Affinity_ev 4.303

PM7_Ionization_Energy_ev 10.796

PM7_Energy_Gap_ev 6.493

PM7_Global_Hardness_ev 3.2465

PM7_Global_Softness_ev 0.30802402587401817

PM7_Chemical_Potential_ev -7.5495

PM7_Electronigativity_ev 7.5495

PM7_Back_Donation_Energy_ev -0.811625

PM7_Electrophilicity_ev 8.77790701524719

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

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

Canonical_SMILES CCCCc1oc2c(c1C(=O)c1cc(I)c(c(c1)I)OCC[N+](COP(=O)(O)O)(CC)CC)cccc2

InChI 1/C26H32I2NO7P/c1-4-7-11-23-24(19-10-8-9-12-22(19)36-23)25(30)18-15-20(27)26(21(28)16-18)34-14-13-29(5-2,6-3)17-35-37(31,32)33/h8-10,12,15-16H,4-7,11,13-14,17H2,1-3H3,(H-,31,32,33)/p+1/fC26H33I2NO7P/h31-32H/q+1

InChI_3D 1S/C26H32I2NO7P/c1-4-7-11-23-24(19-10-8-9-12-22(19)36-23)25(30)18-15-20(27)26(21(28)16-18)34-14-13-29(5-2,6-3)17-35-37(31,32)33/h8-10,12,15-16H,4-7,11,13-14,17H2,1-3H3,(H-,31,32,33)/p+1

AuxInfo 1/1/N:16,17,18,20,22,23,21,1,2,3,19,4,24,25,5,6,26,8,7,12,13,10,14,9,15,11,36,37,27,28,29,31,32,33,34,30,35/E:(2,3)(5,6)(15,16)(20,21)(27,28)(31,32,33)/F:16,17,18,20,22,23,21,1,2,3,19,4,24,25,5,6,26,8,7,12,13,10,14,9,15,11,36,37,27,28,31,32,29,33,34,30,35/E:(2,3)(5,6)(15,16)(20,21)(27,28)(31,32)/CRV:29+1,32-1/rA:70nCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOOOOPIIHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d3;d5s6;s7;d4s7;;s5d11;d6s11;d9;s8s9;;;;s14;s16;s19s20;s17;s18;;s24;;s22s23s24s26;d15;;s10s14;;;s11s25;s26;d29s31s32s34;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;s26;s31;s32;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;.8533,-2.3575,0;2.1409,-3.5205,0;1.736,-.0012,0;1.8317,-2.564,0;2.6938,-.3125,0;1.736,1.0058,0;.49,-4.0542,0;.1808,-3.0977,0;1.4716,-4.2704,0;3.2858,.5023,0;3.0028,-1.2636,0;7.2858,.5025,0;-2.6895,-2.2031,0;-5.0685,-3.733,0;4.2858,.5024,0;6.2858,.5025,0;5.2858,.5024,0;-2.9018,-3.1803,0;-4.0912,-3.9453,0;-2.1368,-4.3698,0;-1.1596,-4.582,0;-3.3263,-5.1347,0;-3.114,-4.1575,0;3.9809,-1.4715,0;-3.9631,-8.0664,0;2.6938,1.3169,0;-2.7736,-7.3014,0;-4.728,-6.8769,0;-.1824,-4.7943,0;-3.5386,-6.1119,0;-3.7508,-7.0892,0;-.7967,-2.8869,0;1.7792,-5.2219,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;.6995,-1.8817,0;2.6301,-3.6237,0;7.2858,1.0025,0;7.2858,.0025,0;7.7858,.5026,0;-3.1781,-2.097,0;-2.2009,-2.3092,0;-2.5834,-1.7145,0;-5.1746,-4.2216,0;-4.9623,-3.2444,0;-5.5571,-3.6269,0;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;-3.3904,-3.0742,0;-2.4132,-3.2864,0;-3.9851,-3.4567,0;-4.1974,-4.4339,0;-2.243,-4.8584,0;-2.0307,-3.8812,0;-1.2657,-5.0707,0;-1.0535,-4.0934,0;-3.8149,-5.0286,0;-2.8377,-5.2409,0;-2.6212,-7.7776,0;-4.8804,-6.4007,0;

Duplicates CHEMBL105041_m2;CHEMBL1179931

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105041_m2.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105041_m2.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105041_m2.sdf

Formula	C₂₆H₃₃I₂NO₇P
MW	756.33
InChIKey	VOIJUEILEUCUJC-AIXVSFCANA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	70
Number_Heavy_Atoms	37
Number_Rings	3
Number_Bonds	72
Rotat_Bonds	16
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	2
XLogP3	0
XLogP	7.23
logP	6.5178
PSA	116.01
MR	160.69
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-125.87606
PM7_Total_Energy_ev	-6509.82498
PM7_Electronic_Energy_ev	-63103.38453
PM7_Dipole_Debye	21.84881
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.796
PM7_LUMO_Energy_ev	-4.303
PM7_COSMO_Area_square_ang	529.51
PM7_COSMO_Volue_cubic_ang	698.79
PM7_Electron_Affinity_ev	4.303
PM7_Ionization_Energy_ev	10.796
PM7_Energy_Gap_ev	6.493
PM7_Global_Hardness_ev	3.2465
PM7_Global_Softness_ev	0.30802402587401817
PM7_Chemical_Potential_ev	-7.5495
PM7_Electronigativity_ev	7.5495
PM7_Back_Donation_Energy_ev	-0.811625
PM7_Electrophilicity_ev	8.77790701524719
OPENEYE_Name	2-[4-(2-butylbenzofuran-3-carbonyl)-2,6-diiodo-phenoxy]ethyl-diethyl-(phosphonooxymethyl)ammonium
SMILES	c1ccc2c(c1)c(c(o2)CCCC)C(=O)c3cc(c(c(c3)I)OCC[N+](CC)(CC)COP(=O)(O)O)I
Canonical_SMILES	CCCCc1oc2c(c1C(=O)c1cc(I)c(c(c1)I)OCC[N+](COP(=O)(O)O)(CC)CC)cccc2
InChI	1/C26H32I2NO7P/c1-4-7-11-23-24(19-10-8-9-12-22(19)36-23)25(30)18-15-20(27)26(21(28)16-18)34-14-13-29(5-2,6-3)17-35-37(31,32)33/h8-10,12,15-16H,4-7,11,13-14,17H2,1-3H3,(H-,31,32,33)/p+1/fC26H33I2NO7P/h31-32H/q+1
InChI_3D	1S/C26H32I2NO7P/c1-4-7-11-23-24(19-10-8-9-12-22(19)36-23)25(30)18-15-20(27)26(21(28)16-18)34-14-13-29(5-2,6-3)17-35-37(31,32)33/h8-10,12,15-16H,4-7,11,13-14,17H2,1-3H3,(H-,31,32,33)/p+1
AuxInfo	1/1/N:16,17,18,20,22,23,21,1,2,3,19,4,24,25,5,6,26,8,7,12,13,10,14,9,15,11,36,37,27,28,29,31,32,33,34,30,35/E:(2,3)(5,6)(15,16)(20,21)(27,28)(31,32,33)/F:16,17,18,20,22,23,21,1,2,3,19,4,24,25,5,6,26,8,7,12,13,10,14,9,15,11,36,37,27,28,31,32,29,33,34,30,35/E:(2,3)(5,6)(15,16)(20,21)(27,28)(31,32)/CRV:29+1,32-1/rA:70nCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOOOOOPIIHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;d3;d5s6;s7;d4s7;;s5d11;d6s11;d9;s8s9;;;;s14;s16;s19s20;s17;s18;;s24;;s22s23s24s26;d15;;s10s14;;;s11s25;s26;d29s31s32s34;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;s26;s31;s32;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;.8533,-2.3575,0;2.1409,-3.5205,0;1.736,-.0012,0;1.8317,-2.564,0;2.6938,-.3125,0;1.736,1.0058,0;.49,-4.0542,0;.1808,-3.0977,0;1.4716,-4.2704,0;3.2858,.5023,0;3.0028,-1.2636,0;7.2858,.5025,0;-2.6895,-2.2031,0;-5.0685,-3.733,0;4.2858,.5024,0;6.2858,.5025,0;5.2858,.5024,0;-2.9018,-3.1803,0;-4.0912,-3.9453,0;-2.1368,-4.3698,0;-1.1596,-4.582,0;-3.3263,-5.1347,0;-3.114,-4.1575,0;3.9809,-1.4715,0;-3.9631,-8.0664,0;2.6938,1.3169,0;-2.7736,-7.3014,0;-4.728,-6.8769,0;-.1824,-4.7943,0;-3.5386,-6.1119,0;-3.7508,-7.0892,0;-.7967,-2.8869,0;1.7792,-5.2219,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;.6995,-1.8817,0;2.6301,-3.6237,0;7.2858,1.0025,0;7.2858,.0025,0;7.7858,.5026,0;-3.1781,-2.097,0;-2.2009,-2.3092,0;-2.5834,-1.7145,0;-5.1746,-4.2216,0;-4.9623,-3.2444,0;-5.5571,-3.6269,0;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;-3.3904,-3.0742,0;-2.4132,-3.2864,0;-3.9851,-3.4567,0;-4.1974,-4.4339,0;-2.243,-4.8584,0;-2.0307,-3.8812,0;-1.2657,-5.0707,0;-1.0535,-4.0934,0;-3.8149,-5.0286,0;-2.8377,-5.2409,0;-2.6212,-7.7776,0;-4.8804,-6.4007,0;
Duplicates	CHEMBL105041_m2;CHEMBL1179931
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105041_m2.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105041_m2.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105041_m2.sdf