CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106195_s0 (6507)

Formula C₂₇H₄₉INO₆P

MW 641.57

InChIKey ZSEKDUVBISKQAJ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 86

Number_Heavy_Atoms 36

Number_Rings 1

Number_Bonds 86

Rotat_Bonds 24

Unbranched_Chain 14

Chiral_Centers 1

ONatoms 7

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 7

Lipinski_Violations 2

XLogP3 0

XLogP 7.09

logP 6.6061

PSA 84.03

MR 156.805

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -296.68409

PM7_Total_Energy_ev -6336.3128

PM7_Electronic_Energy_ev -64143.26154

PM7_Dipole_Debye 17.25835

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.956

PM7_LUMO_Energy_ev -0.572

PM7_COSMO_Area_square_ang 580.72

PM7_COSMO_Volue_cubic_ang 731.42

PM7_Electron_Affinity_ev 0.572

PM7_Ionization_Energy_ev 7.956

PM7_Energy_Gap_ev 7.384

PM7_Global_Hardness_ev 3.692

PM7_Global_Softness_ev 0.27085590465872156

PM7_Chemical_Potential_ev -4.264

PM7_Electronigativity_ev 4.264

PM7_Back_Donation_Energy_ev -0.923

PM7_Electrophilicity_ev 2.4623098591549297

OPENEYE_Name [(2~{S})-3-[12-(3-iodophenyl)dodecoxy]-2-methoxy-propyl] 2-(trimethylammonio)ethyl phosphate

SMILES c1cc(cc(c1)I)CCCCCCCCCCCCOCC(COP(=O)([O-])OCC[N+](C)(C)C)OC

Canonical_SMILES CO[C@H](CO[P@@](=O)(OCC[N+](C)(C)C)O)COCCCCCCCCCCCCc1cccc(c1)I

InChI 1/C27H49INO6P/c1-29(2,3)19-21-34-36(30,31)35-24-27(32-4)23-33-20-14-12-10-8-6-5-7-9-11-13-16-25-17-15-18-26(28)22-25/h15,17-18,22,27H,5-14,16,19-21,23-24H2,1-4H3

InChI_3D 1S/C27H49INO6P/c1-29(2,3)19-21-34-36(30,31)35-24-27(32-4)23-33-20-14-12-10-8-6-5-7-9-11-13-16-25-17-15-18-26(28)22-25/h15,17-18,22,27H,5-14,16,19-21,23-24H2,1-4H3/p+1/t27-/m0/s1

AuxInfo 1/0/N:7,8,9,10,16,17,15,18,14,19,13,20,12,21,1,11,2,3,22,23,24,4,25,26,5,6,27,36,28,29,30,31,32,33,34,35/E:(1,2,3)(30,31)/CRV:29+1,30-1/rA:85cCCCCCCCCCCCCCCCCCCCCCCCCCCCN+O-OOOOOPIHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;;;;s5;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;;s21;s22;;;s25s26;s7s8s9s22;;;s10s27;s23s25;s24;s26;s29d30s33s34;s6;s1;s2;s3;s4;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;13.9366,-12.8516,0;15.3032,-12.4876,0;13.5726,-11.485,0;12.8445,-8.7519,0;1.7328,-.0038,0;2.5981,-.505,0;3.4634,-1.0063,0;4.3287,-1.5075,0;5.194,-2.0088,0;6.0593,-2.51,0;6.9246,-3.0113,0;7.7899,-3.5125,0;8.6552,-4.0138,0;9.5205,-4.5151,0;10.3858,-5.0163,0;14.9391,-11.121,0;11.2511,-5.5176,0;15.4404,-10.2557,0;12.9817,-6.5201,0;14.7123,-7.5226,0;13.847,-7.0213,0;14.4379,-11.9863,0;16.9441,-7.6598,0;17.3082,-9.0264,0;13.3457,-7.8866,0;12.1164,-6.0188,0;15.9416,-9.3904,0;15.5776,-8.0239,0;16.4429,-8.5251,0;0,3.0104,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;13.5039,-12.601,0;14.3692,-13.1022,0;13.686,-13.2843,0;15.0525,-12.9202,0;15.5538,-12.0549,0;15.7358,-12.7382,0;13.8232,-11.0524,0;13.3219,-11.9177,0;13.1399,-11.2344,0;12.4118,-8.5013,0;13.2771,-9.0026,0;12.5938,-9.1846,0;1.9834,.4289,0;1.4822,-.4364,0;2.8487,-.0724,0;2.3475,-.9377,0;3.714,-.5736,0;3.2128,-1.4389,0;4.5793,-1.0749,0;4.0781,-1.9402,0;5.4446,-1.5761,0;4.9434,-2.4414,0;6.3099,-2.0774,0;5.8087,-2.9427,0;7.1752,-2.5786,0;6.674,-3.4439,0;8.0405,-3.0799,0;7.5393,-3.9452,0;8.9058,-3.5812,0;8.4046,-4.4465,0;9.7711,-4.0824,0;9.2699,-4.9477,0;10.6364,-4.5837,0;10.1352,-5.449,0;14.5065,-10.8704,0;15.3718,-11.3716,0;11.5017,-5.0849,0;11.0005,-5.9502,0;15.873,-10.5063,0;15.0077,-10.0051,0;13.2323,-6.0874,0;12.7311,-6.9527,0;14.4617,-7.9552,0;14.9629,-7.0899,0;14.0976,-6.5887,0;

Duplicates CHEMBL106195_s0;CHEMBL107462_s0;CHEMBL317241_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106195_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106195_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106195_s0.sdf

Formula	C₂₇H₄₉INO₆P
MW	641.57
InChIKey	ZSEKDUVBISKQAJ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	86
Number_Heavy_Atoms	36
Number_Rings	1
Number_Bonds	86
Rotat_Bonds	24
Unbranched_Chain	14
Chiral_Centers	1
ONatoms	7
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	7
Lipinski_Violations	2
XLogP3	0
XLogP	7.09
logP	6.6061
PSA	84.03
MR	156.805
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-296.68409
PM7_Total_Energy_ev	-6336.3128
PM7_Electronic_Energy_ev	-64143.26154
PM7_Dipole_Debye	17.25835
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.956
PM7_LUMO_Energy_ev	-0.572
PM7_COSMO_Area_square_ang	580.72
PM7_COSMO_Volue_cubic_ang	731.42
PM7_Electron_Affinity_ev	0.572
PM7_Ionization_Energy_ev	7.956
PM7_Energy_Gap_ev	7.384
PM7_Global_Hardness_ev	3.692
PM7_Global_Softness_ev	0.27085590465872156
PM7_Chemical_Potential_ev	-4.264
PM7_Electronigativity_ev	4.264
PM7_Back_Donation_Energy_ev	-0.923
PM7_Electrophilicity_ev	2.4623098591549297
OPENEYE_Name	[(2~{S})-3-[12-(3-iodophenyl)dodecoxy]-2-methoxy-propyl] 2-(trimethylammonio)ethyl phosphate
SMILES	c1cc(cc(c1)I)CCCCCCCCCCCCOCC(COP(=O)([O-])OCC[N+](C)(C)C)OC
Canonical_SMILES	CO[C@H](CO[P@@](=O)(OCC[N+](C)(C)C)O)COCCCCCCCCCCCCc1cccc(c1)I
InChI	1/C27H49INO6P/c1-29(2,3)19-21-34-36(30,31)35-24-27(32-4)23-33-20-14-12-10-8-6-5-7-9-11-13-16-25-17-15-18-26(28)22-25/h15,17-18,22,27H,5-14,16,19-21,23-24H2,1-4H3
InChI_3D	1S/C27H49INO6P/c1-29(2,3)19-21-34-36(30,31)35-24-27(32-4)23-33-20-14-12-10-8-6-5-7-9-11-13-16-25-17-15-18-26(28)22-25/h15,17-18,22,27H,5-14,16,19-21,23-24H2,1-4H3/p+1/t27-/m0/s1
AuxInfo	1/0/N:7,8,9,10,16,17,15,18,14,19,13,20,12,21,1,11,2,3,22,23,24,4,25,26,5,6,27,36,28,29,30,31,32,33,34,35/E:(1,2,3)(30,31)/CRV:29+1,30-1/rA:85cCCCCCCCCCCCCCCCCCCCCCCCCCCCN+O-OOOOOPIHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;;;;s5;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;;s21;s22;;;s25s26;s7s8s9s22;;;s10s27;s23s25;s24;s26;s29d30s33s34;s6;s1;s2;s3;s4;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;13.9366,-12.8516,0;15.3032,-12.4876,0;13.5726,-11.485,0;12.8445,-8.7519,0;1.7328,-.0038,0;2.5981,-.505,0;3.4634,-1.0063,0;4.3287,-1.5075,0;5.194,-2.0088,0;6.0593,-2.51,0;6.9246,-3.0113,0;7.7899,-3.5125,0;8.6552,-4.0138,0;9.5205,-4.5151,0;10.3858,-5.0163,0;14.9391,-11.121,0;11.2511,-5.5176,0;15.4404,-10.2557,0;12.9817,-6.5201,0;14.7123,-7.5226,0;13.847,-7.0213,0;14.4379,-11.9863,0;16.9441,-7.6598,0;17.3082,-9.0264,0;13.3457,-7.8866,0;12.1164,-6.0188,0;15.9416,-9.3904,0;15.5776,-8.0239,0;16.4429,-8.5251,0;0,3.0104,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;13.5039,-12.601,0;14.3692,-13.1022,0;13.686,-13.2843,0;15.0525,-12.9202,0;15.5538,-12.0549,0;15.7358,-12.7382,0;13.8232,-11.0524,0;13.3219,-11.9177,0;13.1399,-11.2344,0;12.4118,-8.5013,0;13.2771,-9.0026,0;12.5938,-9.1846,0;1.9834,.4289,0;1.4822,-.4364,0;2.8487,-.0724,0;2.3475,-.9377,0;3.714,-.5736,0;3.2128,-1.4389,0;4.5793,-1.0749,0;4.0781,-1.9402,0;5.4446,-1.5761,0;4.9434,-2.4414,0;6.3099,-2.0774,0;5.8087,-2.9427,0;7.1752,-2.5786,0;6.674,-3.4439,0;8.0405,-3.0799,0;7.5393,-3.9452,0;8.9058,-3.5812,0;8.4046,-4.4465,0;9.7711,-4.0824,0;9.2699,-4.9477,0;10.6364,-4.5837,0;10.1352,-5.449,0;14.5065,-10.8704,0;15.3718,-11.3716,0;11.5017,-5.0849,0;11.0005,-5.9502,0;15.873,-10.5063,0;15.0077,-10.0051,0;13.2323,-6.0874,0;12.7311,-6.9527,0;14.4617,-7.9552,0;14.9629,-7.0899,0;14.0976,-6.5887,0;
Duplicates	CHEMBL106195_s0;CHEMBL107462_s0;CHEMBL317241_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106195_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106195_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106195_s0.sdf