CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196021_m1_s0_p7 (2538780)

Formula C₃₂H₈₀N₆O₆P₂

MW 706.97

InChIKey QXEIYVDZUAMLMO-BMWMOJLLNA-T

Entry_Date 2023-09-01

Net_Charge 6

Number_Atoms 126

Number_Heavy_Atoms 46

Number_Rings 0

Number_Bonds 125

Rotat_Bonds 37

Unbranched_Chain 10

Chiral_Centers 0

ONatoms 12

HB_Donor 6

HB_Acceptor 2

OpenEye_HB_Donors 14

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 12

Lipinski_Violations 3

XLogP3 0

XLogP 4.9

logP -0.3224

PSA 210.12

MR 201.773

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 934.6588

PM7_Total_Energy_ev -8196.09209

PM7_Electronic_Energy_ev -89994.97875

PM7_Dipole_Debye 26.86439

PM7_Point_Group C1

PM7_HOMO_Energy_ev -18.734

PM7_LUMO_Energy_ev 0

PM7_COSMO_Area_square_ang 831.36

PM7_COSMO_Volue_cubic_ang 966.39

PM7_Electron_Affinity_ev 0.309

PM7_Ionization_Energy_ev -6.964

PM7_Energy_Gap_ev 6.964

PM7_Global_Hardness_ev 3.482

PM7_Global_Softness_ev 0.2871912693854107

PM7_Chemical_Potential_ev -4.623

PM7_Electronigativity_ev 4.623

PM7_Back_Donation_Energy_ev -0.8705

PM7_Electrophilicity_ev 3.068944428489374

OPENEYE_Name bis(3-azaniumylpropyl)-[2-[8-[2-[bis(3-azaniumylpropyl)ammonio]ethyl-butoxy-phosphoryl]oxyoctoxy-butoxy-phosphoryl]ethyl]ammonium

SMILES CCCCOP(=O)(CC[NH+](CCC[NH3+])CCC[NH3+])OCCCCCCCCOP(=O)(CC[NH+](CCC[NH3+])CCC[NH3+])OCCCC

Canonical_SMILES CCCCO[P@](=O)(CC[NH+](CCC[NH3+])CCC[NH3+])OCCCCCCCCO[P@](=O)(CC[NH+](CCC[NH3+])CCC[NH3+])OCCCC

InChI 1/C32H74N6O6P2/c1-3-5-27-41-45(39,31-25-37(21-13-17-33)22-14-18-34)43-29-11-9-7-8-10-12-30-44-46(40,42-28-6-4-2)32-26-38(23-15-19-35)24-16-20-36/h3-36H2,1-2H3/p+6/fC32H80N6O6P2/h33-38H/q+6

InChI_3D 1S/C32H74N6O6P2/c1-3-5-27-41-45(39,31-25-37(21-13-17-33)22-14-18-34)43-29-11-9-7-8-10-12-30-44-46(40,42-28-6-4-2)32-26-38(23-15-19-35)24-16-20-36/h3-36H2,1-2H3/p+6/t45-,46+

AuxInfo 1/1/N:1,2,3,4,9,10,5,6,7,8,11,12,13,14,15,16,17,18,19,20,21,22,23,24,25,26,27,28,29,30,31,32,33,34,35,36,37,38,39,40,41,42,43,44,45,46/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14,15,16)(17,18,19,20)(21,22,23,24)(25,26)(27,28)(29,30)(31,32)(33,34,35,36)(37,38)(39,40)(41,42)(43,44)(45,46)/F:m/E:m/rA:126cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+N+N+N+N+N+OOOOOOPPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;;s5;s5;s6;s3;s4;s7;s8;;;;;s13;s14;s15;s16;s13;s14;s15;s16;;;s9;s10;s11;s12;s25;s26;s17;s18;s19;s20;s21s22s25;s23s24s26;;;s27;s28;s29;s30;s31d39s41s43;s32d40s42s44;s1;s1;s1;s2;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;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;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s33;s34;s35;s36;s37;s38;/rC:;10,11,0;1,0,0;9,11,0;5,5,0;5,6,0;5,4,0;5,7,0;2,0,0;8,11,0;5,3,0;5,8,0;3,-3,0;5,-5,0;7,14,0;5,16,0;2,-3,0;5,-6,0;8,14,0;5,17,0;4,-3,0;5,-4,0;6,14,0;5,15,0;5,-2,0;5,13,0;3,0,0;7,11,0;5,2,0;5,9,0;5,-1,0;5,12,0;1,-3,0;5,-7,0;9,14,0;5,18,0;5,-3,0;5,14,0;6,0,0;4,11,0;4,0,0;6,11,0;5,1,0;5,10,0;5,0,0;5,11,0;0,-.5,0;0,.5,0;-.5,0,0;10,10.5,0;10,11.5,0;10.5,11,0;1,.5,0;1,-.5,0;9,11.5,0;9,10.5,0;4.5,5,0;5.5,5,0;5.5,6,0;4.5,6,0;4.5,4,0;5.5,4,0;5.5,7,0;4.5,7,0;2,-.5,0;2,.5,0;8,11.5,0;8,10.5,0;4.5,3,0;5.5,3,0;5.5,8,0;4.5,8,0;3,-2.5,0;3,-3.5,0;4.5,-5,0;5.5,-5,0;7,14.5,0;7,13.5,0;4.5,16,0;5.5,16,0;2,-3.5,0;2,-2.5,0;5.5,-6,0;4.5,-6,0;8,13.5,0;8,14.5,0;5.5,17,0;4.5,17,0;4,-3.5,0;4,-2.5,0;4.5,-4,0;5.5,-4,0;6,14.5,0;6,13.5,0;4.5,15,0;5.5,15,0;4.5,-2,0;5.5,-2,0;5.5,13,0;4.5,13,0;3,-.5,0;3,.5,0;7,11.5,0;7,10.5,0;4.5,2,0;5.5,2,0;5.5,9,0;4.5,9,0;5.5,-1,0;4.5,-1,0;4.5,12,0;5.5,12,0;1,-3.5,0;1,-2.5,0;5.5,-7,0;4.5,-7,0;9,13.5,0;9,14.5,0;5.5,18,0;4.5,18,0;.5,-3,0;5,-7.5,0;9.5,14,0;5,18.5,0;5.5,-3,0;4.5,14,0;

Duplicates CHEMBL5196021_m1_s0_p7;CHEMBL5222153_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196021_m1_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196021_m1_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196021_m1_s0_p7.sdf

Formula	C₃₂H₈₀N₆O₆P₂
MW	706.97
InChIKey	QXEIYVDZUAMLMO-BMWMOJLLNA-T
Entry_Date	2023-09-01
Net_Charge	6
Number_Atoms	126
Number_Heavy_Atoms	46
Number_Rings	0
Number_Bonds	125
Rotat_Bonds	37
Unbranched_Chain	10
Chiral_Centers	0
ONatoms	12
HB_Donor	6
HB_Acceptor	2
OpenEye_HB_Donors	14
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	12
Lipinski_Violations	3
XLogP3	0
XLogP	4.9
logP	-0.3224
PSA	210.12
MR	201.773
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	934.6588
PM7_Total_Energy_ev	-8196.09209
PM7_Electronic_Energy_ev	-89994.97875
PM7_Dipole_Debye	26.86439
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-18.734
PM7_LUMO_Energy_ev	0
PM7_COSMO_Area_square_ang	831.36
PM7_COSMO_Volue_cubic_ang	966.39
PM7_Electron_Affinity_ev	0.309
PM7_Ionization_Energy_ev	-6.964
PM7_Energy_Gap_ev	6.964
PM7_Global_Hardness_ev	3.482
PM7_Global_Softness_ev	0.2871912693854107
PM7_Chemical_Potential_ev	-4.623
PM7_Electronigativity_ev	4.623
PM7_Back_Donation_Energy_ev	-0.8705
PM7_Electrophilicity_ev	3.068944428489374
OPENEYE_Name	bis(3-azaniumylpropyl)-[2-[8-[2-[bis(3-azaniumylpropyl)ammonio]ethyl-butoxy-phosphoryl]oxyoctoxy-butoxy-phosphoryl]ethyl]ammonium
SMILES	CCCCOP(=O)(CC[NH+](CCC[NH3+])CCC[NH3+])OCCCCCCCCOP(=O)(CC[NH+](CCC[NH3+])CCC[NH3+])OCCCC
Canonical_SMILES	CCCCO[P@](=O)(CC[NH+](CCC[NH3+])CCC[NH3+])OCCCCCCCCO[P@](=O)(CC[NH+](CCC[NH3+])CCC[NH3+])OCCCC
InChI	1/C32H74N6O6P2/c1-3-5-27-41-45(39,31-25-37(21-13-17-33)22-14-18-34)43-29-11-9-7-8-10-12-30-44-46(40,42-28-6-4-2)32-26-38(23-15-19-35)24-16-20-36/h3-36H2,1-2H3/p+6/fC32H80N6O6P2/h33-38H/q+6
InChI_3D	1S/C32H74N6O6P2/c1-3-5-27-41-45(39,31-25-37(21-13-17-33)22-14-18-34)43-29-11-9-7-8-10-12-30-44-46(40,42-28-6-4-2)32-26-38(23-15-19-35)24-16-20-36/h3-36H2,1-2H3/p+6/t45-,46+
AuxInfo	1/1/N:1,2,3,4,9,10,5,6,7,8,11,12,13,14,15,16,17,18,19,20,21,22,23,24,25,26,27,28,29,30,31,32,33,34,35,36,37,38,39,40,41,42,43,44,45,46/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14,15,16)(17,18,19,20)(21,22,23,24)(25,26)(27,28)(29,30)(31,32)(33,34,35,36)(37,38)(39,40)(41,42)(43,44)(45,46)/F:m/E:m/rA:126cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+N+N+N+N+N+OOOOOOPPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;;s5;s5;s6;s3;s4;s7;s8;;;;;s13;s14;s15;s16;s13;s14;s15;s16;;;s9;s10;s11;s12;s25;s26;s17;s18;s19;s20;s21s22s25;s23s24s26;;;s27;s28;s29;s30;s31d39s41s43;s32d40s42s44;s1;s1;s1;s2;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;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;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s33;s34;s35;s36;s37;s38;/rC:;10,11,0;1,0,0;9,11,0;5,5,0;5,6,0;5,4,0;5,7,0;2,0,0;8,11,0;5,3,0;5,8,0;3,-3,0;5,-5,0;7,14,0;5,16,0;2,-3,0;5,-6,0;8,14,0;5,17,0;4,-3,0;5,-4,0;6,14,0;5,15,0;5,-2,0;5,13,0;3,0,0;7,11,0;5,2,0;5,9,0;5,-1,0;5,12,0;1,-3,0;5,-7,0;9,14,0;5,18,0;5,-3,0;5,14,0;6,0,0;4,11,0;4,0,0;6,11,0;5,1,0;5,10,0;5,0,0;5,11,0;0,-.5,0;0,.5,0;-.5,0,0;10,10.5,0;10,11.5,0;10.5,11,0;1,.5,0;1,-.5,0;9,11.5,0;9,10.5,0;4.5,5,0;5.5,5,0;5.5,6,0;4.5,6,0;4.5,4,0;5.5,4,0;5.5,7,0;4.5,7,0;2,-.5,0;2,.5,0;8,11.5,0;8,10.5,0;4.5,3,0;5.5,3,0;5.5,8,0;4.5,8,0;3,-2.5,0;3,-3.5,0;4.5,-5,0;5.5,-5,0;7,14.5,0;7,13.5,0;4.5,16,0;5.5,16,0;2,-3.5,0;2,-2.5,0;5.5,-6,0;4.5,-6,0;8,13.5,0;8,14.5,0;5.5,17,0;4.5,17,0;4,-3.5,0;4,-2.5,0;4.5,-4,0;5.5,-4,0;6,14.5,0;6,13.5,0;4.5,15,0;5.5,15,0;4.5,-2,0;5.5,-2,0;5.5,13,0;4.5,13,0;3,-.5,0;3,.5,0;7,11.5,0;7,10.5,0;4.5,2,0;5.5,2,0;5.5,9,0;4.5,9,0;5.5,-1,0;4.5,-1,0;4.5,12,0;5.5,12,0;1,-3.5,0;1,-2.5,0;5.5,-7,0;4.5,-7,0;9,13.5,0;9,14.5,0;5.5,18,0;4.5,18,0;.5,-3,0;5,-7.5,0;9.5,14,0;5,18.5,0;5.5,-3,0;4.5,14,0;
Duplicates	CHEMBL5196021_m1_s0_p7;CHEMBL5222153_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196021_m1_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196021_m1_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196021_m1_s0_p7.sdf