CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189937_m2_s0_p7 (2532080)

Formula C₄₂H₈₄N₆O₆P₂

MW 831.11

InChIKey DUXIIYNCKIHHLQ-CVINIYMXNA-T

Entry_Date 2023-09-01

Net_Charge 6

Number_Atoms 140

Number_Heavy_Atoms 56

Number_Rings 2

Number_Bonds 141

Rotat_Bonds 39

Unbranched_Chain 12

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 4

XLogP3 0

XLogP 6.67

logP 1.343

PSA 210.12

MR 241.133

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 995.92777

PM7_Total_Energy_ev -9477.47146

PM7_Electronic_Energy_ev -111460.24576

PM7_Dipole_Debye 27.05629

PM7_Point_Group C1

PM7_HOMO_Energy_ev -18.223

PM7_LUMO_Energy_ev 0

PM7_COSMO_Area_square_ang 895

PM7_COSMO_Volue_cubic_ang 1115.22

PM7_Electron_Affinity_ev 0.143

PM7_Ionization_Energy_ev -6.794

PM7_Energy_Gap_ev 6.794

PM7_Global_Hardness_ev 3.397

PM7_Global_Softness_ev 0.2943773918163085

PM7_Chemical_Potential_ev -4.5635

PM7_Electronigativity_ev 4.5635

PM7_Back_Donation_Energy_ev -0.84925

PM7_Electrophilicity_ev 3.0652829334707095

OPENEYE_Name bis(3-azaniumylpropyl)-[2-[10-[2-[bis(3-azaniumylpropyl)ammonio]ethyl-(2-phenylethoxy)phosphoryl]oxydecoxy-(2-phenylethoxy)phosphoryl]ethyl]ammonium

SMILES c1ccc(cc1)CCOP(=O)(CC[NH+](CCC[NH3+])CCC[NH3+])OCCCCCCCCCCOP(=O)(CC[NH+](CCC[NH3+])CCC[NH3+])OCCc2ccccc2

Canonical_SMILES [NH3+]CCC[NH+](CC[P@@](=O)(OCCc1ccccc1)OCCCCCCCCCCO[P@@](=O)(CC[NH+](CCC[NH3+])CCC[NH3+])OCCc1ccccc1)CCC[NH3+]

InChI 1/C42H78N6O6P2/c43-25-15-29-47(30-16-26-44)33-39-55(49,53-37-23-41-19-9-7-10-20-41)51-35-13-5-3-1-2-4-6-14-36-52-56(50,54-38-24-42-21-11-8-12-22-42)40-34-48(31-17-27-45)32-18-28-46/h7-12,19-22H,1-6,13-18,23-40,43-46H2/p+6/fC42H84N6O6P2/h43-48H/q+6

InChI_3D 1S/C42H78N6O6P2/c43-25-15-29-47(30-16-26-44)33-39-55(49,53-37-23-41-19-9-7-10-20-41)51-35-13-5-3-1-2-4-6-14-36-52-56(50,54-38-24-42-21-11-8-12-22-42)40-34-48(31-17-27-45)32-18-28-46/h7-12,19-22H,1-6,13-18,23-40,43-46H2/p+6/t55-,56-/m0/s1

AuxInfo 1/1/N:15,16,17,18,19,20,1,2,3,4,5,6,21,22,23,24,25,26,7,8,9,10,13,14,27,28,29,30,31,32,33,34,35,36,39,40,37,38,41,42,11,12,43,44,45,46,47,48,49,50,53,54,51,52,55,56/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)(47,48)(49,50)(51,52)(53,54)(55,56)/F:m/E:m/rA:140cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+N+N+N+N+N+OOOOOOPPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;s11;s12;;s15;s15;s16;s17;s18;s19;s20;;;;;s23;s24;s25;s26;s23;s24;s25;s26;;;s13;s14;s21;s22;s35;s36;s27;s28;s29;s30;s31s32s35;s33s34s36;;;s37;s38;s39;s40;s41d49s51s53;s42d50s52s54;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;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;s37;s37;s38;s38;s39;s39;s40;s40;s41;s41;s42;s42;s43;s43;s44;s44;s45;s45;s46;s46;s43;s44;s45;s46;s47;s48;/rC:;13,12.0208,0;-.8675,.4975,0;.8675,.4975,0;13.8675,11.5233,0;12.1325,11.5233,0;-.8675,1.5027,0;.8675,1.5027,0;13.8675,10.5181,0;12.1325,10.5181,0;0,2.0104,0;13,10.0104,0;0,3.0104,0;13,9.0104,0;6,6.0104,0;7,6.0104,0;5,6.0104,0;8,6.0104,0;4,6.0104,0;9,6.0104,0;3,6.0104,0;10,6.0104,0;-3,4.0104,0;-5,6.0104,0;16,8.0104,0;18,6.0104,0;-3,3.0104,0;-6,6.0104,0;16,9.0104,0;19,6.0104,0;-3,5.0104,0;-4,6.0104,0;16,7.0104,0;17,6.0104,0;-2,6.0104,0;15,6.0104,0;0,4.0104,0;13,8.0104,0;2,6.0104,0;11,6.0104,0;-1,6.0104,0;14,6.0104,0;-3,2.0104,0;-7,6.0104,0;16,10.0104,0;20,6.0104,0;-3,6.0104,0;16,6.0104,0;0,7.0104,0;13,5.0104,0;0,5.0104,0;13,7.0104,0;1,6.0104,0;12,6.0104,0;0,6.0104,0;13,6.0104,0;0,-.5,0;13,12.5208,0;-1.3001,.2469,0;1.3001,.2469,0;14.3001,11.7739,0;11.6999,11.7739,0;-1.3012,1.7514,0;1.3012,1.7514,0;14.3012,10.2694,0;11.6988,10.2694,0;-.5,3.0104,0;.5,3.0104,0;13.5,9.0104,0;12.5,9.0104,0;6,5.5104,0;6,6.5104,0;7,6.5104,0;7,5.5104,0;5,5.5104,0;5,6.5104,0;8,6.5104,0;8,5.5104,0;4,5.5104,0;4,6.5104,0;9,6.5104,0;9,5.5104,0;3,5.5104,0;3,6.5104,0;10,6.5104,0;10,5.5104,0;-3.5,4.0104,0;-2.5,4.0104,0;-5,6.5104,0;-5,5.5104,0;16.5,8.0104,0;15.5,8.0104,0;18,5.5104,0;18,6.5104,0;-2.5,3.0104,0;-3.5,3.0104,0;-6,5.5104,0;-6,6.5104,0;15.5,9.0104,0;16.5,9.0104,0;19,6.5104,0;19,5.5104,0;-3.5,5.0104,0;-2.5,5.0104,0;-4,6.5104,0;-4,5.5104,0;16.5,7.0104,0;15.5,7.0104,0;17,5.5104,0;17,6.5104,0;-2,5.5104,0;-2,6.5104,0;15,6.5104,0;15,5.5104,0;-.5,4.0104,0;.5,4.0104,0;13.5,8.0104,0;12.5,8.0104,0;2,5.5104,0;2,6.5104,0;11,6.5104,0;11,5.5104,0;-1,6.5104,0;-1,5.5104,0;14,5.5104,0;14,6.5104,0;-2.5,2.0104,0;-3.5,2.0104,0;-7,5.5104,0;-7,6.5104,0;15.5,10.0104,0;16.5,10.0104,0;20,6.5104,0;20,5.5104,0;-3,1.5104,0;-7.5,6.0104,0;16,10.5104,0;20.5,6.0104,0;-3,6.5104,0;16,5.5104,0;

Duplicates CHEMBL5189937_m2_s0_p7;CHEMBL5222078_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189937_m2_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189937_m2_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189937_m2_s0_p7.sdf

Formula	C₄₂H₈₄N₆O₆P₂
MW	831.11
InChIKey	DUXIIYNCKIHHLQ-CVINIYMXNA-T
Entry_Date	2023-09-01
Net_Charge	6
Number_Atoms	140
Number_Heavy_Atoms	56
Number_Rings	2
Number_Bonds	141
Rotat_Bonds	39
Unbranched_Chain	12
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	4
XLogP3	0
XLogP	6.67
logP	1.343
PSA	210.12
MR	241.133
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	995.92777
PM7_Total_Energy_ev	-9477.47146
PM7_Electronic_Energy_ev	-111460.24576
PM7_Dipole_Debye	27.05629
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-18.223
PM7_LUMO_Energy_ev	0
PM7_COSMO_Area_square_ang	895
PM7_COSMO_Volue_cubic_ang	1115.22
PM7_Electron_Affinity_ev	0.143
PM7_Ionization_Energy_ev	-6.794
PM7_Energy_Gap_ev	6.794
PM7_Global_Hardness_ev	3.397
PM7_Global_Softness_ev	0.2943773918163085
PM7_Chemical_Potential_ev	-4.5635
PM7_Electronigativity_ev	4.5635
PM7_Back_Donation_Energy_ev	-0.84925
PM7_Electrophilicity_ev	3.0652829334707095
OPENEYE_Name	bis(3-azaniumylpropyl)-[2-[10-[2-[bis(3-azaniumylpropyl)ammonio]ethyl-(2-phenylethoxy)phosphoryl]oxydecoxy-(2-phenylethoxy)phosphoryl]ethyl]ammonium
SMILES	c1ccc(cc1)CCOP(=O)(CC[NH+](CCC[NH3+])CCC[NH3+])OCCCCCCCCCCOP(=O)(CC[NH+](CCC[NH3+])CCC[NH3+])OCCc2ccccc2
Canonical_SMILES	[NH3+]CCC[NH+](CC[P@@](=O)(OCCc1ccccc1)OCCCCCCCCCCO[P@@](=O)(CC[NH+](CCC[NH3+])CCC[NH3+])OCCc1ccccc1)CCC[NH3+]
InChI	1/C42H78N6O6P2/c43-25-15-29-47(30-16-26-44)33-39-55(49,53-37-23-41-19-9-7-10-20-41)51-35-13-5-3-1-2-4-6-14-36-52-56(50,54-38-24-42-21-11-8-12-22-42)40-34-48(31-17-27-45)32-18-28-46/h7-12,19-22H,1-6,13-18,23-40,43-46H2/p+6/fC42H84N6O6P2/h43-48H/q+6
InChI_3D	1S/C42H78N6O6P2/c43-25-15-29-47(30-16-26-44)33-39-55(49,53-37-23-41-19-9-7-10-20-41)51-35-13-5-3-1-2-4-6-14-36-52-56(50,54-38-24-42-21-11-8-12-22-42)40-34-48(31-17-27-45)32-18-28-46/h7-12,19-22H,1-6,13-18,23-40,43-46H2/p+6/t55-,56-/m0/s1
AuxInfo	1/1/N:15,16,17,18,19,20,1,2,3,4,5,6,21,22,23,24,25,26,7,8,9,10,13,14,27,28,29,30,31,32,33,34,35,36,39,40,37,38,41,42,11,12,43,44,45,46,47,48,49,50,53,54,51,52,55,56/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)(47,48)(49,50)(51,52)(53,54)(55,56)/F:m/E:m/rA:140cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+N+N+N+N+N+OOOOOOPPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;s11;s12;;s15;s15;s16;s17;s18;s19;s20;;;;;s23;s24;s25;s26;s23;s24;s25;s26;;;s13;s14;s21;s22;s35;s36;s27;s28;s29;s30;s31s32s35;s33s34s36;;;s37;s38;s39;s40;s41d49s51s53;s42d50s52s54;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;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;s37;s37;s38;s38;s39;s39;s40;s40;s41;s41;s42;s42;s43;s43;s44;s44;s45;s45;s46;s46;s43;s44;s45;s46;s47;s48;/rC:;13,12.0208,0;-.8675,.4975,0;.8675,.4975,0;13.8675,11.5233,0;12.1325,11.5233,0;-.8675,1.5027,0;.8675,1.5027,0;13.8675,10.5181,0;12.1325,10.5181,0;0,2.0104,0;13,10.0104,0;0,3.0104,0;13,9.0104,0;6,6.0104,0;7,6.0104,0;5,6.0104,0;8,6.0104,0;4,6.0104,0;9,6.0104,0;3,6.0104,0;10,6.0104,0;-3,4.0104,0;-5,6.0104,0;16,8.0104,0;18,6.0104,0;-3,3.0104,0;-6,6.0104,0;16,9.0104,0;19,6.0104,0;-3,5.0104,0;-4,6.0104,0;16,7.0104,0;17,6.0104,0;-2,6.0104,0;15,6.0104,0;0,4.0104,0;13,8.0104,0;2,6.0104,0;11,6.0104,0;-1,6.0104,0;14,6.0104,0;-3,2.0104,0;-7,6.0104,0;16,10.0104,0;20,6.0104,0;-3,6.0104,0;16,6.0104,0;0,7.0104,0;13,5.0104,0;0,5.0104,0;13,7.0104,0;1,6.0104,0;12,6.0104,0;0,6.0104,0;13,6.0104,0;0,-.5,0;13,12.5208,0;-1.3001,.2469,0;1.3001,.2469,0;14.3001,11.7739,0;11.6999,11.7739,0;-1.3012,1.7514,0;1.3012,1.7514,0;14.3012,10.2694,0;11.6988,10.2694,0;-.5,3.0104,0;.5,3.0104,0;13.5,9.0104,0;12.5,9.0104,0;6,5.5104,0;6,6.5104,0;7,6.5104,0;7,5.5104,0;5,5.5104,0;5,6.5104,0;8,6.5104,0;8,5.5104,0;4,5.5104,0;4,6.5104,0;9,6.5104,0;9,5.5104,0;3,5.5104,0;3,6.5104,0;10,6.5104,0;10,5.5104,0;-3.5,4.0104,0;-2.5,4.0104,0;-5,6.5104,0;-5,5.5104,0;16.5,8.0104,0;15.5,8.0104,0;18,5.5104,0;18,6.5104,0;-2.5,3.0104,0;-3.5,3.0104,0;-6,5.5104,0;-6,6.5104,0;15.5,9.0104,0;16.5,9.0104,0;19,6.5104,0;19,5.5104,0;-3.5,5.0104,0;-2.5,5.0104,0;-4,6.5104,0;-4,5.5104,0;16.5,7.0104,0;15.5,7.0104,0;17,5.5104,0;17,6.5104,0;-2,5.5104,0;-2,6.5104,0;15,6.5104,0;15,5.5104,0;-.5,4.0104,0;.5,4.0104,0;13.5,8.0104,0;12.5,8.0104,0;2,5.5104,0;2,6.5104,0;11,6.5104,0;11,5.5104,0;-1,6.5104,0;-1,5.5104,0;14,5.5104,0;14,6.5104,0;-2.5,2.0104,0;-3.5,2.0104,0;-7,5.5104,0;-7,6.5104,0;15.5,10.0104,0;16.5,10.0104,0;20,6.5104,0;20,5.5104,0;-3,1.5104,0;-7.5,6.0104,0;16,10.5104,0;20.5,6.0104,0;-3,6.5104,0;16,5.5104,0;
Duplicates	CHEMBL5189937_m2_s0_p7;CHEMBL5222078_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189937_m2_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189937_m2_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189937_m2_s0_p7.sdf