CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196733_m2_s0_p7 (2539555)

Formula C₃₆H₈₈N₆O₆P₂

MW 763.08

InChIKey WKBFPXJTMIPCNX-HAFPCCACNA-T

Entry_Date 2023-09-01

Net_Charge 6

Number_Atoms 138

Number_Heavy_Atoms 50

Number_Rings 0

Number_Bonds 137

Rotat_Bonds 41

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 4

XLogP3 0

XLogP 6.88

logP 1.238

PSA 210.12

MR 221.001

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 907.75552

PM7_Total_Energy_ev -8796.13981

PM7_Electronic_Energy_ev -101199.27867

PM7_Dipole_Debye 19.98925

PM7_Point_Group C1

PM7_HOMO_Energy_ev -18.349

PM7_LUMO_Energy_ev 0

PM7_COSMO_Area_square_ang 889.74

PM7_COSMO_Volue_cubic_ang 1052.37

PM7_Electron_Affinity_ev 0.299

PM7_Ionization_Energy_ev -6.686

PM7_Energy_Gap_ev 6.686

PM7_Global_Hardness_ev 3.343

PM7_Global_Softness_ev 0.2991325157044571

PM7_Chemical_Potential_ev -4.618

PM7_Electronigativity_ev 4.618

PM7_Back_Donation_Energy_ev -0.83575

PM7_Electrophilicity_ev 3.189638647921029

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

SMILES CCCCCCOP(=O)(CC[NH+](CCC[NH3+])CCC[NH3+])OCCCCCCCCOP(=O)(CC[NH+](CCC[NH3+])CCC[NH3+])OCCCCCC

Canonical_SMILES CCCCCCO[P@](=O)(CC[NH+](CCC[NH3+])CCC[NH3+])OCCCCCCCCO[P@](=O)(CC[NH+](CCC[NH3+])CCC[NH3+])OCCCCCC

InChI 1/C36H82N6O6P2/c1-3-5-7-13-31-45-49(43,35-29-41(25-17-21-37)26-18-22-38)47-33-15-11-9-10-12-16-34-48-50(44,46-32-14-8-6-4-2)36-30-42(27-19-23-39)28-20-24-40/h3-40H2,1-2H3/p+6/fC36H88N6O6P2/h37-42H/q+6

InChI_3D 1S/C36H82N6O6P2/c1-3-5-7-13-31-45-49(43,35-29-41(25-17-21-37)26-18-22-38)47-33-15-11-9-10-12-16-34-48-50(44,46-32-14-8-6-4-2)36-30-42(27-19-23-39)28-20-24-40/h3-40H2,1-2H3/p+6/t49-,50+

AuxInfo 1/1/N:1,2,3,4,5,6,9,10,7,8,11,12,13,14,15,16,17,18,19,20,21,22,23,24,25,26,27,28,29,30,31,32,33,34,35,36,37,38,39,40,41,42,43,44,45,46,47,48,49,50/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)/F:m/E:m/rA:138cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+N+N+N+N+N+OOOOOOPPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s3;s4;;s7;s5;s6;s7;s8;s9;s10;s11;s12;;;;;s17;s18;s19;s20;s17;s18;s19;s20;;;s13;s14;s15;s16;s29;s30;s21;s22;s23;s24;s25s26s29;s27s28s30;;;s31;s32;s33;s34;s35d43s45s47;s36d44s46s48;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;s37;s37;s38;s38;s39;s39;s40;s40;s37;s38;s39;s40;s41;s42;/rC:;11,14,0;0,1,0;11,13,0;0,2,0;11,12,0;5,7,0;6,7,0;0,3,0;11,11,0;4,7,0;7,7,0;0,4,0;11,10,0;3,7,0;8,7,0;-3,5,0;-5,7,0;14,9,0;16,7,0;-3,4,0;-6,7,0;14,10,0;17,7,0;-3,6,0;-4,7,0;14,8,0;15,7,0;-2,7,0;13,7,0;0,5,0;11,9,0;2,7,0;9,7,0;-1,7,0;12,7,0;-3,3,0;-7,7,0;14,11,0;18,7,0;-3,7,0;14,7,0;0,8,0;11,6,0;0,6,0;11,8,0;1,7,0;10,7,0;0,7,0;11,7,0;.5,0,0;0,-.5,0;-.5,0,0;10.5,14,0;11.5,14,0;11,14.5,0;-.5,1,0;.5,1,0;11.5,13,0;10.5,13,0;.5,2,0;-.5,2,0;11.5,12,0;10.5,12,0;5,6.5,0;5,7.5,0;6,7.5,0;6,6.5,0;.5,3,0;-.5,3,0;11.5,11,0;10.5,11,0;4,6.5,0;4,7.5,0;7,7.5,0;7,6.5,0;-.5,4,0;.5,4,0;11.5,10,0;10.5,10,0;3,6.5,0;3,7.5,0;8,7.5,0;8,6.5,0;-3.5,5,0;-2.5,5,0;-5,6.5,0;-5,7.5,0;14.5,9,0;13.5,9,0;16,6.5,0;16,7.5,0;-2.5,4,0;-3.5,4,0;-6,7.5,0;-6,6.5,0;13.5,10,0;14.5,10,0;17,7.5,0;17,6.5,0;-3.5,6,0;-2.5,6,0;-4,6.5,0;-4,7.5,0;14.5,8,0;13.5,8,0;15,6.5,0;15,7.5,0;-2,6.5,0;-2,7.5,0;13,7.5,0;13,6.5,0;-.5,5,0;.5,5,0;11.5,9,0;10.5,9,0;2,6.5,0;2,7.5,0;9,7.5,0;9,6.5,0;-1,7.5,0;-1,6.5,0;12,6.5,0;12,7.5,0;-2.5,3,0;-3.5,3,0;-7,7.5,0;-7,6.5,0;13.5,11,0;14.5,11,0;18,7.5,0;18,6.5,0;-3,2.5,0;-7.5,7,0;14,11.5,0;18.5,7,0;-3,7.5,0;14,6.5,0;

Duplicates CHEMBL5196733_m2_s0_p7;CHEMBL5222198_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196733_m2_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196733_m2_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196733_m2_s0_p7.sdf

Formula	C₃₆H₈₈N₆O₆P₂
MW	763.08
InChIKey	WKBFPXJTMIPCNX-HAFPCCACNA-T
Entry_Date	2023-09-01
Net_Charge	6
Number_Atoms	138
Number_Heavy_Atoms	50
Number_Rings	0
Number_Bonds	137
Rotat_Bonds	41
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	4
XLogP3	0
XLogP	6.88
logP	1.238
PSA	210.12
MR	221.001
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	907.75552
PM7_Total_Energy_ev	-8796.13981
PM7_Electronic_Energy_ev	-101199.27867
PM7_Dipole_Debye	19.98925
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-18.349
PM7_LUMO_Energy_ev	0
PM7_COSMO_Area_square_ang	889.74
PM7_COSMO_Volue_cubic_ang	1052.37
PM7_Electron_Affinity_ev	0.299
PM7_Ionization_Energy_ev	-6.686
PM7_Energy_Gap_ev	6.686
PM7_Global_Hardness_ev	3.343
PM7_Global_Softness_ev	0.2991325157044571
PM7_Chemical_Potential_ev	-4.618
PM7_Electronigativity_ev	4.618
PM7_Back_Donation_Energy_ev	-0.83575
PM7_Electrophilicity_ev	3.189638647921029
OPENEYE_Name	bis(3-azaniumylpropyl)-[2-[8-[2-[bis(3-azaniumylpropyl)ammonio]ethyl-hexoxy-phosphoryl]oxyoctoxy-hexoxy-phosphoryl]ethyl]ammonium
SMILES	CCCCCCOP(=O)(CC[NH+](CCC[NH3+])CCC[NH3+])OCCCCCCCCOP(=O)(CC[NH+](CCC[NH3+])CCC[NH3+])OCCCCCC
Canonical_SMILES	CCCCCCO[P@](=O)(CC[NH+](CCC[NH3+])CCC[NH3+])OCCCCCCCCO[P@](=O)(CC[NH+](CCC[NH3+])CCC[NH3+])OCCCCCC
InChI	1/C36H82N6O6P2/c1-3-5-7-13-31-45-49(43,35-29-41(25-17-21-37)26-18-22-38)47-33-15-11-9-10-12-16-34-48-50(44,46-32-14-8-6-4-2)36-30-42(27-19-23-39)28-20-24-40/h3-40H2,1-2H3/p+6/fC36H88N6O6P2/h37-42H/q+6
InChI_3D	1S/C36H82N6O6P2/c1-3-5-7-13-31-45-49(43,35-29-41(25-17-21-37)26-18-22-38)47-33-15-11-9-10-12-16-34-48-50(44,46-32-14-8-6-4-2)36-30-42(27-19-23-39)28-20-24-40/h3-40H2,1-2H3/p+6/t49-,50+
AuxInfo	1/1/N:1,2,3,4,5,6,9,10,7,8,11,12,13,14,15,16,17,18,19,20,21,22,23,24,25,26,27,28,29,30,31,32,33,34,35,36,37,38,39,40,41,42,43,44,45,46,47,48,49,50/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)/F:m/E:m/rA:138cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+N+N+N+N+N+OOOOOOPPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s3;s4;;s7;s5;s6;s7;s8;s9;s10;s11;s12;;;;;s17;s18;s19;s20;s17;s18;s19;s20;;;s13;s14;s15;s16;s29;s30;s21;s22;s23;s24;s25s26s29;s27s28s30;;;s31;s32;s33;s34;s35d43s45s47;s36d44s46s48;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;s37;s37;s38;s38;s39;s39;s40;s40;s37;s38;s39;s40;s41;s42;/rC:;11,14,0;0,1,0;11,13,0;0,2,0;11,12,0;5,7,0;6,7,0;0,3,0;11,11,0;4,7,0;7,7,0;0,4,0;11,10,0;3,7,0;8,7,0;-3,5,0;-5,7,0;14,9,0;16,7,0;-3,4,0;-6,7,0;14,10,0;17,7,0;-3,6,0;-4,7,0;14,8,0;15,7,0;-2,7,0;13,7,0;0,5,0;11,9,0;2,7,0;9,7,0;-1,7,0;12,7,0;-3,3,0;-7,7,0;14,11,0;18,7,0;-3,7,0;14,7,0;0,8,0;11,6,0;0,6,0;11,8,0;1,7,0;10,7,0;0,7,0;11,7,0;.5,0,0;0,-.5,0;-.5,0,0;10.5,14,0;11.5,14,0;11,14.5,0;-.5,1,0;.5,1,0;11.5,13,0;10.5,13,0;.5,2,0;-.5,2,0;11.5,12,0;10.5,12,0;5,6.5,0;5,7.5,0;6,7.5,0;6,6.5,0;.5,3,0;-.5,3,0;11.5,11,0;10.5,11,0;4,6.5,0;4,7.5,0;7,7.5,0;7,6.5,0;-.5,4,0;.5,4,0;11.5,10,0;10.5,10,0;3,6.5,0;3,7.5,0;8,7.5,0;8,6.5,0;-3.5,5,0;-2.5,5,0;-5,6.5,0;-5,7.5,0;14.5,9,0;13.5,9,0;16,6.5,0;16,7.5,0;-2.5,4,0;-3.5,4,0;-6,7.5,0;-6,6.5,0;13.5,10,0;14.5,10,0;17,7.5,0;17,6.5,0;-3.5,6,0;-2.5,6,0;-4,6.5,0;-4,7.5,0;14.5,8,0;13.5,8,0;15,6.5,0;15,7.5,0;-2,6.5,0;-2,7.5,0;13,7.5,0;13,6.5,0;-.5,5,0;.5,5,0;11.5,9,0;10.5,9,0;2,6.5,0;2,7.5,0;9,7.5,0;9,6.5,0;-1,7.5,0;-1,6.5,0;12,6.5,0;12,7.5,0;-2.5,3,0;-3.5,3,0;-7,7.5,0;-7,6.5,0;13.5,11,0;14.5,11,0;18,7.5,0;18,6.5,0;-3,2.5,0;-7.5,7,0;14,11.5,0;18.5,7,0;-3,7.5,0;14,6.5,0;
Duplicates	CHEMBL5196733_m2_s0_p7;CHEMBL5222198_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196733_m2_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196733_m2_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196733_m2_s0_p7.sdf