CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188160_m2_s0_p7 (2530109)

Formula C₃₆H₈₈N₆O₆P₂

MW 763.08

InChIKey KVZFPKYGYMCUHW-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 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 6.88

logP 1.238

PSA 210.12

MR 221.001

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 924.67148

PM7_Total_Energy_ev -8795.48839

PM7_Electronic_Energy_ev -103277.07492

PM7_Dipole_Debye 18.58539

PM7_Point_Group C1

PM7_HOMO_Energy_ev -18.329

PM7_LUMO_Energy_ev 0

PM7_COSMO_Area_square_ang 872.92

PM7_COSMO_Volue_cubic_ang 1078.13

PM7_Electron_Affinity_ev 0.452

PM7_Ionization_Energy_ev -6.797

PM7_Energy_Gap_ev 6.797

PM7_Global_Hardness_ev 3.3985

PM7_Global_Softness_ev 0.29424746211563924

PM7_Chemical_Potential_ev -4.717

PM7_Electronigativity_ev 4.717

PM7_Back_Donation_Energy_ev -0.849625

PM7_Electrophilicity_ev 3.273516110048551

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

SMILES CCCCCOP(=O)(CC[NH+](CCC[NH3+])CCC[NH3+])OCCCCCCCCCCOP(=O)(CC[NH+](CCC[NH3+])CCC[NH3+])OCCCCC

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

InChI 1/C36H82N6O6P2/c1-3-5-13-31-45-49(43,35-29-41(25-17-21-37)26-18-22-38)47-33-15-11-9-7-8-10-12-16-34-48-50(44,46-32-14-6-4-2)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/c1-3-5-13-31-45-49(43,35-29-41(25-17-21-37)26-18-22-38)47-33-15-11-9-7-8-10-12-16-34-48-50(44,46-32-14-6-4-2)36-30-42(27-19-23-39)28-20-24-40/h3-40H2,1-2H3/p+6/t49-,50-/m1/s1

AuxInfo 1/1/N: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/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;s7;s8;s9;s10;s5;s6;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:;13,12,0;0,1,0;13,11,0;0,2,0;13,10,0;6,6,0;7,6,0;5,6,0;8,6,0;4,6,0;9,6,0;0,3,0;13,9,0;3,6,0;10,6,0;-3,4,0;-5,6,0;16,8,0;18,6,0;-3,3,0;-6,6,0;16,9,0;19,6,0;-3,5,0;-4,6,0;16,7,0;17,6,0;-2,6,0;15,6,0;0,4,0;13,8,0;2,6,0;11,6,0;-1,6,0;14,6,0;-3,2,0;-7,6,0;16,10,0;20,6,0;-3,6,0;16,6,0;0,7,0;13,5,0;0,5,0;13,7,0;1,6,0;12,6,0;0,6,0;13,6,0;.5,0,0;0,-.5,0;-.5,0,0;12.5,12,0;13.5,12,0;13,12.5,0;-.5,1,0;.5,1,0;13.5,11,0;12.5,11,0;-.5,2,0;.5,2,0;13.5,10,0;12.5,10,0;6,5.5,0;6,6.5,0;7,6.5,0;7,5.5,0;5,5.5,0;5,6.5,0;8,6.5,0;8,5.5,0;4,5.5,0;4,6.5,0;9,6.5,0;9,5.5,0;.5,3,0;-.5,3,0;13.5,9,0;12.5,9,0;3,5.5,0;3,6.5,0;10,6.5,0;10,5.5,0;-3.5,4,0;-2.5,4,0;-5,6.5,0;-5,5.5,0;16.5,8,0;15.5,8,0;18,5.5,0;18,6.5,0;-2.5,3,0;-3.5,3,0;-6,5.5,0;-6,6.5,0;15.5,9,0;16.5,9,0;19,6.5,0;19,5.5,0;-3.5,5,0;-2.5,5,0;-4,6.5,0;-4,5.5,0;16.5,7,0;15.5,7,0;17,5.5,0;17,6.5,0;-2,5.5,0;-2,6.5,0;15,6.5,0;15,5.5,0;.5,4,0;-.5,4,0;13.5,8,0;12.5,8,0;2,5.5,0;2,6.5,0;11,6.5,0;11,5.5,0;-1,6.5,0;-1,5.5,0;14,5.5,0;14,6.5,0;-2.5,2,0;-3.5,2,0;-7,5.5,0;-7,6.5,0;15.5,10,0;16.5,10,0;20,6.5,0;20,5.5,0;-3,1.5,0;-7.5,6,0;16,10.5,0;20.5,6,0;-3,6.5,0;16,5.5,0;

Duplicates CHEMBL5188160_m2_s0_p7;CHEMBL5221807_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188160_m2_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188160_m2_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188160_m2_s0_p7.sdf

Formula	C₃₆H₈₈N₆O₆P₂
MW	763.08
InChIKey	KVZFPKYGYMCUHW-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	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	6.88
logP	1.238
PSA	210.12
MR	221.001
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	924.67148
PM7_Total_Energy_ev	-8795.48839
PM7_Electronic_Energy_ev	-103277.07492
PM7_Dipole_Debye	18.58539
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-18.329
PM7_LUMO_Energy_ev	0
PM7_COSMO_Area_square_ang	872.92
PM7_COSMO_Volue_cubic_ang	1078.13
PM7_Electron_Affinity_ev	0.452
PM7_Ionization_Energy_ev	-6.797
PM7_Energy_Gap_ev	6.797
PM7_Global_Hardness_ev	3.3985
PM7_Global_Softness_ev	0.29424746211563924
PM7_Chemical_Potential_ev	-4.717
PM7_Electronigativity_ev	4.717
PM7_Back_Donation_Energy_ev	-0.849625
PM7_Electrophilicity_ev	3.273516110048551
OPENEYE_Name	bis(3-azaniumylpropyl)-[2-[10-[2-[bis(3-azaniumylpropyl)ammonio]ethyl-pentoxy-phosphoryl]oxydecoxy-pentoxy-phosphoryl]ethyl]ammonium
SMILES	CCCCCOP(=O)(CC[NH+](CCC[NH3+])CCC[NH3+])OCCCCCCCCCCOP(=O)(CC[NH+](CCC[NH3+])CCC[NH3+])OCCCCC
Canonical_SMILES	CCCCCO[P@](=O)(CC[NH+](CCC[NH3+])CCC[NH3+])OCCCCCCCCCCO[P@@](=O)(CC[NH+](CCC[NH3+])CCC[NH3+])OCCCCC
InChI	1/C36H82N6O6P2/c1-3-5-13-31-45-49(43,35-29-41(25-17-21-37)26-18-22-38)47-33-15-11-9-7-8-10-12-16-34-48-50(44,46-32-14-6-4-2)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/c1-3-5-13-31-45-49(43,35-29-41(25-17-21-37)26-18-22-38)47-33-15-11-9-7-8-10-12-16-34-48-50(44,46-32-14-6-4-2)36-30-42(27-19-23-39)28-20-24-40/h3-40H2,1-2H3/p+6/t49-,50-/m1/s1
AuxInfo	1/1/N: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/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;s7;s8;s9;s10;s5;s6;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:;13,12,0;0,1,0;13,11,0;0,2,0;13,10,0;6,6,0;7,6,0;5,6,0;8,6,0;4,6,0;9,6,0;0,3,0;13,9,0;3,6,0;10,6,0;-3,4,0;-5,6,0;16,8,0;18,6,0;-3,3,0;-6,6,0;16,9,0;19,6,0;-3,5,0;-4,6,0;16,7,0;17,6,0;-2,6,0;15,6,0;0,4,0;13,8,0;2,6,0;11,6,0;-1,6,0;14,6,0;-3,2,0;-7,6,0;16,10,0;20,6,0;-3,6,0;16,6,0;0,7,0;13,5,0;0,5,0;13,7,0;1,6,0;12,6,0;0,6,0;13,6,0;.5,0,0;0,-.5,0;-.5,0,0;12.5,12,0;13.5,12,0;13,12.5,0;-.5,1,0;.5,1,0;13.5,11,0;12.5,11,0;-.5,2,0;.5,2,0;13.5,10,0;12.5,10,0;6,5.5,0;6,6.5,0;7,6.5,0;7,5.5,0;5,5.5,0;5,6.5,0;8,6.5,0;8,5.5,0;4,5.5,0;4,6.5,0;9,6.5,0;9,5.5,0;.5,3,0;-.5,3,0;13.5,9,0;12.5,9,0;3,5.5,0;3,6.5,0;10,6.5,0;10,5.5,0;-3.5,4,0;-2.5,4,0;-5,6.5,0;-5,5.5,0;16.5,8,0;15.5,8,0;18,5.5,0;18,6.5,0;-2.5,3,0;-3.5,3,0;-6,5.5,0;-6,6.5,0;15.5,9,0;16.5,9,0;19,6.5,0;19,5.5,0;-3.5,5,0;-2.5,5,0;-4,6.5,0;-4,5.5,0;16.5,7,0;15.5,7,0;17,5.5,0;17,6.5,0;-2,5.5,0;-2,6.5,0;15,6.5,0;15,5.5,0;.5,4,0;-.5,4,0;13.5,8,0;12.5,8,0;2,5.5,0;2,6.5,0;11,6.5,0;11,5.5,0;-1,6.5,0;-1,5.5,0;14,5.5,0;14,6.5,0;-2.5,2,0;-3.5,2,0;-7,5.5,0;-7,6.5,0;15.5,10,0;16.5,10,0;20,6.5,0;20,5.5,0;-3,1.5,0;-7.5,6,0;16,10.5,0;20.5,6,0;-3,6.5,0;16,5.5,0;
Duplicates	CHEMBL5188160_m2_s0_p7;CHEMBL5221807_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188160_m2_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188160_m2_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188160_m2_s0_p7.sdf