CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189019_m2_s0_p7 (2531050)

Formula C₄₀H₉₆N₆O₆P₂

MW 819.18

InChIKey FDGUQHIQYCQRTQ-NDPKXUBKNA-T

Entry_Date 2023-09-01

Net_Charge 6

Number_Atoms 150

Number_Heavy_Atoms 54

Number_Rings 0

Number_Bonds 149

Rotat_Bonds 45

Unbranched_Chain 14

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 8.86

logP 2.7984

PSA 210.12

MR 240.229

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 860.99962

PM7_Total_Energy_ev -9397.10612

PM7_Electronic_Energy_ev -111701.16501

PM7_Dipole_Debye 33.82309

PM7_Point_Group C1

PM7_HOMO_Energy_ev -17.633

PM7_LUMO_Energy_ev 0

PM7_COSMO_Area_square_ang 968.55

PM7_COSMO_Volue_cubic_ang 1146.35

PM7_Electron_Affinity_ev 0.143

PM7_Ionization_Energy_ev -6.366

PM7_Energy_Gap_ev 6.366

PM7_Global_Hardness_ev 3.183

PM7_Global_Softness_ev 0.3141690229343387

PM7_Chemical_Potential_ev -4.5735

PM7_Electronigativity_ev 4.5735

PM7_Back_Donation_Energy_ev -0.79575

PM7_Electrophilicity_ev 3.285721371347785

OPENEYE_Name bis(3-azaniumylpropyl)-[2-[12-[2-[bis(3-azaniumylpropyl)ammonio]ethyl-hexoxy-phosphoryl]oxydodecoxy-hexoxy-phosphoryl]ethyl]ammonium

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

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

InChI 1/C40H90N6O6P2/c1-3-5-7-17-35-49-53(47,39-33-45(29-21-25-41)30-22-26-42)51-37-19-15-13-11-9-10-12-14-16-20-38-52-54(48,50-36-18-8-6-4-2)40-34-46(31-23-27-43)32-24-28-44/h3-44H2,1-2H3/p+6/fC40H96N6O6P2/h41-46H/q+6

InChI_3D 1S/C40H90N6O6P2/c1-3-5-7-17-35-49-53(47,39-33-45(29-21-25-41)30-22-26-42)51-37-19-15-13-11-9-10-12-14-16-20-38-52-54(48,50-36-18-8-6-4-2)40-34-46(31-23-27-43)32-24-28-44/h3-44H2,1-2H3/p+6/t53-,54-/m1/s1

AuxInfo 1/1/N:1,2,3,4,5,6,13,14,7,8,9,10,11,12,15,16,17,18,19,20,21,22,23,24,25,26,27,28,29,30,31,32,33,34,35,36,37,38,39,40,41,42,43,44,45,46,47,48,49,50,51,52,53,54/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)/F:m/E:m/rA:150cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+N+N+N+N+N+OOOOOOPPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s3;s4;;s7;s7;s8;s9;s10;s5;s6;s11;s12;s13;s14;s15;s16;;;;;s21;s22;s23;s24;s21;s22;s23;s24;;;s17;s18;s19;s20;s33;s34;s25;s26;s27;s28;s29s30s33;s31s32s34;;;s35;s36;s37;s38;s39d47s49s51;s40d48s50s52;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;s41;s41;s42;s42;s43;s43;s44;s44;s41;s42;s43;s44;s45;s46;/rC:;-15,14,0;0,1,0;-15,13,0;0,2,0;-15,12,0;-7,7,0;-8,7,0;-6,7,0;-9,7,0;-5,7,0;-10,7,0;0,3,0;-15,11,0;-4,7,0;-11,7,0;0,4,0;-15,10,0;-3,7,0;-12,7,0;3,5,0;5,7,0;-18,9,0;-20,7,0;3,4,0;6,7,0;-18,10,0;-21,7,0;3,6,0;4,7,0;-18,8,0;-19,7,0;2,7,0;-17,7,0;0,5,0;-15,9,0;-2,7,0;-13,7,0;1,7,0;-16,7,0;3,3,0;7,7,0;-18,11,0;-22,7,0;3,7,0;-18,7,0;0,8,0;-15,6,0;0,6,0;-15,8,0;-1,7,0;-14,7,0;0,7,0;-15,7,0;.5,0,0;0,-.5,0;-.5,0,0;-14.5,14,0;-15.5,14,0;-15,14.5,0;-.5,1,0;.5,1,0;-15.5,13,0;-14.5,13,0;.5,2,0;-.5,2,0;-15.5,12,0;-14.5,12,0;-7,6.5,0;-7,7.5,0;-8,7.5,0;-8,6.5,0;-6,6.5,0;-6,7.5,0;-9,7.5,0;-9,6.5,0;-5,6.5,0;-5,7.5,0;-10,7.5,0;-10,6.5,0;.5,3,0;-.5,3,0;-15.5,11,0;-14.5,11,0;-4,6.5,0;-4,7.5,0;-11,7.5,0;-11,6.5,0;.5,4,0;-.5,4,0;-15.5,10,0;-14.5,10,0;-3,6.5,0;-3,7.5,0;-12,7.5,0;-12,6.5,0;3.5,5,0;2.5,5,0;5,7.5,0;5,6.5,0;-18.5,9,0;-17.5,9,0;-20,6.5,0;-20,7.5,0;2.5,4,0;3.5,4,0;6,6.5,0;6,7.5,0;-17.5,10,0;-18.5,10,0;-21,7.5,0;-21,6.5,0;3.5,6,0;2.5,6,0;4,7.5,0;4,6.5,0;-18.5,8,0;-17.5,8,0;-19,6.5,0;-19,7.5,0;2,6.5,0;2,7.5,0;-17,7.5,0;-17,6.5,0;-.5,5,0;.5,5,0;-15.5,9,0;-14.5,9,0;-2,6.5,0;-2,7.5,0;-13,7.5,0;-13,6.5,0;1,7.5,0;1,6.5,0;-16,6.5,0;-16,7.5,0;2.5,3,0;3.5,3,0;7,6.5,0;7,7.5,0;-17.5,11,0;-18.5,11,0;-22,7.5,0;-22,6.5,0;3,2.5,0;7.5,7,0;-18,11.5,0;-22.5,7,0;3,7.5,0;-18,6.5,0;

Duplicates CHEMBL5189019_m2_s0_p7;CHEMBL5222001_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189019_m2_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189019_m2_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189019_m2_s0_p7.sdf

Formula	C₄₀H₉₆N₆O₆P₂
MW	819.18
InChIKey	FDGUQHIQYCQRTQ-NDPKXUBKNA-T
Entry_Date	2023-09-01
Net_Charge	6
Number_Atoms	150
Number_Heavy_Atoms	54
Number_Rings	0
Number_Bonds	149
Rotat_Bonds	45
Unbranched_Chain	14
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	8.86
logP	2.7984
PSA	210.12
MR	240.229
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	860.99962
PM7_Total_Energy_ev	-9397.10612
PM7_Electronic_Energy_ev	-111701.16501
PM7_Dipole_Debye	33.82309
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-17.633
PM7_LUMO_Energy_ev	0
PM7_COSMO_Area_square_ang	968.55
PM7_COSMO_Volue_cubic_ang	1146.35
PM7_Electron_Affinity_ev	0.143
PM7_Ionization_Energy_ev	-6.366
PM7_Energy_Gap_ev	6.366
PM7_Global_Hardness_ev	3.183
PM7_Global_Softness_ev	0.3141690229343387
PM7_Chemical_Potential_ev	-4.5735
PM7_Electronigativity_ev	4.5735
PM7_Back_Donation_Energy_ev	-0.79575
PM7_Electrophilicity_ev	3.285721371347785
OPENEYE_Name	bis(3-azaniumylpropyl)-[2-[12-[2-[bis(3-azaniumylpropyl)ammonio]ethyl-hexoxy-phosphoryl]oxydodecoxy-hexoxy-phosphoryl]ethyl]ammonium
SMILES	CCCCCCOP(=O)(CC[NH+](CCC[NH3+])CCC[NH3+])OCCCCCCCCCCCCOP(=O)(CC[NH+](CCC[NH3+])CCC[NH3+])OCCCCCC
Canonical_SMILES	CCCCCCO[P@](=O)(CC[NH+](CCC[NH3+])CCC[NH3+])OCCCCCCCCCCCCO[P@@](=O)(CC[NH+](CCC[NH3+])CCC[NH3+])OCCCCCC
InChI	1/C40H90N6O6P2/c1-3-5-7-17-35-49-53(47,39-33-45(29-21-25-41)30-22-26-42)51-37-19-15-13-11-9-10-12-14-16-20-38-52-54(48,50-36-18-8-6-4-2)40-34-46(31-23-27-43)32-24-28-44/h3-44H2,1-2H3/p+6/fC40H96N6O6P2/h41-46H/q+6
InChI_3D	1S/C40H90N6O6P2/c1-3-5-7-17-35-49-53(47,39-33-45(29-21-25-41)30-22-26-42)51-37-19-15-13-11-9-10-12-14-16-20-38-52-54(48,50-36-18-8-6-4-2)40-34-46(31-23-27-43)32-24-28-44/h3-44H2,1-2H3/p+6/t53-,54-/m1/s1
AuxInfo	1/1/N:1,2,3,4,5,6,13,14,7,8,9,10,11,12,15,16,17,18,19,20,21,22,23,24,25,26,27,28,29,30,31,32,33,34,35,36,37,38,39,40,41,42,43,44,45,46,47,48,49,50,51,52,53,54/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)/F:m/E:m/rA:150cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+N+N+N+N+N+OOOOOOPPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s3;s4;;s7;s7;s8;s9;s10;s5;s6;s11;s12;s13;s14;s15;s16;;;;;s21;s22;s23;s24;s21;s22;s23;s24;;;s17;s18;s19;s20;s33;s34;s25;s26;s27;s28;s29s30s33;s31s32s34;;;s35;s36;s37;s38;s39d47s49s51;s40d48s50s52;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;s41;s41;s42;s42;s43;s43;s44;s44;s41;s42;s43;s44;s45;s46;/rC:;-15,14,0;0,1,0;-15,13,0;0,2,0;-15,12,0;-7,7,0;-8,7,0;-6,7,0;-9,7,0;-5,7,0;-10,7,0;0,3,0;-15,11,0;-4,7,0;-11,7,0;0,4,0;-15,10,0;-3,7,0;-12,7,0;3,5,0;5,7,0;-18,9,0;-20,7,0;3,4,0;6,7,0;-18,10,0;-21,7,0;3,6,0;4,7,0;-18,8,0;-19,7,0;2,7,0;-17,7,0;0,5,0;-15,9,0;-2,7,0;-13,7,0;1,7,0;-16,7,0;3,3,0;7,7,0;-18,11,0;-22,7,0;3,7,0;-18,7,0;0,8,0;-15,6,0;0,6,0;-15,8,0;-1,7,0;-14,7,0;0,7,0;-15,7,0;.5,0,0;0,-.5,0;-.5,0,0;-14.5,14,0;-15.5,14,0;-15,14.5,0;-.5,1,0;.5,1,0;-15.5,13,0;-14.5,13,0;.5,2,0;-.5,2,0;-15.5,12,0;-14.5,12,0;-7,6.5,0;-7,7.5,0;-8,7.5,0;-8,6.5,0;-6,6.5,0;-6,7.5,0;-9,7.5,0;-9,6.5,0;-5,6.5,0;-5,7.5,0;-10,7.5,0;-10,6.5,0;.5,3,0;-.5,3,0;-15.5,11,0;-14.5,11,0;-4,6.5,0;-4,7.5,0;-11,7.5,0;-11,6.5,0;.5,4,0;-.5,4,0;-15.5,10,0;-14.5,10,0;-3,6.5,0;-3,7.5,0;-12,7.5,0;-12,6.5,0;3.5,5,0;2.5,5,0;5,7.5,0;5,6.5,0;-18.5,9,0;-17.5,9,0;-20,6.5,0;-20,7.5,0;2.5,4,0;3.5,4,0;6,6.5,0;6,7.5,0;-17.5,10,0;-18.5,10,0;-21,7.5,0;-21,6.5,0;3.5,6,0;2.5,6,0;4,7.5,0;4,6.5,0;-18.5,8,0;-17.5,8,0;-19,6.5,0;-19,7.5,0;2,6.5,0;2,7.5,0;-17,7.5,0;-17,6.5,0;-.5,5,0;.5,5,0;-15.5,9,0;-14.5,9,0;-2,6.5,0;-2,7.5,0;-13,7.5,0;-13,6.5,0;1,7.5,0;1,6.5,0;-16,6.5,0;-16,7.5,0;2.5,3,0;3.5,3,0;7,6.5,0;7,7.5,0;-17.5,11,0;-18.5,11,0;-22,7.5,0;-22,6.5,0;3,2.5,0;7.5,7,0;-18,11.5,0;-22.5,7,0;3,7.5,0;-18,6.5,0;
Duplicates	CHEMBL5189019_m2_s0_p7;CHEMBL5222001_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189019_m2_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189019_m2_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189019_m2_s0_p7.sdf