CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194937_m1_s0_p7 (2537596)

Formula C₃₈H₉₂N₆O₆P₂

MW 791.13

InChIKey GAZLMMZQHFZMKW-UYSIVQOPNA-T

Entry_Date 2023-09-01

Net_Charge 6

Number_Atoms 144

Number_Heavy_Atoms 52

Number_Rings 0

Number_Bonds 143

Rotat_Bonds 41

Unbranched_Chain 16

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 7.39

logP 1.73

PSA 210.12

MR 230.615

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 873.21406

PM7_Total_Energy_ev -9097.10554

PM7_Electronic_Energy_ev -103655.90077

PM7_Dipole_Debye 17.59474

PM7_Point_Group C1

PM7_HOMO_Energy_ev -17.721

PM7_LUMO_Energy_ev 0

PM7_COSMO_Area_square_ang 908.39

PM7_COSMO_Volue_cubic_ang 1075.57

PM7_Electron_Affinity_ev 0.087

PM7_Ionization_Energy_ev -6.508

PM7_Energy_Gap_ev 6.508

PM7_Global_Hardness_ev 3.254

PM7_Global_Softness_ev 0.3073140749846343

PM7_Chemical_Potential_ev -4.4565

PM7_Electronigativity_ev 4.4565

PM7_Back_Donation_Energy_ev -0.8135

PM7_Electrophilicity_ev 3.051689036570375

OPENEYE_Name bis(3-azaniumylpropyl)-[2-[14-[2-[bis(3-azaniumylpropyl)ammonio]ethyl-isobutoxy-phosphoryl]oxytetradecoxy-isobutoxy-phosphoryl]ethyl]ammonium

SMILES CC(C)COP(=O)(CC[NH+](CCC[NH3+])CCC[NH3+])OCCCCCCCCCCCCCCOP(=O)(CC[NH+](CCC[NH3+])CCC[NH3+])OCC(C)C

Canonical_SMILES [NH3+]CCC[NH+](CC[P@](=O)(OCC(C)C)OCCCCCCCCCCCCCCO[P@](=O)(CC[NH+](CCC[NH3+])CCC[NH3+])OCC(C)C)CCC[NH3+]

InChI 1/C38H86N6O6P2/c1-37(2)35-49-51(45,33-29-43(25-17-21-39)26-18-22-40)47-31-15-13-11-9-7-5-6-8-10-12-14-16-32-48-52(46,50-36-38(3)4)34-30-44(27-19-23-41)28-20-24-42/h37-38H,5-36,39-42H2,1-4H3/p+6/fC38H92N6O6P2/h39-44H/q+6

InChI_3D 1S/C38H86N6O6P2/c1-37(2)35-49-51(45,33-29-43(25-17-21-39)26-18-22-40)47-31-15-13-11-9-7-5-6-8-10-12-14-16-32-48-52(46,50-36-38(3)4)34-30-44(27-19-23-41)28-20-24-42/h37-38H,5-36,39-42H2,1-4H3/p+6/t51-,52-/m1/s1

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22,23,24,25,26,27,28,29,30,31,32,35,36,33,34,37,38,39,40,41,42,43,44,45,46,47,48,49,50,51,52/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)/F:m/E:m/rA:144cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+N+N+N+N+N+OOOOOOPPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;;;;;s17;s18;s19;s20;s17;s18;s19;s20;;;s15;s16;;;s29;s30;s1s2s33;s3s4s34;s21;s22;s23;s24;s25s26s29;s27s28s30;;;s31;s32;s33;s34;s35d45s47s49;s36d46s48s50;s1;s1;s1;s2;s2;s2;s3;s3;s3;s4;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;s38;s39;s39;s40;s40;s41;s41;s42;s42;s39;s40;s41;s42;s43;s44;/rC:;-1,1,0;-4,15,0;-3,16,0;3,9,0;3,10,0;3,8,0;3,11,0;3,7,0;3,12,0;3,6,0;2,12,0;3,5,0;1,12,0;3,4,0;0,12,0;6,3,0;8,1,0;-1,9,0;-3,7,0;6,4,0;9,1,0;0,9,0;-3,6,0;6,2,0;7,1,0;-2,9,0;-3,8,0;5,1,0;-3,10,0;3,3,0;-1,12,0;1,1,0;-3,14,0;4,1,0;-3,11,0;0,1,0;-3,15,0;6,5,0;10,1,0;1,9,0;-3,5,0;6,1,0;-3,9,0;3,0,0;-4,12,0;3,2,0;-2,12,0;2,1,0;-3,13,0;3,1,0;-3,12,0;.5,0,0;0,-.5,0;-.5,0,0;-1,1.5,0;-1,.5,0;-1.5,1,0;-4,14.5,0;-4,15.5,0;-4.5,15,0;-3.5,16,0;-2.5,16,0;-3,16.5,0;3.5,9,0;2.5,9,0;2.5,10,0;3.5,10,0;3.5,8,0;2.5,8,0;2.5,11,0;3.5,11,0;3.5,7,0;2.5,7,0;3,12.5,0;3.5,12,0;3.5,6,0;2.5,6,0;2,11.5,0;2,12.5,0;3.5,5,0;2.5,5,0;1,11.5,0;1,12.5,0;3.5,4,0;2.5,4,0;0,11.5,0;0,12.5,0;6.5,3,0;5.5,3,0;8,.5,0;8,1.5,0;-1,8.5,0;-1,9.5,0;-2.5,7,0;-3.5,7,0;5.5,4,0;6.5,4,0;9,1.5,0;9,.5,0;0,9.5,0;0,8.5,0;-3.5,6,0;-2.5,6,0;6.5,2,0;5.5,2,0;7,.5,0;7,1.5,0;-2,8.5,0;-2,9.5,0;-2.5,8,0;-3.5,8,0;5,1.5,0;5,.5,0;-2.5,10,0;-3.5,10,0;3.5,3,0;2.5,3,0;-1,11.5,0;-1,12.5,0;1,1.5,0;1,.5,0;-2.5,14,0;-3.5,14,0;4,.5,0;4,1.5,0;-3.5,11,0;-2.5,11,0;0,1.5,0;-2.5,15,0;5.5,5,0;6.5,5,0;10,.5,0;10,1.5,0;1,9.5,0;1,8.5,0;-3.5,5,0;-2.5,5,0;6,5.5,0;10.5,1,0;1.5,9,0;-3,4.5,0;6,.5,0;-3.5,9,0;

Duplicates CHEMBL5194937_m1_s0_p7;CHEMBL5222344_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194937_m1_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194937_m1_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194937_m1_s0_p7.sdf

Formula	C₃₈H₉₂N₆O₆P₂
MW	791.13
InChIKey	GAZLMMZQHFZMKW-UYSIVQOPNA-T
Entry_Date	2023-09-01
Net_Charge	6
Number_Atoms	144
Number_Heavy_Atoms	52
Number_Rings	0
Number_Bonds	143
Rotat_Bonds	41
Unbranched_Chain	16
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	7.39
logP	1.73
PSA	210.12
MR	230.615
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	873.21406
PM7_Total_Energy_ev	-9097.10554
PM7_Electronic_Energy_ev	-103655.90077
PM7_Dipole_Debye	17.59474
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-17.721
PM7_LUMO_Energy_ev	0
PM7_COSMO_Area_square_ang	908.39
PM7_COSMO_Volue_cubic_ang	1075.57
PM7_Electron_Affinity_ev	0.087
PM7_Ionization_Energy_ev	-6.508
PM7_Energy_Gap_ev	6.508
PM7_Global_Hardness_ev	3.254
PM7_Global_Softness_ev	0.3073140749846343
PM7_Chemical_Potential_ev	-4.4565
PM7_Electronigativity_ev	4.4565
PM7_Back_Donation_Energy_ev	-0.8135
PM7_Electrophilicity_ev	3.051689036570375
OPENEYE_Name	bis(3-azaniumylpropyl)-[2-[14-[2-[bis(3-azaniumylpropyl)ammonio]ethyl-isobutoxy-phosphoryl]oxytetradecoxy-isobutoxy-phosphoryl]ethyl]ammonium
SMILES	CC(C)COP(=O)(CC[NH+](CCC[NH3+])CCC[NH3+])OCCCCCCCCCCCCCCOP(=O)(CC[NH+](CCC[NH3+])CCC[NH3+])OCC(C)C
Canonical_SMILES	[NH3+]CCC[NH+](CC[P@](=O)(OCC(C)C)OCCCCCCCCCCCCCCO[P@](=O)(CC[NH+](CCC[NH3+])CCC[NH3+])OCC(C)C)CCC[NH3+]
InChI	1/C38H86N6O6P2/c1-37(2)35-49-51(45,33-29-43(25-17-21-39)26-18-22-40)47-31-15-13-11-9-7-5-6-8-10-12-14-16-32-48-52(46,50-36-38(3)4)34-30-44(27-19-23-41)28-20-24-42/h37-38H,5-36,39-42H2,1-4H3/p+6/fC38H92N6O6P2/h39-44H/q+6
InChI_3D	1S/C38H86N6O6P2/c1-37(2)35-49-51(45,33-29-43(25-17-21-39)26-18-22-40)47-31-15-13-11-9-7-5-6-8-10-12-14-16-32-48-52(46,50-36-38(3)4)34-30-44(27-19-23-41)28-20-24-42/h37-38H,5-36,39-42H2,1-4H3/p+6/t51-,52-/m1/s1
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22,23,24,25,26,27,28,29,30,31,32,35,36,33,34,37,38,39,40,41,42,43,44,45,46,47,48,49,50,51,52/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)/F:m/E:m/rA:144cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+N+N+N+N+N+OOOOOOPPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;;;;;s17;s18;s19;s20;s17;s18;s19;s20;;;s15;s16;;;s29;s30;s1s2s33;s3s4s34;s21;s22;s23;s24;s25s26s29;s27s28s30;;;s31;s32;s33;s34;s35d45s47s49;s36d46s48s50;s1;s1;s1;s2;s2;s2;s3;s3;s3;s4;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;s38;s39;s39;s40;s40;s41;s41;s42;s42;s39;s40;s41;s42;s43;s44;/rC:;-1,1,0;-4,15,0;-3,16,0;3,9,0;3,10,0;3,8,0;3,11,0;3,7,0;3,12,0;3,6,0;2,12,0;3,5,0;1,12,0;3,4,0;0,12,0;6,3,0;8,1,0;-1,9,0;-3,7,0;6,4,0;9,1,0;0,9,0;-3,6,0;6,2,0;7,1,0;-2,9,0;-3,8,0;5,1,0;-3,10,0;3,3,0;-1,12,0;1,1,0;-3,14,0;4,1,0;-3,11,0;0,1,0;-3,15,0;6,5,0;10,1,0;1,9,0;-3,5,0;6,1,0;-3,9,0;3,0,0;-4,12,0;3,2,0;-2,12,0;2,1,0;-3,13,0;3,1,0;-3,12,0;.5,0,0;0,-.5,0;-.5,0,0;-1,1.5,0;-1,.5,0;-1.5,1,0;-4,14.5,0;-4,15.5,0;-4.5,15,0;-3.5,16,0;-2.5,16,0;-3,16.5,0;3.5,9,0;2.5,9,0;2.5,10,0;3.5,10,0;3.5,8,0;2.5,8,0;2.5,11,0;3.5,11,0;3.5,7,0;2.5,7,0;3,12.5,0;3.5,12,0;3.5,6,0;2.5,6,0;2,11.5,0;2,12.5,0;3.5,5,0;2.5,5,0;1,11.5,0;1,12.5,0;3.5,4,0;2.5,4,0;0,11.5,0;0,12.5,0;6.5,3,0;5.5,3,0;8,.5,0;8,1.5,0;-1,8.5,0;-1,9.5,0;-2.5,7,0;-3.5,7,0;5.5,4,0;6.5,4,0;9,1.5,0;9,.5,0;0,9.5,0;0,8.5,0;-3.5,6,0;-2.5,6,0;6.5,2,0;5.5,2,0;7,.5,0;7,1.5,0;-2,8.5,0;-2,9.5,0;-2.5,8,0;-3.5,8,0;5,1.5,0;5,.5,0;-2.5,10,0;-3.5,10,0;3.5,3,0;2.5,3,0;-1,11.5,0;-1,12.5,0;1,1.5,0;1,.5,0;-2.5,14,0;-3.5,14,0;4,.5,0;4,1.5,0;-3.5,11,0;-2.5,11,0;0,1.5,0;-2.5,15,0;5.5,5,0;6.5,5,0;10,.5,0;10,1.5,0;1,9.5,0;1,8.5,0;-3.5,5,0;-2.5,5,0;6,5.5,0;10.5,1,0;1.5,9,0;-3,4.5,0;6,.5,0;-3.5,9,0;
Duplicates	CHEMBL5194937_m1_s0_p7;CHEMBL5222344_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194937_m1_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194937_m1_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194937_m1_s0_p7.sdf