CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196351_m2_s0_p7 (2539128)

Formula C₂₅H₅₁N₃O₄P

MW 488.67

InChIKey UUOJTPTXBVOHHO-RIYDMCESNA-Q

Entry_Date 2023-09-01

Net_Charge 3

Number_Atoms 84

Number_Heavy_Atoms 33

Number_Rings 1

Number_Bonds 84

Rotat_Bonds 23

Unbranched_Chain 9

Chiral_Centers 0

ONatoms 7

HB_Donor 3

HB_Acceptor 1

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 4.82

logP 1.9389

PSA 114.29

MR 141.936

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 364.51647

PM7_Total_Energy_ev -5650.20338

PM7_Electronic_Energy_ev -58184.06487

PM7_Dipole_Debye 32.25812

PM7_Point_Group C1

PM7_HOMO_Energy_ev -16.256

PM7_LUMO_Energy_ev -9.078

PM7_COSMO_Area_square_ang 534.33

PM7_COSMO_Volue_cubic_ang 680.47

PM7_Electron_Affinity_ev 9.078

PM7_Ionization_Energy_ev 16.256

PM7_Energy_Gap_ev 7.178

PM7_Global_Hardness_ev 3.589

PM7_Global_Softness_ev 0.27862914460852606

PM7_Chemical_Potential_ev -12.667

PM7_Electronigativity_ev 12.667

PM7_Back_Donation_Energy_ev -0.89725

PM7_Electrophilicity_ev 22.35342560601839

OPENEYE_Name bis(3-azaniumylpropyl)-[2-[2-benzyloxyethoxy(octoxy)phosphoryl]ethyl]ammonium

SMILES c1ccc(cc1)COCCOP(=O)(CC[NH+](CCC[NH3+])CCC[NH3+])OCCCCCCCC

Canonical_SMILES CCCCCCCCO[P@@](=O)(CC[NH+](CCC[NH3+])CCC[NH3+])OCCOCc1ccccc1

InChI 1/C25H48N3O4P/c1-2-3-4-5-6-10-20-31-33(29,23-19-28(17-11-15-26)18-12-16-27)32-22-21-30-24-25-13-8-7-9-14-25/h7-9,13-14H,2-6,10-12,15-24,26-27H2,1H3/p+3/fC25H51N3O4P/h26-28H/q+3

InChI_3D 1S/C25H48N3O4P/c1-2-3-4-5-6-10-20-31-33(29,23-19-28(17-11-15-26)18-12-16-27)32-22-21-30-24-25-13-8-7-9-14-25/h7-9,13-14H,2-6,10-12,15-24,26-27H2,1H3/p+3/t33-/m0/s1

AuxInfo 1/1/N:7,9,10,11,12,13,1,2,3,14,15,16,4,5,17,18,19,20,21,22,23,24,25,8,6,26,27,28,29,30,31,32,33/E:(8,9)(11,12)(13,14)(15,16)(17,18)(26,27)/F:m/E:m/rA:84cCCCCCCCCCCCCCCCCCCCCCCCCCN+N+N+OOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s6;s7;s9;s10;s11;s12;s13;;;s15;s16;s15;s16;;s14;;s23;s21;s17;s18;s19s20s21;;s8s23;s22;s24;s25d29s31s32;s1;s2;s3;s4;s5;s7;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;s26;s27;s28;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-9,8.0104,0;0,3.0104,0;-8,8.0104,0;-7,8.0104,0;-6,8.0104,0;-5,8.0104,0;-4,8.0104,0;-3,8.0104,0;-2,11.0104,0;0,13.0104,0;-3,11.0104,0;-1,13.0104,0;-1,11.0104,0;0,12.0104,0;0,10.0104,0;-2,8.0104,0;0,5.0104,0;0,6.0104,0;0,9.0104,0;-4,11.0104,0;-2,13.0104,0;0,11.0104,0;1,8.0104,0;0,4.0104,0;-1,8.0104,0;0,7.0104,0;0,8.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-9,7.5104,0;-9,8.5104,0;-9.5,8.0104,0;-.5,3.0104,0;.5,3.0104,0;-8,8.5104,0;-8,7.5104,0;-7,8.5104,0;-7,7.5104,0;-6,8.5104,0;-6,7.5104,0;-5,8.5104,0;-5,7.5104,0;-4,8.5104,0;-4,7.5104,0;-3,8.5104,0;-3,7.5104,0;-2,11.5104,0;-2,10.5104,0;.5,13.0104,0;0,13.5104,0;-3,10.5104,0;-3,11.5104,0;-1,12.5104,0;-1,13.5104,0;-1,11.5104,0;-1,10.5104,0;.5,12.0104,0;-.5,12.0104,0;-.5,10.0104,0;.5,10.0104,0;-2,8.5104,0;-2,7.5104,0;.5,5.0104,0;-.5,5.0104,0;-.5,6.0104,0;.5,6.0104,0;.5,9.0104,0;-.5,9.0104,0;-4,10.5104,0;-4,11.5104,0;-2,12.5104,0;-2,13.5104,0;-4.5,11.0104,0;-2.5,13.0104,0;.5,11.0104,0;

Duplicates CHEMBL5196351_m2_s0_p7;CHEMBL5222170_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196351_m2_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196351_m2_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196351_m2_s0_p7.sdf

Formula	C₂₅H₅₁N₃O₄P
MW	488.67
InChIKey	UUOJTPTXBVOHHO-RIYDMCESNA-Q
Entry_Date	2023-09-01
Net_Charge	3
Number_Atoms	84
Number_Heavy_Atoms	33
Number_Rings	1
Number_Bonds	84
Rotat_Bonds	23
Unbranched_Chain	9
Chiral_Centers	0
ONatoms	7
HB_Donor	3
HB_Acceptor	1
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	4.82
logP	1.9389
PSA	114.29
MR	141.936
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	364.51647
PM7_Total_Energy_ev	-5650.20338
PM7_Electronic_Energy_ev	-58184.06487
PM7_Dipole_Debye	32.25812
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-16.256
PM7_LUMO_Energy_ev	-9.078
PM7_COSMO_Area_square_ang	534.33
PM7_COSMO_Volue_cubic_ang	680.47
PM7_Electron_Affinity_ev	9.078
PM7_Ionization_Energy_ev	16.256
PM7_Energy_Gap_ev	7.178
PM7_Global_Hardness_ev	3.589
PM7_Global_Softness_ev	0.27862914460852606
PM7_Chemical_Potential_ev	-12.667
PM7_Electronigativity_ev	12.667
PM7_Back_Donation_Energy_ev	-0.89725
PM7_Electrophilicity_ev	22.35342560601839
OPENEYE_Name	bis(3-azaniumylpropyl)-[2-[2-benzyloxyethoxy(octoxy)phosphoryl]ethyl]ammonium
SMILES	c1ccc(cc1)COCCOP(=O)(CC[NH+](CCC[NH3+])CCC[NH3+])OCCCCCCCC
Canonical_SMILES	CCCCCCCCO[P@@](=O)(CC[NH+](CCC[NH3+])CCC[NH3+])OCCOCc1ccccc1
InChI	1/C25H48N3O4P/c1-2-3-4-5-6-10-20-31-33(29,23-19-28(17-11-15-26)18-12-16-27)32-22-21-30-24-25-13-8-7-9-14-25/h7-9,13-14H,2-6,10-12,15-24,26-27H2,1H3/p+3/fC25H51N3O4P/h26-28H/q+3
InChI_3D	1S/C25H48N3O4P/c1-2-3-4-5-6-10-20-31-33(29,23-19-28(17-11-15-26)18-12-16-27)32-22-21-30-24-25-13-8-7-9-14-25/h7-9,13-14H,2-6,10-12,15-24,26-27H2,1H3/p+3/t33-/m0/s1
AuxInfo	1/1/N:7,9,10,11,12,13,1,2,3,14,15,16,4,5,17,18,19,20,21,22,23,24,25,8,6,26,27,28,29,30,31,32,33/E:(8,9)(11,12)(13,14)(15,16)(17,18)(26,27)/F:m/E:m/rA:84cCCCCCCCCCCCCCCCCCCCCCCCCCN+N+N+OOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s6;s7;s9;s10;s11;s12;s13;;;s15;s16;s15;s16;;s14;;s23;s21;s17;s18;s19s20s21;;s8s23;s22;s24;s25d29s31s32;s1;s2;s3;s4;s5;s7;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;s26;s27;s28;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-9,8.0104,0;0,3.0104,0;-8,8.0104,0;-7,8.0104,0;-6,8.0104,0;-5,8.0104,0;-4,8.0104,0;-3,8.0104,0;-2,11.0104,0;0,13.0104,0;-3,11.0104,0;-1,13.0104,0;-1,11.0104,0;0,12.0104,0;0,10.0104,0;-2,8.0104,0;0,5.0104,0;0,6.0104,0;0,9.0104,0;-4,11.0104,0;-2,13.0104,0;0,11.0104,0;1,8.0104,0;0,4.0104,0;-1,8.0104,0;0,7.0104,0;0,8.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-9,7.5104,0;-9,8.5104,0;-9.5,8.0104,0;-.5,3.0104,0;.5,3.0104,0;-8,8.5104,0;-8,7.5104,0;-7,8.5104,0;-7,7.5104,0;-6,8.5104,0;-6,7.5104,0;-5,8.5104,0;-5,7.5104,0;-4,8.5104,0;-4,7.5104,0;-3,8.5104,0;-3,7.5104,0;-2,11.5104,0;-2,10.5104,0;.5,13.0104,0;0,13.5104,0;-3,10.5104,0;-3,11.5104,0;-1,12.5104,0;-1,13.5104,0;-1,11.5104,0;-1,10.5104,0;.5,12.0104,0;-.5,12.0104,0;-.5,10.0104,0;.5,10.0104,0;-2,8.5104,0;-2,7.5104,0;.5,5.0104,0;-.5,5.0104,0;-.5,6.0104,0;.5,6.0104,0;.5,9.0104,0;-.5,9.0104,0;-4,10.5104,0;-4,11.5104,0;-2,12.5104,0;-2,13.5104,0;-4.5,11.0104,0;-2.5,13.0104,0;.5,11.0104,0;
Duplicates	CHEMBL5196351_m2_s0_p7;CHEMBL5222170_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196351_m2_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196351_m2_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196351_m2_s0_p7.sdf