CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199212_m3_s0_p7 (2542164)

Formula C₂₅H₅₉N₃O₃P

MW 480.73

InChIKey HBQBHYQBGHYNAQ-WITKSYSFNA-Q

Entry_Date 2023-10-01

Net_Charge 3

Number_Atoms 91

Number_Heavy_Atoms 32

Number_Rings 0

Number_Bonds 90

Rotat_Bonds 26

Unbranched_Chain 16

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 1

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 1

XLogP3 0

XLogP 7.02

logP 3.4727

PSA 105.06

MR 145.206

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 328.35923

PM7_Total_Energy_ev -5464.95708

PM7_Electronic_Energy_ev -52184.57838

PM7_Dipole_Debye 83.12563

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.626

PM7_LUMO_Energy_ev -9.218

PM7_COSMO_Area_square_ang 593.93

PM7_COSMO_Volue_cubic_ang 679.52

PM7_Electron_Affinity_ev 9.218

PM7_Ionization_Energy_ev 13.626

PM7_Energy_Gap_ev 4.408

PM7_Global_Hardness_ev 2.204

PM7_Global_Softness_ev 0.4537205081669691

PM7_Chemical_Potential_ev -11.422

PM7_Electronigativity_ev 11.422

PM7_Back_Donation_Energy_ev -0.551

PM7_Electrophilicity_ev 29.596661524500906

OPENEYE_Name bis(3-azaniumylpropyl)-[2-[ethoxy(pentadecoxy)phosphoryl]ethyl]ammonium

SMILES CCCCCCCCCCCCCCCOP(=O)(CC[NH+](CCC[NH3+])CCC[NH3+])OCC

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

InChI 1/C25H56N3O3P/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-24-31-32(29,30-4-2)25-23-28(21-17-19-26)22-18-20-27/h3-27H2,1-2H3/p+3/fC25H59N3O3P/h26-28H/q+3

InChI_3D 1S/C25H56N3O3P/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-24-31-32(29,30-4-2)25-23-28(21-17-19-26)22-18-20-27/h3-27H2,1-2H3/p+3/t32-/m1/s1

AuxInfo 1/1/N:1,2,3,23,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22,24,25,26,27,28,29,30,31,32/E:(17,18)(19,20)(21,22)(26,27)/F:m/E:m/rA:91cCCCCCCCCCCCCCCCCCCCCCCCCCN+N+N+OOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;;;s16;s17;s16;s17;;s2;s15;s22;s18;s19;s20s21s22;;s23;s24;s25d29s30s31;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;s26;s27;s28;/rC:;-12,7,0;0,1,0;0,2,0;0,3,0;0,4,0;-1,4,0;-2,4,0;-3,4,0;-4,4,0;-5,4,0;-6,4,0;-7,4,0;-8,4,0;-9,4,0;-15,6,0;-17,4,0;-15,7,0;-18,4,0;-15,5,0;-16,4,0;-14,4,0;-12,6,0;-10,4,0;-13,4,0;-15,8,0;-19,4,0;-15,4,0;-12,3,0;-12,5,0;-11,4,0;-12,4,0;.5,0,0;0,-.5,0;-.5,0,0;-11.5,7,0;-12.5,7,0;-12,7.5,0;-.5,1,0;.5,1,0;-.5,2,0;.5,2,0;-.5,3,0;.5,3,0;0,4.5,0;.5,4,0;-1,3.5,0;-1,4.5,0;-2,3.5,0;-2,4.5,0;-3,4.5,0;-3,3.5,0;-4,4.5,0;-4,3.5,0;-5,4.5,0;-5,3.5,0;-6,4.5,0;-6,3.5,0;-7,4.5,0;-7,3.5,0;-8,4.5,0;-8,3.5,0;-9,4.5,0;-9,3.5,0;-15.5,6,0;-14.5,6,0;-17,3.5,0;-17,4.5,0;-14.5,7,0;-15.5,7,0;-18,4.5,0;-18,3.5,0;-15.5,5,0;-14.5,5,0;-16,3.5,0;-16,4.5,0;-14,4.5,0;-14,3.5,0;-12.5,6,0;-11.5,6,0;-10,4.5,0;-10,3.5,0;-13,3.5,0;-13,4.5,0;-14.5,8,0;-15.5,8,0;-19,4.5,0;-19,3.5,0;-15,8.5,0;-19.5,4,0;-15,3.5,0;

Duplicates CHEMBL5199212_m3_s0_p7;CHEMBL5222603_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199212_m3_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199212_m3_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199212_m3_s0_p7.sdf

Formula	C₂₅H₅₉N₃O₃P
MW	480.73
InChIKey	HBQBHYQBGHYNAQ-WITKSYSFNA-Q
Entry_Date	2023-10-01
Net_Charge	3
Number_Atoms	91
Number_Heavy_Atoms	32
Number_Rings	0
Number_Bonds	90
Rotat_Bonds	26
Unbranched_Chain	16
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	1
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	1
XLogP3	0
XLogP	7.02
logP	3.4727
PSA	105.06
MR	145.206
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	328.35923
PM7_Total_Energy_ev	-5464.95708
PM7_Electronic_Energy_ev	-52184.57838
PM7_Dipole_Debye	83.12563
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.626
PM7_LUMO_Energy_ev	-9.218
PM7_COSMO_Area_square_ang	593.93
PM7_COSMO_Volue_cubic_ang	679.52
PM7_Electron_Affinity_ev	9.218
PM7_Ionization_Energy_ev	13.626
PM7_Energy_Gap_ev	4.408
PM7_Global_Hardness_ev	2.204
PM7_Global_Softness_ev	0.4537205081669691
PM7_Chemical_Potential_ev	-11.422
PM7_Electronigativity_ev	11.422
PM7_Back_Donation_Energy_ev	-0.551
PM7_Electrophilicity_ev	29.596661524500906
OPENEYE_Name	bis(3-azaniumylpropyl)-[2-[ethoxy(pentadecoxy)phosphoryl]ethyl]ammonium
SMILES	CCCCCCCCCCCCCCCOP(=O)(CC[NH+](CCC[NH3+])CCC[NH3+])OCC
Canonical_SMILES	CCCCCCCCCCCCCCCO[P@@](=O)(CC[NH+](CCC[NH3+])CCC[NH3+])OCC
InChI	1/C25H56N3O3P/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-24-31-32(29,30-4-2)25-23-28(21-17-19-26)22-18-20-27/h3-27H2,1-2H3/p+3/fC25H59N3O3P/h26-28H/q+3
InChI_3D	1S/C25H56N3O3P/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-24-31-32(29,30-4-2)25-23-28(21-17-19-26)22-18-20-27/h3-27H2,1-2H3/p+3/t32-/m1/s1
AuxInfo	1/1/N:1,2,3,23,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22,24,25,26,27,28,29,30,31,32/E:(17,18)(19,20)(21,22)(26,27)/F:m/E:m/rA:91cCCCCCCCCCCCCCCCCCCCCCCCCCN+N+N+OOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;;;s16;s17;s16;s17;;s2;s15;s22;s18;s19;s20s21s22;;s23;s24;s25d29s30s31;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;s26;s27;s28;/rC:;-12,7,0;0,1,0;0,2,0;0,3,0;0,4,0;-1,4,0;-2,4,0;-3,4,0;-4,4,0;-5,4,0;-6,4,0;-7,4,0;-8,4,0;-9,4,0;-15,6,0;-17,4,0;-15,7,0;-18,4,0;-15,5,0;-16,4,0;-14,4,0;-12,6,0;-10,4,0;-13,4,0;-15,8,0;-19,4,0;-15,4,0;-12,3,0;-12,5,0;-11,4,0;-12,4,0;.5,0,0;0,-.5,0;-.5,0,0;-11.5,7,0;-12.5,7,0;-12,7.5,0;-.5,1,0;.5,1,0;-.5,2,0;.5,2,0;-.5,3,0;.5,3,0;0,4.5,0;.5,4,0;-1,3.5,0;-1,4.5,0;-2,3.5,0;-2,4.5,0;-3,4.5,0;-3,3.5,0;-4,4.5,0;-4,3.5,0;-5,4.5,0;-5,3.5,0;-6,4.5,0;-6,3.5,0;-7,4.5,0;-7,3.5,0;-8,4.5,0;-8,3.5,0;-9,4.5,0;-9,3.5,0;-15.5,6,0;-14.5,6,0;-17,3.5,0;-17,4.5,0;-14.5,7,0;-15.5,7,0;-18,4.5,0;-18,3.5,0;-15.5,5,0;-14.5,5,0;-16,3.5,0;-16,4.5,0;-14,4.5,0;-14,3.5,0;-12.5,6,0;-11.5,6,0;-10,4.5,0;-10,3.5,0;-13,3.5,0;-13,4.5,0;-14.5,8,0;-15.5,8,0;-19,4.5,0;-19,3.5,0;-15,8.5,0;-19.5,4,0;-15,3.5,0;
Duplicates	CHEMBL5199212_m3_s0_p7;CHEMBL5222603_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199212_m3_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199212_m3_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199000-0005199249/CHEMBL5199212_m3_s0_p7.sdf