CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196351_m2_s0_p0 (2539127)

Formula C₂₅H₄₈N₃O₄P

MW 485.65

InChIKey UUOJTPTXBVOHHO-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 81

Number_Heavy_Atoms 33

Number_Rings 1

Number_Bonds 81

Rotat_Bonds 23

Unbranched_Chain 9

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 4.82

logP 6.1902

PSA 109.85

MR 138.163

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -218.1728

PM7_Total_Energy_ev -5635.48836

PM7_Electronic_Energy_ev -57018.28684

PM7_Dipole_Debye 2.02229

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.731

PM7_LUMO_Energy_ev -0.314

PM7_COSMO_Area_square_ang 510.62

PM7_COSMO_Volue_cubic_ang 676.99

PM7_Electron_Affinity_ev 0.314

PM7_Ionization_Energy_ev 8.731

PM7_Energy_Gap_ev 8.417

PM7_Global_Hardness_ev 4.2085

PM7_Global_Softness_ev 0.23761435190685518

PM7_Chemical_Potential_ev -4.5225

PM7_Electronigativity_ev 4.5225

PM7_Back_Donation_Energy_ev -1.052125

PM7_Electrophilicity_ev 2.429963912320304

OPENEYE_Name ~{N}'-(3-aminopropyl)-~{N}'-[2-[2-benzyloxyethoxy(octoxy)phosphoryl]ethyl]propane-1,3-diamine

SMILES c1ccc(cc1)COCCOP(=O)(CCN(CCCN)CCCN)OCCCCCCCC

Canonical_SMILES CCCCCCCCO[P@@](=O)(CCN(CCCN)CCCN)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

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/t33-/m0/s1

AuxInfo 1/0/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)/rA:81cCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;-1.7321,12.0104,0;1.7321,12.0104,0;-2.5981,12.5104,0;2.5981,12.5104,0;-.866,11.5104,0;.866,11.5104,0;0,10.0104,0;-2,8.0104,0;0,5.0104,0;0,6.0104,0;0,9.0104,0;-3.4641,13.0104,0;3.4641,13.0104,0;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;-1.4821,12.4434,0;-1.9821,11.5774,0;1.9821,11.5774,0;1.4821,12.4434,0;-2.8481,12.0774,0;-2.3481,12.9434,0;2.3481,12.9434,0;2.8481,12.0774,0;-.616,11.9434,0;-1.116,11.0774,0;1.116,11.0774,0;.616,11.9434,0;-.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;-3.8971,12.7604,0;-3.4641,13.5104,0;3.4641,13.5104,0;3.8971,12.7604,0;

Duplicates CHEMBL5196351_m2_s0_p0;CHEMBL5222170_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196351_m2_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196351_m2_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196351_m2_s0_p0.sdf

Formula	C₂₅H₄₈N₃O₄P
MW	485.65
InChIKey	UUOJTPTXBVOHHO-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	81
Number_Heavy_Atoms	33
Number_Rings	1
Number_Bonds	81
Rotat_Bonds	23
Unbranched_Chain	9
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	4.82
logP	6.1902
PSA	109.85
MR	138.163
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-218.1728
PM7_Total_Energy_ev	-5635.48836
PM7_Electronic_Energy_ev	-57018.28684
PM7_Dipole_Debye	2.02229
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.731
PM7_LUMO_Energy_ev	-0.314
PM7_COSMO_Area_square_ang	510.62
PM7_COSMO_Volue_cubic_ang	676.99
PM7_Electron_Affinity_ev	0.314
PM7_Ionization_Energy_ev	8.731
PM7_Energy_Gap_ev	8.417
PM7_Global_Hardness_ev	4.2085
PM7_Global_Softness_ev	0.23761435190685518
PM7_Chemical_Potential_ev	-4.5225
PM7_Electronigativity_ev	4.5225
PM7_Back_Donation_Energy_ev	-1.052125
PM7_Electrophilicity_ev	2.429963912320304
OPENEYE_Name	~{N}'-(3-aminopropyl)-~{N}'-[2-[2-benzyloxyethoxy(octoxy)phosphoryl]ethyl]propane-1,3-diamine
SMILES	c1ccc(cc1)COCCOP(=O)(CCN(CCCN)CCCN)OCCCCCCCC
Canonical_SMILES	CCCCCCCCO[P@@](=O)(CCN(CCCN)CCCN)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
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/t33-/m0/s1
AuxInfo	1/0/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)/rA:81cCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;-1.7321,12.0104,0;1.7321,12.0104,0;-2.5981,12.5104,0;2.5981,12.5104,0;-.866,11.5104,0;.866,11.5104,0;0,10.0104,0;-2,8.0104,0;0,5.0104,0;0,6.0104,0;0,9.0104,0;-3.4641,13.0104,0;3.4641,13.0104,0;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;-1.4821,12.4434,0;-1.9821,11.5774,0;1.9821,11.5774,0;1.4821,12.4434,0;-2.8481,12.0774,0;-2.3481,12.9434,0;2.3481,12.9434,0;2.8481,12.0774,0;-.616,11.9434,0;-1.116,11.0774,0;1.116,11.0774,0;.616,11.9434,0;-.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;-3.8971,12.7604,0;-3.4641,13.5104,0;3.4641,13.5104,0;3.8971,12.7604,0;
Duplicates	CHEMBL5196351_m2_s0_p0;CHEMBL5222170_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196351_m2_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196351_m2_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196250-0005196499/CHEMBL5196351_m2_s0_p0.sdf