CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196021_m1_s0_p0 (2538779)

Formula C₃₂H₇₄N₆O₆P₂

MW 700.92

InChIKey QXEIYVDZUAMLMO-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 120

Number_Heavy_Atoms 46

Number_Rings 0

Number_Bonds 119

Rotat_Bonds 37

Unbranched_Chain 10

Chiral_Centers 0

ONatoms 12

HB_Donor 4

HB_Acceptor 2

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 12

Lipinski_Violations 2

XLogP3 0

XLogP 4.9

logP 8.1802

PSA 201.24

MR 194.227

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -398.39678

PM7_Total_Energy_ev -8173.8163

PM7_Electronic_Energy_ev -95782.51658

PM7_Dipole_Debye 3.32393

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.937

PM7_LUMO_Energy_ev -0.309

PM7_COSMO_Area_square_ang 754.67

PM7_COSMO_Volue_cubic_ang 975.38

PM7_Electron_Affinity_ev 0.309

PM7_Ionization_Energy_ev 8.937

PM7_Energy_Gap_ev 8.628

PM7_Global_Hardness_ev 4.314

PM7_Global_Softness_ev 0.23180343069077422

PM7_Chemical_Potential_ev -4.623

PM7_Electronigativity_ev 4.623

PM7_Back_Donation_Energy_ev -1.0785

PM7_Electrophilicity_ev 2.477066411682893

OPENEYE_Name ~{N}'-(3-aminopropyl)-~{N}'-[2-[8-[2-[bis(3-aminopropyl)amino]ethyl-butoxy-phosphoryl]oxyoctoxy-butoxy-phosphoryl]ethyl]propane-1,3-diamine

SMILES CCCCOP(=O)(CCN(CCCN)CCCN)OCCCCCCCCOP(=O)(CCN(CCCN)CCCN)OCCCC

Canonical_SMILES CCCCO[P@](=O)(CCN(CCCN)CCCN)OCCCCCCCCO[P@](=O)(CCN(CCCN)CCCN)OCCCC

InChI 1/C32H74N6O6P2/c1-3-5-27-41-45(39,31-25-37(21-13-17-33)22-14-18-34)43-29-11-9-7-8-10-12-30-44-46(40,42-28-6-4-2)32-26-38(23-15-19-35)24-16-20-36/h3-36H2,1-2H3

InChI_3D 1S/C32H74N6O6P2/c1-3-5-27-41-45(39,31-25-37(21-13-17-33)22-14-18-34)43-29-11-9-7-8-10-12-30-44-46(40,42-28-6-4-2)32-26-38(23-15-19-35)24-16-20-36/h3-36H2,1-2H3/t45-,46+

AuxInfo 1/0/N:1,2,3,4,9,10,5,6,7,8,11,12,13,14,15,16,17,18,19,20,21,22,23,24,25,26,27,28,29,30,31,32,33,34,35,36,37,38,39,40,41,42,43,44,45,46/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)/rA:120cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOOPPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;;s5;s5;s6;s3;s4;s7;s8;;;;;s13;s14;s15;s16;s13;s14;s15;s16;;;s9;s10;s11;s12;s25;s26;s17;s18;s19;s20;s21s22s25;s23s24s26;;;s27;s28;s29;s30;s31d39s41s43;s32d40s42s44;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;/rC:;-11,10,0;0,1,0;-11,9,0;-5,5,0;-6,5,0;-4,5,0;-7,5,0;0,2,0;-11,8,0;-3,5,0;-8,5,0;4,3.2679,0;4,6.7321,0;-15,6.7321,0;-15,3.2679,0;4.5,2.4019,0;4.5,7.5981,0;-15.5,7.5981,0;-15.5,2.4019,0;3.5,4.134,0;3.5,5.866,0;-14.5,5.866,0;-14.5,4.134,0;2,5,0;-13,5,0;0,3,0;-11,7,0;-2,5,0;-9,5,0;1,5,0;-12,5,0;5,1.5359,0;5,8.4641,0;-16,8.4641,0;-16,1.5359,0;3,5,0;-14,5,0;0,6,0;-11,4,0;0,4,0;-11,6,0;-1,5,0;-10,5,0;0,5,0;-11,5,0;.5,0,0;0,-.5,0;-.5,0,0;-10.5,10,0;-11.5,10,0;-11,10.5,0;-.5,1,0;.5,1,0;-11.5,9,0;-10.5,9,0;-5,4.5,0;-5,5.5,0;-6,5.5,0;-6,4.5,0;-4,4.5,0;-4,5.5,0;-7,5.5,0;-7,4.5,0;.5,2,0;-.5,2,0;-11.5,8,0;-10.5,8,0;-3,4.5,0;-3,5.5,0;-8,5.5,0;-8,4.5,0;4.433,3.5179,0;3.567,3.0179,0;3.567,6.9821,0;4.433,6.4821,0;-15.433,6.4821,0;-14.567,6.9821,0;-14.567,3.0179,0;-15.433,3.5179,0;4.067,2.1519,0;4.933,2.6519,0;4.933,7.3481,0;4.067,7.8481,0;-15.067,7.8481,0;-15.933,7.3481,0;-15.933,2.6519,0;-15.067,2.1519,0;3.933,4.384,0;3.067,3.884,0;3.067,6.116,0;3.933,5.616,0;-14.933,5.616,0;-14.067,6.116,0;-14.067,3.884,0;-14.933,4.384,0;2,4.5,0;2,5.5,0;-13,5.5,0;-13,4.5,0;.5,3,0;-.5,3,0;-11.5,7,0;-10.5,7,0;-2,4.5,0;-2,5.5,0;-9,5.5,0;-9,4.5,0;1,5.5,0;1,4.5,0;-12,4.5,0;-12,5.5,0;4.75,1.1029,0;5.5,1.5359,0;5.5,8.4641,0;4.75,8.8971,0;-15.75,8.8971,0;-16.5,8.4641,0;-16.5,1.5359,0;-15.75,1.1029,0;

Duplicates CHEMBL5196021_m1_s0_p0;CHEMBL5222153_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196021_m1_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196021_m1_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196021_m1_s0_p0.sdf

Formula	C₃₂H₇₄N₆O₆P₂
MW	700.92
InChIKey	QXEIYVDZUAMLMO-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	120
Number_Heavy_Atoms	46
Number_Rings	0
Number_Bonds	119
Rotat_Bonds	37
Unbranched_Chain	10
Chiral_Centers	0
ONatoms	12
HB_Donor	4
HB_Acceptor	2
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	12
Lipinski_Violations	2
XLogP3	0
XLogP	4.9
logP	8.1802
PSA	201.24
MR	194.227
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-398.39678
PM7_Total_Energy_ev	-8173.8163
PM7_Electronic_Energy_ev	-95782.51658
PM7_Dipole_Debye	3.32393
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.937
PM7_LUMO_Energy_ev	-0.309
PM7_COSMO_Area_square_ang	754.67
PM7_COSMO_Volue_cubic_ang	975.38
PM7_Electron_Affinity_ev	0.309
PM7_Ionization_Energy_ev	8.937
PM7_Energy_Gap_ev	8.628
PM7_Global_Hardness_ev	4.314
PM7_Global_Softness_ev	0.23180343069077422
PM7_Chemical_Potential_ev	-4.623
PM7_Electronigativity_ev	4.623
PM7_Back_Donation_Energy_ev	-1.0785
PM7_Electrophilicity_ev	2.477066411682893
OPENEYE_Name	~{N}'-(3-aminopropyl)-~{N}'-[2-[8-[2-[bis(3-aminopropyl)amino]ethyl-butoxy-phosphoryl]oxyoctoxy-butoxy-phosphoryl]ethyl]propane-1,3-diamine
SMILES	CCCCOP(=O)(CCN(CCCN)CCCN)OCCCCCCCCOP(=O)(CCN(CCCN)CCCN)OCCCC
Canonical_SMILES	CCCCO[P@](=O)(CCN(CCCN)CCCN)OCCCCCCCCO[P@](=O)(CCN(CCCN)CCCN)OCCCC
InChI	1/C32H74N6O6P2/c1-3-5-27-41-45(39,31-25-37(21-13-17-33)22-14-18-34)43-29-11-9-7-8-10-12-30-44-46(40,42-28-6-4-2)32-26-38(23-15-19-35)24-16-20-36/h3-36H2,1-2H3
InChI_3D	1S/C32H74N6O6P2/c1-3-5-27-41-45(39,31-25-37(21-13-17-33)22-14-18-34)43-29-11-9-7-8-10-12-30-44-46(40,42-28-6-4-2)32-26-38(23-15-19-35)24-16-20-36/h3-36H2,1-2H3/t45-,46+
AuxInfo	1/0/N:1,2,3,4,9,10,5,6,7,8,11,12,13,14,15,16,17,18,19,20,21,22,23,24,25,26,27,28,29,30,31,32,33,34,35,36,37,38,39,40,41,42,43,44,45,46/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)/rA:120cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOOPPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;;s5;s5;s6;s3;s4;s7;s8;;;;;s13;s14;s15;s16;s13;s14;s15;s16;;;s9;s10;s11;s12;s25;s26;s17;s18;s19;s20;s21s22s25;s23s24s26;;;s27;s28;s29;s30;s31d39s41s43;s32d40s42s44;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;/rC:;-11,10,0;0,1,0;-11,9,0;-5,5,0;-6,5,0;-4,5,0;-7,5,0;0,2,0;-11,8,0;-3,5,0;-8,5,0;4,3.2679,0;4,6.7321,0;-15,6.7321,0;-15,3.2679,0;4.5,2.4019,0;4.5,7.5981,0;-15.5,7.5981,0;-15.5,2.4019,0;3.5,4.134,0;3.5,5.866,0;-14.5,5.866,0;-14.5,4.134,0;2,5,0;-13,5,0;0,3,0;-11,7,0;-2,5,0;-9,5,0;1,5,0;-12,5,0;5,1.5359,0;5,8.4641,0;-16,8.4641,0;-16,1.5359,0;3,5,0;-14,5,0;0,6,0;-11,4,0;0,4,0;-11,6,0;-1,5,0;-10,5,0;0,5,0;-11,5,0;.5,0,0;0,-.5,0;-.5,0,0;-10.5,10,0;-11.5,10,0;-11,10.5,0;-.5,1,0;.5,1,0;-11.5,9,0;-10.5,9,0;-5,4.5,0;-5,5.5,0;-6,5.5,0;-6,4.5,0;-4,4.5,0;-4,5.5,0;-7,5.5,0;-7,4.5,0;.5,2,0;-.5,2,0;-11.5,8,0;-10.5,8,0;-3,4.5,0;-3,5.5,0;-8,5.5,0;-8,4.5,0;4.433,3.5179,0;3.567,3.0179,0;3.567,6.9821,0;4.433,6.4821,0;-15.433,6.4821,0;-14.567,6.9821,0;-14.567,3.0179,0;-15.433,3.5179,0;4.067,2.1519,0;4.933,2.6519,0;4.933,7.3481,0;4.067,7.8481,0;-15.067,7.8481,0;-15.933,7.3481,0;-15.933,2.6519,0;-15.067,2.1519,0;3.933,4.384,0;3.067,3.884,0;3.067,6.116,0;3.933,5.616,0;-14.933,5.616,0;-14.067,6.116,0;-14.067,3.884,0;-14.933,4.384,0;2,4.5,0;2,5.5,0;-13,5.5,0;-13,4.5,0;.5,3,0;-.5,3,0;-11.5,7,0;-10.5,7,0;-2,4.5,0;-2,5.5,0;-9,5.5,0;-9,4.5,0;1,5.5,0;1,4.5,0;-12,4.5,0;-12,5.5,0;4.75,1.1029,0;5.5,1.5359,0;5.5,8.4641,0;4.75,8.8971,0;-15.75,8.8971,0;-16.5,8.4641,0;-16.5,1.5359,0;-15.75,1.1029,0;
Duplicates	CHEMBL5196021_m1_s0_p0;CHEMBL5222153_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196021_m1_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196021_m1_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196000-0005196249/CHEMBL5196021_m1_s0_p0.sdf