CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186776_m2_s0_p0 (2528646)

Formula C₃₆H₈₂N₆O₆P₂

MW 757.03

InChIKey GIACOGPBPHSGFY-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 132

Number_Heavy_Atoms 50

Number_Rings 0

Number_Bonds 131

Rotat_Bonds 39

Unbranched_Chain 14

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 3

XLogP3 0

XLogP 6.4

logP 9.4524

PSA 201.24

MR 213.455

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -409.80847

PM7_Total_Energy_ev -8773.25231

PM7_Electronic_Energy_ev -103329.36856

PM7_Dipole_Debye 0.76858

PM7_Point_Group C2

PM7_HOMO_Energy_ev -8.921

PM7_LUMO_Energy_ev -0.332

PM7_COSMO_Area_square_ang 818.28

PM7_COSMO_Volue_cubic_ang 1061.92

PM7_Electron_Affinity_ev 0.332

PM7_Ionization_Energy_ev 8.921

PM7_Energy_Gap_ev 8.589

PM7_Global_Hardness_ev 4.2945

PM7_Global_Softness_ev 0.23285597857724996

PM7_Chemical_Potential_ev -4.6265

PM7_Electronigativity_ev 4.6265

PM7_Back_Donation_Energy_ev -1.073625

PM7_Electrophilicity_ev 2.4920831586913494

OPENEYE_Name ~{N}'-(3-aminopropyl)-~{N}'-[2-[12-[2-[bis(3-aminopropyl)amino]ethyl-isobutoxy-phosphoryl]oxydodecoxy-isobutoxy-phosphoryl]ethyl]propane-1,3-diamine

SMILES CC(C)COP(=O)(CCN(CCCN)CCCN)OCCCCCCCCCCCCOP(=O)(CCN(CCCN)CCCN)OCC(C)C

Canonical_SMILES NCCCN(CC[P@](=O)(OCC(C)C)OCCCCCCCCCCCCO[P@](=O)(CCN(CCCN)CCCN)OCC(C)C)CCCN

InChI 1/C36H82N6O6P2/c1-35(2)33-47-49(43,31-27-41(23-15-19-37)24-16-20-38)45-29-13-11-9-7-5-6-8-10-12-14-30-46-50(44,48-34-36(3)4)32-28-42(25-17-21-39)26-18-22-40/h35-36H,5-34,37-40H2,1-4H3

InChI_3D 1S/C36H82N6O6P2/c1-35(2)33-47-49(43,31-27-41(23-15-19-37)24-16-20-38)45-29-13-11-9-7-5-6-8-10-12-14-30-46-50(44,48-34-36(3)4)32-28-42(25-17-21-39)26-18-22-40/h35-36H,5-34,37-40H2,1-4H3/t49-,50-/m1/s1

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22,23,24,25,26,27,28,29,30,33,34,31,32,35,36,37,38,39,40,41,42,43,44,45,46,47,48,49,50/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)/rA:132cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOOPPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8;s9;s10;s11;s12;;;;;s15;s16;s17;s18;s15;s16;s17;s18;;;s13;s14;;;s27;s28;s1s2s31;s3s4s32;s19;s20;s21;s22;s23s24s27;s25s26s28;;;s29;s30;s31;s32;s33d43s45s47;s34d44s46s48;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;s36;s37;s37;s38;s38;s39;s39;s40;s40;/rC:;1,1,0;-18,3,0;-19,4,0;-7,4,0;-8,4,0;-6,4,0;-9,4,0;-5,4,0;-10,4,0;-4,4,0;-11,4,0;-3,4,0;-12,4,0;-1.7321,8,0;1.7321,8,0;-16.732,8,0;-13.268,8,0;-2.5981,8.5,0;2.5981,8.5,0;-17.5981,8.5,0;-12.4019,8.5,0;-.866,7.5,0;.866,7.5,0;-15.866,7.5,0;-14.134,7.5,0;0,6,0;-15,6,0;-2,4,0;-13,4,0;0,2,0;-17,4,0;0,5,0;-15,5,0;0,1,0;-18,4,0;-3.4641,9,0;3.4641,9,0;-18.4641,9,0;-11.5359,9,0;0,7,0;-15,7,0;1,4,0;-15,3,0;-1,4,0;-14,4,0;0,3,0;-16,4,0;0,4,0;-15,4,0;.5,0,0;0,-.5,0;-.5,0,0;1,.5,0;1,1.5,0;1.5,1,0;-17.5,3,0;-18.5,3,0;-18,2.5,0;-19,3.5,0;-19,4.5,0;-19.5,4,0;-7,4.5,0;-7,3.5,0;-8,3.5,0;-8,4.5,0;-6,4.5,0;-6,3.5,0;-9,3.5,0;-9,4.5,0;-5,4.5,0;-5,3.5,0;-10,3.5,0;-10,4.5,0;-4,4.5,0;-4,3.5,0;-11,3.5,0;-11,4.5,0;-3,4.5,0;-3,3.5,0;-12,3.5,0;-12,4.5,0;-1.4821,8.433,0;-1.9821,7.567,0;1.9821,7.567,0;1.4821,8.433,0;-16.482,8.433,0;-16.982,7.567,0;-13.018,7.567,0;-13.518,8.433,0;-2.8481,8.067,0;-2.3481,8.933,0;2.3481,8.933,0;2.8481,8.067,0;-17.8481,8.067,0;-17.3481,8.933,0;-12.6519,8.933,0;-12.1519,8.067,0;-.616,7.933,0;-1.116,7.067,0;1.116,7.067,0;.616,7.933,0;-15.616,7.933,0;-16.116,7.067,0;-13.884,7.067,0;-14.384,7.933,0;-.5,6,0;.5,6,0;-15.5,6,0;-14.5,6,0;-2,4.5,0;-2,3.5,0;-13,3.5,0;-13,4.5,0;-.5,2,0;.5,2,0;-17,4.5,0;-17,3.5,0;.5,5,0;-.5,5,0;-14.5,5,0;-15.5,5,0;-.5,1,0;-18,4.5,0;-3.8971,8.75,0;-3.4641,9.5,0;3.4641,9.5,0;3.8971,8.75,0;-18.8971,8.75,0;-18.4641,9.5,0;-11.5359,9.5,0;-11.1029,8.75,0;

Duplicates CHEMBL5186776_m2_s0_p0;CHEMBL5222044_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186776_m2_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186776_m2_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186776_m2_s0_p0.sdf

Formula	C₃₆H₈₂N₆O₆P₂
MW	757.03
InChIKey	GIACOGPBPHSGFY-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	132
Number_Heavy_Atoms	50
Number_Rings	0
Number_Bonds	131
Rotat_Bonds	39
Unbranched_Chain	14
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	3
XLogP3	0
XLogP	6.4
logP	9.4524
PSA	201.24
MR	213.455
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-409.80847
PM7_Total_Energy_ev	-8773.25231
PM7_Electronic_Energy_ev	-103329.36856
PM7_Dipole_Debye	0.76858
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-8.921
PM7_LUMO_Energy_ev	-0.332
PM7_COSMO_Area_square_ang	818.28
PM7_COSMO_Volue_cubic_ang	1061.92
PM7_Electron_Affinity_ev	0.332
PM7_Ionization_Energy_ev	8.921
PM7_Energy_Gap_ev	8.589
PM7_Global_Hardness_ev	4.2945
PM7_Global_Softness_ev	0.23285597857724996
PM7_Chemical_Potential_ev	-4.6265
PM7_Electronigativity_ev	4.6265
PM7_Back_Donation_Energy_ev	-1.073625
PM7_Electrophilicity_ev	2.4920831586913494
OPENEYE_Name	~{N}'-(3-aminopropyl)-~{N}'-[2-[12-[2-[bis(3-aminopropyl)amino]ethyl-isobutoxy-phosphoryl]oxydodecoxy-isobutoxy-phosphoryl]ethyl]propane-1,3-diamine
SMILES	CC(C)COP(=O)(CCN(CCCN)CCCN)OCCCCCCCCCCCCOP(=O)(CCN(CCCN)CCCN)OCC(C)C
Canonical_SMILES	NCCCN(CC[P@](=O)(OCC(C)C)OCCCCCCCCCCCCO[P@](=O)(CCN(CCCN)CCCN)OCC(C)C)CCCN
InChI	1/C36H82N6O6P2/c1-35(2)33-47-49(43,31-27-41(23-15-19-37)24-16-20-38)45-29-13-11-9-7-5-6-8-10-12-14-30-46-50(44,48-34-36(3)4)32-28-42(25-17-21-39)26-18-22-40/h35-36H,5-34,37-40H2,1-4H3
InChI_3D	1S/C36H82N6O6P2/c1-35(2)33-47-49(43,31-27-41(23-15-19-37)24-16-20-38)45-29-13-11-9-7-5-6-8-10-12-14-30-46-50(44,48-34-36(3)4)32-28-42(25-17-21-39)26-18-22-40/h35-36H,5-34,37-40H2,1-4H3/t49-,50-/m1/s1
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22,23,24,25,26,27,28,29,30,33,34,31,32,35,36,37,38,39,40,41,42,43,44,45,46,47,48,49,50/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)/rA:132cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOOPPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8;s9;s10;s11;s12;;;;;s15;s16;s17;s18;s15;s16;s17;s18;;;s13;s14;;;s27;s28;s1s2s31;s3s4s32;s19;s20;s21;s22;s23s24s27;s25s26s28;;;s29;s30;s31;s32;s33d43s45s47;s34d44s46s48;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;s36;s37;s37;s38;s38;s39;s39;s40;s40;/rC:;1,1,0;-18,3,0;-19,4,0;-7,4,0;-8,4,0;-6,4,0;-9,4,0;-5,4,0;-10,4,0;-4,4,0;-11,4,0;-3,4,0;-12,4,0;-1.7321,8,0;1.7321,8,0;-16.732,8,0;-13.268,8,0;-2.5981,8.5,0;2.5981,8.5,0;-17.5981,8.5,0;-12.4019,8.5,0;-.866,7.5,0;.866,7.5,0;-15.866,7.5,0;-14.134,7.5,0;0,6,0;-15,6,0;-2,4,0;-13,4,0;0,2,0;-17,4,0;0,5,0;-15,5,0;0,1,0;-18,4,0;-3.4641,9,0;3.4641,9,0;-18.4641,9,0;-11.5359,9,0;0,7,0;-15,7,0;1,4,0;-15,3,0;-1,4,0;-14,4,0;0,3,0;-16,4,0;0,4,0;-15,4,0;.5,0,0;0,-.5,0;-.5,0,0;1,.5,0;1,1.5,0;1.5,1,0;-17.5,3,0;-18.5,3,0;-18,2.5,0;-19,3.5,0;-19,4.5,0;-19.5,4,0;-7,4.5,0;-7,3.5,0;-8,3.5,0;-8,4.5,0;-6,4.5,0;-6,3.5,0;-9,3.5,0;-9,4.5,0;-5,4.5,0;-5,3.5,0;-10,3.5,0;-10,4.5,0;-4,4.5,0;-4,3.5,0;-11,3.5,0;-11,4.5,0;-3,4.5,0;-3,3.5,0;-12,3.5,0;-12,4.5,0;-1.4821,8.433,0;-1.9821,7.567,0;1.9821,7.567,0;1.4821,8.433,0;-16.482,8.433,0;-16.982,7.567,0;-13.018,7.567,0;-13.518,8.433,0;-2.8481,8.067,0;-2.3481,8.933,0;2.3481,8.933,0;2.8481,8.067,0;-17.8481,8.067,0;-17.3481,8.933,0;-12.6519,8.933,0;-12.1519,8.067,0;-.616,7.933,0;-1.116,7.067,0;1.116,7.067,0;.616,7.933,0;-15.616,7.933,0;-16.116,7.067,0;-13.884,7.067,0;-14.384,7.933,0;-.5,6,0;.5,6,0;-15.5,6,0;-14.5,6,0;-2,4.5,0;-2,3.5,0;-13,3.5,0;-13,4.5,0;-.5,2,0;.5,2,0;-17,4.5,0;-17,3.5,0;.5,5,0;-.5,5,0;-14.5,5,0;-15.5,5,0;-.5,1,0;-18,4.5,0;-3.8971,8.75,0;-3.4641,9.5,0;3.4641,9.5,0;3.8971,8.75,0;-18.8971,8.75,0;-18.4641,9.5,0;-11.5359,9.5,0;-11.1029,8.75,0;
Duplicates	CHEMBL5186776_m2_s0_p0;CHEMBL5222044_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186776_m2_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186776_m2_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186750-0005186999/CHEMBL5186776_m2_s0_p0.sdf