CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189019_m2_s0_p0 (2531049)

Formula C₄₀H₉₀N₆O₆P₂

MW 813.14

InChIKey FDGUQHIQYCQRTQ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 144

Number_Heavy_Atoms 54

Number_Rings 0

Number_Bonds 143

Rotat_Bonds 45

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 8.86

logP 11.301

PSA 201.24

MR 232.683

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -455.97926

PM7_Total_Energy_ev -9373.85462

PM7_Electronic_Energy_ev -130359.2448

PM7_Dipole_Debye 7.39665

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.004

PM7_LUMO_Energy_ev -0.143

PM7_COSMO_Area_square_ang 795.31

PM7_COSMO_Volue_cubic_ang 1207.76

PM7_Electron_Affinity_ev 0.143

PM7_Ionization_Energy_ev 9.004

PM7_Energy_Gap_ev 8.861

PM7_Global_Hardness_ev 4.4305

PM7_Global_Softness_ev 0.2257081593499605

PM7_Chemical_Potential_ev -4.5735

PM7_Electronigativity_ev 4.5735

PM7_Back_Donation_Energy_ev -1.107625

PM7_Electrophilicity_ev 2.3605577530752737

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

SMILES CCCCCCOP(=O)(CCN(CCCN)CCCN)OCCCCCCCCCCCCOP(=O)(CCN(CCCN)CCCN)OCCCCCC

Canonical_SMILES CCCCCCO[P@](=O)(CCN(CCCN)CCCN)OCCCCCCCCCCCCO[P@@](=O)(CCN(CCCN)CCCN)OCCCCCC

InChI 1/C40H90N6O6P2/c1-3-5-7-17-35-49-53(47,39-33-45(29-21-25-41)30-22-26-42)51-37-19-15-13-11-9-10-12-14-16-20-38-52-54(48,50-36-18-8-6-4-2)40-34-46(31-23-27-43)32-24-28-44/h3-44H2,1-2H3

InChI_3D 1S/C40H90N6O6P2/c1-3-5-7-17-35-49-53(47,39-33-45(29-21-25-41)30-22-26-42)51-37-19-15-13-11-9-10-12-14-16-20-38-52-54(48,50-36-18-8-6-4-2)40-34-46(31-23-27-43)32-24-28-44/h3-44H2,1-2H3/t53-,54-/m1/s1

AuxInfo 1/0/N:1,2,3,4,5,6,13,14,7,8,9,10,11,12,15,16,17,18,19,20,21,22,23,24,25,26,27,28,29,30,31,32,33,34,35,36,37,38,39,40,41,42,43,44,45,46,47,48,49,50,51,52,53,54/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)(51,52)(53,54)/rA:144cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOOPPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s3;s4;;s7;s7;s8;s9;s10;s5;s6;s11;s12;s13;s14;s15;s16;;;;;s21;s22;s23;s24;s21;s22;s23;s24;;;s17;s18;s19;s20;s33;s34;s25;s26;s27;s28;s29s30s33;s31s32s34;;;s35;s36;s37;s38;s39d47s49s51;s40d48s50s52;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;s37;s37;s38;s38;s39;s39;s40;s40;s41;s41;s42;s42;s43;s43;s44;s44;/rC:;-15,14,0;0,1,0;-15,13,0;0,2,0;-15,12,0;-7,7,0;-8,7,0;-6,7,0;-9,7,0;-5,7,0;-10,7,0;0,3,0;-15,11,0;-4,7,0;-11,7,0;0,4,0;-15,10,0;-3,7,0;-12,7,0;4,5.2679,0;4,8.7321,0;-19,8.7321,0;-19,5.268,0;4.5,4.4019,0;4.5,9.5981,0;-19.5,9.5981,0;-19.5,4.4019,0;3.5,6.134,0;3.5,7.866,0;-18.5,7.866,0;-18.5,6.134,0;2,7,0;-17,7,0;0,5,0;-15,9,0;-2,7,0;-13,7,0;1,7,0;-16,7,0;5,3.5359,0;5,10.4641,0;-20,10.4641,0;-20,3.5359,0;3,7,0;-18,7,0;0,8,0;-15,6,0;0,6,0;-15,8,0;-1,7,0;-14,7,0;0,7,0;-15,7,0;.5,0,0;0,-.5,0;-.5,0,0;-14.5,14,0;-15.5,14,0;-15,14.5,0;-.5,1,0;.5,1,0;-15.5,13,0;-14.5,13,0;-.5,2,0;.5,2,0;-15.5,12,0;-14.5,12,0;-7,6.5,0;-7,7.5,0;-8,7.5,0;-8,6.5,0;-6,6.5,0;-6,7.5,0;-9,7.5,0;-9,6.5,0;-5,6.5,0;-5,7.5,0;-10,7.5,0;-10,6.5,0;.5,3,0;-.5,3,0;-15.5,11,0;-14.5,11,0;-4,6.5,0;-4,7.5,0;-11,7.5,0;-11,6.5,0;.5,4,0;-.5,4,0;-15.5,10,0;-14.5,10,0;-3,6.5,0;-3,7.5,0;-12,7.5,0;-12,6.5,0;4.433,5.5179,0;3.567,5.0179,0;3.567,8.9821,0;4.433,8.4821,0;-19.433,8.4821,0;-18.567,8.9821,0;-18.567,5.018,0;-19.433,5.518,0;4.067,4.1519,0;4.933,4.6519,0;4.933,9.3481,0;4.067,9.8481,0;-19.067,9.8481,0;-19.933,9.3481,0;-19.933,4.6519,0;-19.067,4.1519,0;3.933,6.384,0;3.067,5.884,0;3.067,8.116,0;3.933,7.616,0;-18.933,7.616,0;-18.067,8.116,0;-18.067,5.884,0;-18.933,6.384,0;2,6.5,0;2,7.5,0;-17,7.5,0;-17,6.5,0;.5,5,0;-.5,5,0;-15.5,9,0;-14.5,9,0;-2,6.5,0;-2,7.5,0;-13,7.5,0;-13,6.5,0;1,7.5,0;1,6.5,0;-16,6.5,0;-16,7.5,0;4.75,3.1029,0;5.5,3.5359,0;5.5,10.4641,0;4.75,10.8971,0;-19.75,10.8971,0;-20.5,10.4641,0;-20.5,3.5359,0;-19.75,3.1029,0;

Duplicates CHEMBL5189019_m2_s0_p0;CHEMBL5222001_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189019_m2_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189019_m2_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189019_m2_s0_p0.sdf

Formula	C₄₀H₉₀N₆O₆P₂
MW	813.14
InChIKey	FDGUQHIQYCQRTQ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	144
Number_Heavy_Atoms	54
Number_Rings	0
Number_Bonds	143
Rotat_Bonds	45
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	8.86
logP	11.301
PSA	201.24
MR	232.683
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-455.97926
PM7_Total_Energy_ev	-9373.85462
PM7_Electronic_Energy_ev	-130359.2448
PM7_Dipole_Debye	7.39665
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.004
PM7_LUMO_Energy_ev	-0.143
PM7_COSMO_Area_square_ang	795.31
PM7_COSMO_Volue_cubic_ang	1207.76
PM7_Electron_Affinity_ev	0.143
PM7_Ionization_Energy_ev	9.004
PM7_Energy_Gap_ev	8.861
PM7_Global_Hardness_ev	4.4305
PM7_Global_Softness_ev	0.2257081593499605
PM7_Chemical_Potential_ev	-4.5735
PM7_Electronigativity_ev	4.5735
PM7_Back_Donation_Energy_ev	-1.107625
PM7_Electrophilicity_ev	2.3605577530752737
OPENEYE_Name	~{N}'-(3-aminopropyl)-~{N}'-[2-[12-[2-[bis(3-aminopropyl)amino]ethyl-hexoxy-phosphoryl]oxydodecoxy-hexoxy-phosphoryl]ethyl]propane-1,3-diamine
SMILES	CCCCCCOP(=O)(CCN(CCCN)CCCN)OCCCCCCCCCCCCOP(=O)(CCN(CCCN)CCCN)OCCCCCC
Canonical_SMILES	CCCCCCO[P@](=O)(CCN(CCCN)CCCN)OCCCCCCCCCCCCO[P@@](=O)(CCN(CCCN)CCCN)OCCCCCC
InChI	1/C40H90N6O6P2/c1-3-5-7-17-35-49-53(47,39-33-45(29-21-25-41)30-22-26-42)51-37-19-15-13-11-9-10-12-14-16-20-38-52-54(48,50-36-18-8-6-4-2)40-34-46(31-23-27-43)32-24-28-44/h3-44H2,1-2H3
InChI_3D	1S/C40H90N6O6P2/c1-3-5-7-17-35-49-53(47,39-33-45(29-21-25-41)30-22-26-42)51-37-19-15-13-11-9-10-12-14-16-20-38-52-54(48,50-36-18-8-6-4-2)40-34-46(31-23-27-43)32-24-28-44/h3-44H2,1-2H3/t53-,54-/m1/s1
AuxInfo	1/0/N:1,2,3,4,5,6,13,14,7,8,9,10,11,12,15,16,17,18,19,20,21,22,23,24,25,26,27,28,29,30,31,32,33,34,35,36,37,38,39,40,41,42,43,44,45,46,47,48,49,50,51,52,53,54/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)(51,52)(53,54)/rA:144cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOOPPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s3;s4;;s7;s7;s8;s9;s10;s5;s6;s11;s12;s13;s14;s15;s16;;;;;s21;s22;s23;s24;s21;s22;s23;s24;;;s17;s18;s19;s20;s33;s34;s25;s26;s27;s28;s29s30s33;s31s32s34;;;s35;s36;s37;s38;s39d47s49s51;s40d48s50s52;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;s37;s37;s38;s38;s39;s39;s40;s40;s41;s41;s42;s42;s43;s43;s44;s44;/rC:;-15,14,0;0,1,0;-15,13,0;0,2,0;-15,12,0;-7,7,0;-8,7,0;-6,7,0;-9,7,0;-5,7,0;-10,7,0;0,3,0;-15,11,0;-4,7,0;-11,7,0;0,4,0;-15,10,0;-3,7,0;-12,7,0;4,5.2679,0;4,8.7321,0;-19,8.7321,0;-19,5.268,0;4.5,4.4019,0;4.5,9.5981,0;-19.5,9.5981,0;-19.5,4.4019,0;3.5,6.134,0;3.5,7.866,0;-18.5,7.866,0;-18.5,6.134,0;2,7,0;-17,7,0;0,5,0;-15,9,0;-2,7,0;-13,7,0;1,7,0;-16,7,0;5,3.5359,0;5,10.4641,0;-20,10.4641,0;-20,3.5359,0;3,7,0;-18,7,0;0,8,0;-15,6,0;0,6,0;-15,8,0;-1,7,0;-14,7,0;0,7,0;-15,7,0;.5,0,0;0,-.5,0;-.5,0,0;-14.5,14,0;-15.5,14,0;-15,14.5,0;-.5,1,0;.5,1,0;-15.5,13,0;-14.5,13,0;-.5,2,0;.5,2,0;-15.5,12,0;-14.5,12,0;-7,6.5,0;-7,7.5,0;-8,7.5,0;-8,6.5,0;-6,6.5,0;-6,7.5,0;-9,7.5,0;-9,6.5,0;-5,6.5,0;-5,7.5,0;-10,7.5,0;-10,6.5,0;.5,3,0;-.5,3,0;-15.5,11,0;-14.5,11,0;-4,6.5,0;-4,7.5,0;-11,7.5,0;-11,6.5,0;.5,4,0;-.5,4,0;-15.5,10,0;-14.5,10,0;-3,6.5,0;-3,7.5,0;-12,7.5,0;-12,6.5,0;4.433,5.5179,0;3.567,5.0179,0;3.567,8.9821,0;4.433,8.4821,0;-19.433,8.4821,0;-18.567,8.9821,0;-18.567,5.018,0;-19.433,5.518,0;4.067,4.1519,0;4.933,4.6519,0;4.933,9.3481,0;4.067,9.8481,0;-19.067,9.8481,0;-19.933,9.3481,0;-19.933,4.6519,0;-19.067,4.1519,0;3.933,6.384,0;3.067,5.884,0;3.067,8.116,0;3.933,7.616,0;-18.933,7.616,0;-18.067,8.116,0;-18.067,5.884,0;-18.933,6.384,0;2,6.5,0;2,7.5,0;-17,7.5,0;-17,6.5,0;.5,5,0;-.5,5,0;-15.5,9,0;-14.5,9,0;-2,6.5,0;-2,7.5,0;-13,7.5,0;-13,6.5,0;1,7.5,0;1,6.5,0;-16,6.5,0;-16,7.5,0;4.75,3.1029,0;5.5,3.5359,0;5.5,10.4641,0;4.75,10.8971,0;-19.75,10.8971,0;-20.5,10.4641,0;-20.5,3.5359,0;-19.75,3.1029,0;
Duplicates	CHEMBL5189019_m2_s0_p0;CHEMBL5222001_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189019_m2_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189019_m2_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189019_m2_s0_p0.sdf