CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199712_m2_s0_p0 (2542700)

Formula C₃₁H₆₆F₆N₆O₆P₂

MW 794.85

InChIKey KUDNHJUQFCXCMW-UHFFFAOYNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 117

Number_Heavy_Atoms 51

Number_Rings 0

Number_Bonds 116

Rotat_Bonds 36

Unbranched_Chain 9

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 5.08

logP 8.8749

PSA 201.24

MR 189.802

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -706.54758

PM7_Total_Energy_ev -10738.32226

PM7_Electronic_Energy_ev -115254.60005

PM7_Dipole_Debye 6.38521

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.005

PM7_LUMO_Energy_ev -0.488

PM7_COSMO_Area_square_ang 767.59

PM7_COSMO_Volue_cubic_ang 983.1

PM7_Electron_Affinity_ev 0.488

PM7_Ionization_Energy_ev 9.005

PM7_Energy_Gap_ev 8.517

PM7_Global_Hardness_ev 4.2585

PM7_Global_Softness_ev 0.23482446870963955

PM7_Chemical_Potential_ev -4.7465

PM7_Electronigativity_ev 4.7465

PM7_Back_Donation_Energy_ev -1.064625

PM7_Electrophilicity_ev 2.6452110191381943

OPENEYE_Name ~{N}'-(3-aminopropyl)-~{N}'-[2-[7-[2-[bis(3-aminopropyl)amino]ethyl-(4,4,4-trifluorobutoxy)phosphoryl]oxyheptoxy-(4,4,4-trifluorobutoxy)phosphoryl]ethyl]propane-1,3-diamine

SMILES C(CCCOP(=O)(CCN(CCCN)CCCN)OCCCC(F)(F)F)CCCOP(=O)(CCN(CCCN)CCCN)OCCCC(F)(F)F

Canonical_SMILES NCCCN(CC[P@](=O)(OCCCC(F)(F)F)OCCCCCCCO[P@](=O)(CCN(CCCN)CCCN)OCCCC(F)(F)F)CCCN

InChI 1/C31H66F6N6O6P2/c32-30(33,34)12-6-26-48-50(44,28-22-42(18-8-14-38)19-9-15-39)46-24-4-2-1-3-5-25-47-51(45,49-27-7-13-31(35,36)37)29-23-43(20-10-16-40)21-11-17-41/h1-29,38-41H2

InChI_3D 1S/C31H66F6N6O6P2/c32-30(33,34)12-6-26-48-50(44,28-22-42(18-8-14-38)19-9-15-39)46-24-4-2-1-3-5-25-47-51(45,49-27-7-13-31(35,36)37)29-23-43(20-10-16-40)21-11-17-41/h1-29,38-41H2/t50-,51-/m1/s1

AuxInfo 1/0/N:1,2,3,4,5,6,7,10,11,12,13,8,9,14,15,16,17,18,19,20,21,22,23,24,25,26,27,28,29,30,31,44,45,46,47,48,49,32,33,34,35,36,37,38,39,40,41,42,43,50,51/E:(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)/rA:117cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOOFFFFFFPPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;;;s6;s7;;;;;s10;s11;s12;s13;s10;s11;s12;s13;;;s4;s5;s6;s7;s22;s23;s8;s9;s14;s15;s16;s17;s18s19s22;s20s21s23;;;s24;s25;s26;s27;s30;s30;s30;s31;s31;s31;s28d38s40s42;s29d39s41s43;s1;s1;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;s32;s32;s33;s33;s34;s34;s35;s35;/rC:;1,0,0;-1,0,0;2,0,0;-2,0,0;5,-3,0;-5,3,0;5,-4,0;-5,4,0;3.268,4,0;6.7321,4,0;-3.268,-4,0;-6.7321,-4,0;2.4019,4.5,0;7.5981,4.5,0;-2.4019,-4.5,0;-7.5981,-4.5,0;4.134,3.5,0;5.866,3.5,0;-4.134,-3.5,0;-5.866,-3.5,0;5,2,0;-5,-2,0;3,0,0;-3,0,0;5,-2,0;-5,2,0;5,1,0;-5,-1,0;5,-5,0;-5,5,0;1.5359,5,0;8.4641,5,0;-1.5359,-5,0;-8.4641,-5,0;5,3,0;-5,-3,0;6,0,0;-6,0,0;4,0,0;-4,0,0;5,-1,0;-5,1,0;6,-5,0;4,-5,0;5,-6,0;-6,5,0;-4,5,0;-5,6,0;5,0,0;-5,0,0;0,-.5,0;0,.5,0;1,.5,0;1,-.5,0;-1,-.5,0;-1,.5,0;2,.5,0;2,-.5,0;-2,-.5,0;-2,.5,0;4.5,-3,0;5.5,-3,0;-4.5,3,0;-5.5,3,0;5.5,-4,0;4.5,-4,0;-5.5,4,0;-4.5,4,0;3.518,4.433,0;3.018,3.567,0;6.9821,3.567,0;6.4821,4.433,0;-3.518,-4.433,0;-3.018,-3.567,0;-6.9821,-3.567,0;-6.4821,-4.433,0;2.1519,4.067,0;2.6519,4.933,0;7.3481,4.933,0;7.8481,4.067,0;-2.1519,-4.067,0;-2.6519,-4.933,0;-7.3481,-4.933,0;-7.8481,-4.067,0;4.384,3.933,0;3.884,3.067,0;6.116,3.067,0;5.616,3.933,0;-4.384,-3.933,0;-3.884,-3.067,0;-6.116,-3.067,0;-5.616,-3.933,0;4.5,2,0;5.5,2,0;-4.5,-2,0;-5.5,-2,0;3,.5,0;3,-.5,0;-3,-.5,0;-3,.5,0;4.5,-2,0;5.5,-2,0;-4.5,2,0;-5.5,2,0;5.5,1,0;4.5,1,0;-5.5,-1,0;-4.5,-1,0;1.1029,4.75,0;1.5359,5.5,0;8.4641,5.5,0;8.8971,4.75,0;-1.1029,-4.75,0;-1.5359,-5.5,0;-8.4641,-5.5,0;-8.8971,-4.75,0;

Duplicates CHEMBL5199712_m2_s0_p0;CHEMBL5222589_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199712_m2_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199712_m2_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199712_m2_s0_p0.sdf

Formula	C₃₁H₆₆F₆N₆O₆P₂
MW	794.85
InChIKey	KUDNHJUQFCXCMW-UHFFFAOYNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	117
Number_Heavy_Atoms	51
Number_Rings	0
Number_Bonds	116
Rotat_Bonds	36
Unbranched_Chain	9
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	5.08
logP	8.8749
PSA	201.24
MR	189.802
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-706.54758
PM7_Total_Energy_ev	-10738.32226
PM7_Electronic_Energy_ev	-115254.60005
PM7_Dipole_Debye	6.38521
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.005
PM7_LUMO_Energy_ev	-0.488
PM7_COSMO_Area_square_ang	767.59
PM7_COSMO_Volue_cubic_ang	983.1
PM7_Electron_Affinity_ev	0.488
PM7_Ionization_Energy_ev	9.005
PM7_Energy_Gap_ev	8.517
PM7_Global_Hardness_ev	4.2585
PM7_Global_Softness_ev	0.23482446870963955
PM7_Chemical_Potential_ev	-4.7465
PM7_Electronigativity_ev	4.7465
PM7_Back_Donation_Energy_ev	-1.064625
PM7_Electrophilicity_ev	2.6452110191381943
OPENEYE_Name	~{N}'-(3-aminopropyl)-~{N}'-[2-[7-[2-[bis(3-aminopropyl)amino]ethyl-(4,4,4-trifluorobutoxy)phosphoryl]oxyheptoxy-(4,4,4-trifluorobutoxy)phosphoryl]ethyl]propane-1,3-diamine
SMILES	C(CCCOP(=O)(CCN(CCCN)CCCN)OCCCC(F)(F)F)CCCOP(=O)(CCN(CCCN)CCCN)OCCCC(F)(F)F
Canonical_SMILES	NCCCN(CC[P@](=O)(OCCCC(F)(F)F)OCCCCCCCO[P@](=O)(CCN(CCCN)CCCN)OCCCC(F)(F)F)CCCN
InChI	1/C31H66F6N6O6P2/c32-30(33,34)12-6-26-48-50(44,28-22-42(18-8-14-38)19-9-15-39)46-24-4-2-1-3-5-25-47-51(45,49-27-7-13-31(35,36)37)29-23-43(20-10-16-40)21-11-17-41/h1-29,38-41H2
InChI_3D	1S/C31H66F6N6O6P2/c32-30(33,34)12-6-26-48-50(44,28-22-42(18-8-14-38)19-9-15-39)46-24-4-2-1-3-5-25-47-51(45,49-27-7-13-31(35,36)37)29-23-43(20-10-16-40)21-11-17-41/h1-29,38-41H2/t50-,51-/m1/s1
AuxInfo	1/0/N:1,2,3,4,5,6,7,10,11,12,13,8,9,14,15,16,17,18,19,20,21,22,23,24,25,26,27,28,29,30,31,44,45,46,47,48,49,32,33,34,35,36,37,38,39,40,41,42,43,50,51/E:(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)/rA:117cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOOOOFFFFFFPPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;;;s6;s7;;;;;s10;s11;s12;s13;s10;s11;s12;s13;;;s4;s5;s6;s7;s22;s23;s8;s9;s14;s15;s16;s17;s18s19s22;s20s21s23;;;s24;s25;s26;s27;s30;s30;s30;s31;s31;s31;s28d38s40s42;s29d39s41s43;s1;s1;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;s32;s32;s33;s33;s34;s34;s35;s35;/rC:;1,0,0;-1,0,0;2,0,0;-2,0,0;5,-3,0;-5,3,0;5,-4,0;-5,4,0;3.268,4,0;6.7321,4,0;-3.268,-4,0;-6.7321,-4,0;2.4019,4.5,0;7.5981,4.5,0;-2.4019,-4.5,0;-7.5981,-4.5,0;4.134,3.5,0;5.866,3.5,0;-4.134,-3.5,0;-5.866,-3.5,0;5,2,0;-5,-2,0;3,0,0;-3,0,0;5,-2,0;-5,2,0;5,1,0;-5,-1,0;5,-5,0;-5,5,0;1.5359,5,0;8.4641,5,0;-1.5359,-5,0;-8.4641,-5,0;5,3,0;-5,-3,0;6,0,0;-6,0,0;4,0,0;-4,0,0;5,-1,0;-5,1,0;6,-5,0;4,-5,0;5,-6,0;-6,5,0;-4,5,0;-5,6,0;5,0,0;-5,0,0;0,-.5,0;0,.5,0;1,.5,0;1,-.5,0;-1,-.5,0;-1,.5,0;2,.5,0;2,-.5,0;-2,-.5,0;-2,.5,0;4.5,-3,0;5.5,-3,0;-4.5,3,0;-5.5,3,0;5.5,-4,0;4.5,-4,0;-5.5,4,0;-4.5,4,0;3.518,4.433,0;3.018,3.567,0;6.9821,3.567,0;6.4821,4.433,0;-3.518,-4.433,0;-3.018,-3.567,0;-6.9821,-3.567,0;-6.4821,-4.433,0;2.1519,4.067,0;2.6519,4.933,0;7.3481,4.933,0;7.8481,4.067,0;-2.1519,-4.067,0;-2.6519,-4.933,0;-7.3481,-4.933,0;-7.8481,-4.067,0;4.384,3.933,0;3.884,3.067,0;6.116,3.067,0;5.616,3.933,0;-4.384,-3.933,0;-3.884,-3.067,0;-6.116,-3.067,0;-5.616,-3.933,0;4.5,2,0;5.5,2,0;-4.5,-2,0;-5.5,-2,0;3,.5,0;3,-.5,0;-3,-.5,0;-3,.5,0;4.5,-2,0;5.5,-2,0;-4.5,2,0;-5.5,2,0;5.5,1,0;4.5,1,0;-5.5,-1,0;-4.5,-1,0;1.1029,4.75,0;1.5359,5.5,0;8.4641,5.5,0;8.8971,4.75,0;-1.1029,-4.75,0;-1.5359,-5.5,0;-8.4641,-5.5,0;-8.8971,-4.75,0;
Duplicates	CHEMBL5199712_m2_s0_p0;CHEMBL5222589_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199712_m2_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199712_m2_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199712_m2_s0_p0.sdf