CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199712_m2_s0_p7 (2542701)

Formula C₃₁H₇₂F₆N₆O₆P₂

MW 800.89

InChIKey KUDNHJUQFCXCMW-RUEFKSGKNA-T

Entry_Date 2023-10-01

Net_Charge 6

Number_Atoms 123

Number_Heavy_Atoms 51

Number_Rings 0

Number_Bonds 122

Rotat_Bonds 36

Unbranched_Chain 9

Chiral_Centers 0

ONatoms 12

HB_Donor 6

HB_Acceptor 2

OpenEye_HB_Donors 14

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 12

Lipinski_Violations 4

XLogP3 0

XLogP 5.08

logP 0.3723

PSA 210.12

MR 197.348

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 614.47836

PM7_Total_Energy_ev -10761.10077

PM7_Electronic_Energy_ev -114390.3509

PM7_Dipole_Debye 26.008

PM7_Point_Group C2

PM7_HOMO_Energy_ev -19.659

PM7_LUMO_Energy_ev 0

PM7_COSMO_Area_square_ang 765.78

PM7_COSMO_Volue_cubic_ang 970.1

PM7_Electron_Affinity_ev 0.488

PM7_Ionization_Energy_ev -8.363

PM7_Energy_Gap_ev 8.363

PM7_Global_Hardness_ev 4.1815

PM7_Global_Softness_ev 0.23914863087408825

PM7_Chemical_Potential_ev -4.7465

PM7_Electronigativity_ev 4.7465

PM7_Back_Donation_Energy_ev -1.045375

PM7_Electrophilicity_ev 2.69392111084539

OPENEYE_Name bis(3-azaniumylpropyl)-[2-[7-[2-[bis(3-azaniumylpropyl)ammonio]ethyl-(4,4,4-trifluorobutoxy)phosphoryl]oxyheptoxy-(4,4,4-trifluorobutoxy)phosphoryl]ethyl]ammonium

SMILES C(CCCOP(=O)(CC[NH+](CCC[NH3+])CCC[NH3+])OCCCC(F)(F)F)CCCOP(=O)(CC[NH+](CCC[NH3+])CCC[NH3+])OCCCC(F)(F)F

Canonical_SMILES [NH3+]CCC[NH+](CC[P@](=O)(OCCCC(F)(F)F)OCCCCCCCO[P@](=O)(CC[NH+](CCC[NH3+])CCC[NH3+])OCCCC(F)(F)F)CCC[NH3+]

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/p+6/fC31H72F6N6O6P2/h38-43H/q+6

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/p+6/t50-,51-/m1/s1

AuxInfo 1/1/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)/F:m/E:m/rA:123cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+N+N+N+N+N+OOOOOOFFFFFFPPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s32;s33;s34;s35;s36;s37;/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,-3,0;5,-5,0;-3,-3,0;-5,-5,0;2,-3,0;5,-6,0;-2,-3,0;-5,-6,0;4,-3,0;5,-4,0;-4,-3,0;-5,-4,0;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,-3,0;5,-7,0;-1,-3,0;-5,-7,0;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,-2.5,0;3,-3.5,0;5.5,-5,0;4.5,-5,0;-3,-3.5,0;-3,-2.5,0;-5.5,-5,0;-4.5,-5,0;2,-3.5,0;2,-2.5,0;4.5,-6,0;5.5,-6,0;-2,-2.5,0;-2,-3.5,0;-4.5,-6,0;-5.5,-6,0;4,-2.5,0;4,-3.5,0;5.5,-4,0;4.5,-4,0;-4,-3.5,0;-4,-2.5,0;-5.5,-4,0;-4.5,-4,0;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,-3.5,0;1,-2.5,0;4.5,-7,0;5.5,-7,0;-1,-2.5,0;-1,-3.5,0;-4.5,-7,0;-5.5,-7,0;.5,-3,0;5,-7.5,0;-.5,-3,0;-5,-7.5,0;5.5,-3,0;-5.5,-3,0;

Duplicates CHEMBL5199712_m2_s0_p7;CHEMBL5222589_s0_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199712_m2_s0_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199712_m2_s0_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199712_m2_s0_p7.sdf

Formula	C₃₁H₇₂F₆N₆O₆P₂
MW	800.89
InChIKey	KUDNHJUQFCXCMW-RUEFKSGKNA-T
Entry_Date	2023-10-01
Net_Charge	6
Number_Atoms	123
Number_Heavy_Atoms	51
Number_Rings	0
Number_Bonds	122
Rotat_Bonds	36
Unbranched_Chain	9
Chiral_Centers	0
ONatoms	12
HB_Donor	6
HB_Acceptor	2
OpenEye_HB_Donors	14
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	12
Lipinski_Violations	4
XLogP3	0
XLogP	5.08
logP	0.3723
PSA	210.12
MR	197.348
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	614.47836
PM7_Total_Energy_ev	-10761.10077
PM7_Electronic_Energy_ev	-114390.3509
PM7_Dipole_Debye	26.008
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-19.659
PM7_LUMO_Energy_ev	0
PM7_COSMO_Area_square_ang	765.78
PM7_COSMO_Volue_cubic_ang	970.1
PM7_Electron_Affinity_ev	0.488
PM7_Ionization_Energy_ev	-8.363
PM7_Energy_Gap_ev	8.363
PM7_Global_Hardness_ev	4.1815
PM7_Global_Softness_ev	0.23914863087408825
PM7_Chemical_Potential_ev	-4.7465
PM7_Electronigativity_ev	4.7465
PM7_Back_Donation_Energy_ev	-1.045375
PM7_Electrophilicity_ev	2.69392111084539
OPENEYE_Name	bis(3-azaniumylpropyl)-[2-[7-[2-[bis(3-azaniumylpropyl)ammonio]ethyl-(4,4,4-trifluorobutoxy)phosphoryl]oxyheptoxy-(4,4,4-trifluorobutoxy)phosphoryl]ethyl]ammonium
SMILES	C(CCCOP(=O)(CC[NH+](CCC[NH3+])CCC[NH3+])OCCCC(F)(F)F)CCCOP(=O)(CC[NH+](CCC[NH3+])CCC[NH3+])OCCCC(F)(F)F
Canonical_SMILES	[NH3+]CCC[NH+](CC[P@](=O)(OCCCC(F)(F)F)OCCCCCCCO[P@](=O)(CC[NH+](CCC[NH3+])CCC[NH3+])OCCCC(F)(F)F)CCC[NH3+]
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/p+6/fC31H72F6N6O6P2/h38-43H/q+6
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/p+6/t50-,51-/m1/s1
AuxInfo	1/1/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)/F:m/E:m/rA:123cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+N+N+N+N+N+OOOOOOFFFFFFPPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s32;s33;s34;s35;s36;s37;/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,-3,0;5,-5,0;-3,-3,0;-5,-5,0;2,-3,0;5,-6,0;-2,-3,0;-5,-6,0;4,-3,0;5,-4,0;-4,-3,0;-5,-4,0;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,-3,0;5,-7,0;-1,-3,0;-5,-7,0;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,-2.5,0;3,-3.5,0;5.5,-5,0;4.5,-5,0;-3,-3.5,0;-3,-2.5,0;-5.5,-5,0;-4.5,-5,0;2,-3.5,0;2,-2.5,0;4.5,-6,0;5.5,-6,0;-2,-2.5,0;-2,-3.5,0;-4.5,-6,0;-5.5,-6,0;4,-2.5,0;4,-3.5,0;5.5,-4,0;4.5,-4,0;-4,-3.5,0;-4,-2.5,0;-5.5,-4,0;-4.5,-4,0;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,-3.5,0;1,-2.5,0;4.5,-7,0;5.5,-7,0;-1,-2.5,0;-1,-3.5,0;-4.5,-7,0;-5.5,-7,0;.5,-3,0;5,-7.5,0;-.5,-3,0;-5,-7.5,0;5.5,-3,0;-5.5,-3,0;
Duplicates	CHEMBL5199712_m2_s0_p7;CHEMBL5222589_s0_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199712_m2_s0_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199712_m2_s0_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199712_m2_s0_p7.sdf