CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI38841 (12503)

Formula C₁₈H₂₀F₁₇N₂O₄P

MW 682.34

InChIKey HAEOSTPXSODLJY-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 62

Number_Heavy_Atoms 42

Number_Rings 2

Number_Bonds 63

Rotat_Bonds 12

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 6

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 2

XLogP3 0

XLogP 5.79

logP 6.0508

PSA 61.05

MR 111.124

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -1008.7656

PM7_Total_Energy_ev -12128.08557

PM7_Electronic_Energy_ev -107398.58293

PM7_Dipole_Debye 0.47748

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.398

PM7_LUMO_Energy_ev -0.376

PM7_COSMO_Area_square_ang 434.05

PM7_COSMO_Volue_cubic_ang 611.17

PM7_Electron_Affinity_ev 0.376

PM7_Ionization_Energy_ev 8.398

PM7_Energy_Gap_ev 8.022

PM7_Global_Hardness_ev 4.011

PM7_Global_Softness_ev 0.2493143854400399

PM7_Chemical_Potential_ev -4.387

PM7_Electronigativity_ev 4.387

PM7_Back_Donation_Energy_ev -1.00275

PM7_Electrophilicity_ev 2.3991235352779854

OPENEYE_Name 4-[3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecoxy(morpholino)phosphoryl]morpholine

SMILES C1COCCN1P(=O)(N2CCOCC2)OCCC(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F

Canonical_SMILES FC(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(CCOP(=O)(N1CCOCC1)N1CCOCC1)F

InChI 1/C18H20F17N2O4P/c19-11(20,1-6-41-42(38,36-2-7-39-8-3-36)37-4-9-40-10-5-37)12(21,22)13(23,24)14(25,26)15(27,28)16(29,30)17(31,32)18(33,34)35/h1-10H2

InChI_3D 1S/C18H20F17N2O4P/c19-11(20,1-6-41-42(38,36-2-7-39-8-3-36)37-4-9-40-10-5-37)12(21,22)13(23,24)14(25,26)15(27,28)16(29,30)17(31,32)18(33,34)35/h1-10H2

AuxInfo 1/0/N:9,1,2,3,4,10,5,6,7,8,11,12,13,14,15,16,17,18,25,26,27,28,29,30,31,32,33,34,35,36,37,38,39,40,41,19,20,21,22,23,24,42/E:(2,3,4,5)(7,8,9,10)(19,20)(21,22)(23,24)(25,26)(27,28)(29,30)(31,32)(33,34,35)(36,37)(39,40)/rA:62nCCCCCCCCCCCCCCCCCCNNOOOOFFFFFFFFFFFFFFFFFPHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2;s3;s4;;s9;s9;s11;s12;s13;s14;s15;s16;s17;s1s2;s3s4;;s5s6;s7s8;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19s20d21s24;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;/rC:;1.735,0,0;1.735,-2.995,0;0,-2.995,0;0,1.0052,0;1.735,1.0052,0;1.735,-4.0002,0;0,-4.0002,0;-2.1325,-1.4975,0;-1.1325,-1.4975,0;-3.1325,-1.4975,0;-4.1325,-1.4975,0;-5.1325,-1.4975,0;-6.1325,-1.4975,0;-7.1325,-1.4975,0;-8.1325,-1.4975,0;-9.1325,-1.4975,0;-10.1325,-1.4975,0;.8675,-.4975,0;.8675,-2.4975,0;1.8675,-1.4975,0;.8675,1.5129,0;.8675,-4.5079,0;-.1325,-1.4975,0;-3.1325,-2.4975,0;-3.1325,-.4975,0;-4.1325,-2.4975,0;-4.1325,-.4975,0;-5.1325,-2.4975,0;-5.1325,-.4975,0;-6.1325,-2.4975,0;-6.1325,-.4975,0;-7.1325,-2.4975,0;-7.1325,-.4975,0;-8.1325,-2.4975,0;-8.1325,-.4975,0;-9.1325,-2.4975,0;-9.1325,-.4975,0;-10.1325,-2.4975,0;-10.1325,-.4975,0;-11.1325,-1.4975,0;.8675,-1.4975,0;-.1701,-.4702,0;-.4925,.0863,0;2.2275,.0863,0;1.9051,-.4702,0;1.9051,-2.5248,0;2.2275,-3.0813,0;-.4925,-3.0813,0;-.1701,-2.5248,0;-.4922,.9174,0;-.1729,1.4744,0;1.9079,1.4744,0;2.2272,.9174,0;2.2272,-3.9124,0;1.9079,-4.4694,0;-.1729,-4.4694,0;-.4922,-3.9124,0;-2.1325,-1.9975,0;-2.1325,-.9975,0;-1.1325,-.9975,0;-1.1325,-1.9975,0;

Duplicates ChEBI38841

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38841.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38841.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38841.sdf

Formula	C₁₈H₂₀F₁₇N₂O₄P
MW	682.34
InChIKey	HAEOSTPXSODLJY-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	62
Number_Heavy_Atoms	42
Number_Rings	2
Number_Bonds	63
Rotat_Bonds	12
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	6
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	2
XLogP3	0
XLogP	5.79
logP	6.0508
PSA	61.05
MR	111.124
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-1008.7656
PM7_Total_Energy_ev	-12128.08557
PM7_Electronic_Energy_ev	-107398.58293
PM7_Dipole_Debye	0.47748
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.398
PM7_LUMO_Energy_ev	-0.376
PM7_COSMO_Area_square_ang	434.05
PM7_COSMO_Volue_cubic_ang	611.17
PM7_Electron_Affinity_ev	0.376
PM7_Ionization_Energy_ev	8.398
PM7_Energy_Gap_ev	8.022
PM7_Global_Hardness_ev	4.011
PM7_Global_Softness_ev	0.2493143854400399
PM7_Chemical_Potential_ev	-4.387
PM7_Electronigativity_ev	4.387
PM7_Back_Donation_Energy_ev	-1.00275
PM7_Electrophilicity_ev	2.3991235352779854
OPENEYE_Name	4-[3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecoxy(morpholino)phosphoryl]morpholine
SMILES	C1COCCN1P(=O)(N2CCOCC2)OCCC(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
Canonical_SMILES	FC(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(CCOP(=O)(N1CCOCC1)N1CCOCC1)F
InChI	1/C18H20F17N2O4P/c19-11(20,1-6-41-42(38,36-2-7-39-8-3-36)37-4-9-40-10-5-37)12(21,22)13(23,24)14(25,26)15(27,28)16(29,30)17(31,32)18(33,34)35/h1-10H2
InChI_3D	1S/C18H20F17N2O4P/c19-11(20,1-6-41-42(38,36-2-7-39-8-3-36)37-4-9-40-10-5-37)12(21,22)13(23,24)14(25,26)15(27,28)16(29,30)17(31,32)18(33,34)35/h1-10H2
AuxInfo	1/0/N:9,1,2,3,4,10,5,6,7,8,11,12,13,14,15,16,17,18,25,26,27,28,29,30,31,32,33,34,35,36,37,38,39,40,41,19,20,21,22,23,24,42/E:(2,3,4,5)(7,8,9,10)(19,20)(21,22)(23,24)(25,26)(27,28)(29,30)(31,32)(33,34,35)(36,37)(39,40)/rA:62nCCCCCCCCCCCCCCCCCCNNOOOOFFFFFFFFFFFFFFFFFPHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2;s3;s4;;s9;s9;s11;s12;s13;s14;s15;s16;s17;s1s2;s3s4;;s5s6;s7s8;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19s20d21s24;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;/rC:;1.735,0,0;1.735,-2.995,0;0,-2.995,0;0,1.0052,0;1.735,1.0052,0;1.735,-4.0002,0;0,-4.0002,0;-2.1325,-1.4975,0;-1.1325,-1.4975,0;-3.1325,-1.4975,0;-4.1325,-1.4975,0;-5.1325,-1.4975,0;-6.1325,-1.4975,0;-7.1325,-1.4975,0;-8.1325,-1.4975,0;-9.1325,-1.4975,0;-10.1325,-1.4975,0;.8675,-.4975,0;.8675,-2.4975,0;1.8675,-1.4975,0;.8675,1.5129,0;.8675,-4.5079,0;-.1325,-1.4975,0;-3.1325,-2.4975,0;-3.1325,-.4975,0;-4.1325,-2.4975,0;-4.1325,-.4975,0;-5.1325,-2.4975,0;-5.1325,-.4975,0;-6.1325,-2.4975,0;-6.1325,-.4975,0;-7.1325,-2.4975,0;-7.1325,-.4975,0;-8.1325,-2.4975,0;-8.1325,-.4975,0;-9.1325,-2.4975,0;-9.1325,-.4975,0;-10.1325,-2.4975,0;-10.1325,-.4975,0;-11.1325,-1.4975,0;.8675,-1.4975,0;-.1701,-.4702,0;-.4925,.0863,0;2.2275,.0863,0;1.9051,-.4702,0;1.9051,-2.5248,0;2.2275,-3.0813,0;-.4925,-3.0813,0;-.1701,-2.5248,0;-.4922,.9174,0;-.1729,1.4744,0;1.9079,1.4744,0;2.2272,.9174,0;2.2272,-3.9124,0;1.9079,-4.4694,0;-.1729,-4.4694,0;-.4922,-3.9124,0;-2.1325,-1.9975,0;-2.1325,-.9975,0;-1.1325,-.9975,0;-1.1325,-1.9975,0;
Duplicates	ChEBI38841
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38841.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38841.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38841.sdf