CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI38840 (12502)

Formula C₁₆H₂₀F₁₃N₂O₄P

MW 582.32

InChIKey MYWNYBRHKQPGRM-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 56

Number_Heavy_Atoms 36

Number_Rings 2

Number_Bonds 57

Rotat_Bonds 10

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 1

XLogP3 0

XLogP 4.44

logP 4.7802

PSA 61.05

MR 101.23

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -812.10136

PM7_Total_Energy_ev -10019.50522

PM7_Electronic_Energy_ev -79538.66461

PM7_Dipole_Debye 3.45652

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.487

PM7_LUMO_Energy_ev -0.15

PM7_COSMO_Area_square_ang 414.44

PM7_COSMO_Volue_cubic_ang 533.01

PM7_Electron_Affinity_ev 0.15

PM7_Ionization_Energy_ev 8.487

PM7_Energy_Gap_ev 8.337

PM7_Global_Hardness_ev 4.1685

PM7_Global_Softness_ev 0.23989444644356483

PM7_Chemical_Potential_ev -4.3185

PM7_Electronigativity_ev 4.3185

PM7_Back_Donation_Energy_ev -1.042125

PM7_Electrophilicity_ev 2.23694881252249

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

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

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

InChI 1/C16H20F13N2O4P/c17-11(18,12(19,20)13(21,22)14(23,24)15(25,26)16(27,28)29)1-6-35-36(32,30-2-7-33-8-3-30)31-4-9-34-10-5-31/h1-10H2

InChI_3D 1S/C16H20F13N2O4P/c17-11(18,12(19,20)13(21,22)14(23,24)15(25,26)16(27,28)29)1-6-35-36(32,30-2-7-33-8-3-30)31-4-9-34-10-5-31/h1-10H2

AuxInfo 1/0/N:9,1,2,3,4,10,5,6,7,8,11,12,13,14,15,16,23,24,25,26,27,28,29,30,31,32,33,34,35,17,18,19,20,21,22,36/E:(2,3,4,5)(7,8,9,10)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28,29)(30,31)(33,34)/rA:56nCCCCCCCCCCCCCCCCNNOOOOFFFFFFFFFFFFFPHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2;s3;s4;;s9;s9;s11;s12;s13;s14;s15;s1s2;s3s4;;s5s6;s7s8;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;s17s18d19s22;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;.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,-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 ChEBI38840

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38840.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38840.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38840.sdf

Formula	C₁₆H₂₀F₁₃N₂O₄P
MW	582.32
InChIKey	MYWNYBRHKQPGRM-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	56
Number_Heavy_Atoms	36
Number_Rings	2
Number_Bonds	57
Rotat_Bonds	10
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	1
XLogP3	0
XLogP	4.44
logP	4.7802
PSA	61.05
MR	101.23
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-812.10136
PM7_Total_Energy_ev	-10019.50522
PM7_Electronic_Energy_ev	-79538.66461
PM7_Dipole_Debye	3.45652
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.487
PM7_LUMO_Energy_ev	-0.15
PM7_COSMO_Area_square_ang	414.44
PM7_COSMO_Volue_cubic_ang	533.01
PM7_Electron_Affinity_ev	0.15
PM7_Ionization_Energy_ev	8.487
PM7_Energy_Gap_ev	8.337
PM7_Global_Hardness_ev	4.1685
PM7_Global_Softness_ev	0.23989444644356483
PM7_Chemical_Potential_ev	-4.3185
PM7_Electronigativity_ev	4.3185
PM7_Back_Donation_Energy_ev	-1.042125
PM7_Electrophilicity_ev	2.23694881252249
OPENEYE_Name	4-[morpholino(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxy)phosphoryl]morpholine
SMILES	C1COCCN1P(=O)(N2CCOCC2)OCCC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
Canonical_SMILES	FC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(CCOP(=O)(N1CCOCC1)N1CCOCC1)F
InChI	1/C16H20F13N2O4P/c17-11(18,12(19,20)13(21,22)14(23,24)15(25,26)16(27,28)29)1-6-35-36(32,30-2-7-33-8-3-30)31-4-9-34-10-5-31/h1-10H2
InChI_3D	1S/C16H20F13N2O4P/c17-11(18,12(19,20)13(21,22)14(23,24)15(25,26)16(27,28)29)1-6-35-36(32,30-2-7-33-8-3-30)31-4-9-34-10-5-31/h1-10H2
AuxInfo	1/0/N:9,1,2,3,4,10,5,6,7,8,11,12,13,14,15,16,23,24,25,26,27,28,29,30,31,32,33,34,35,17,18,19,20,21,22,36/E:(2,3,4,5)(7,8,9,10)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28,29)(30,31)(33,34)/rA:56nCCCCCCCCCCCCCCCCNNOOOOFFFFFFFFFFFFFPHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2;s3;s4;;s9;s9;s11;s12;s13;s14;s15;s1s2;s3s4;;s5s6;s7s8;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;s17s18d19s22;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;.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,-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	ChEBI38840
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38840.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38840.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38840.sdf