CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI38790 (12479)

Formula C₂₇H₃₈F₁₇N₂O₄P

MW 808.58

InChIKey SIGZHCRJKAFRED-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 89

Number_Heavy_Atoms 51

Number_Rings 2

Number_Bonds 90

Rotat_Bonds 21

Unbranched_Chain 12

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 10.24

logP 9.5617

PSA 61.05

MR 154.387

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -1055.41724

PM7_Total_Energy_ev -13477.49966

PM7_Electronic_Energy_ev -143187.03568

PM7_Dipole_Debye 4.05499

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.379

PM7_LUMO_Energy_ev -0.126

PM7_COSMO_Area_square_ang 536.06

PM7_COSMO_Volue_cubic_ang 810.2

PM7_Electron_Affinity_ev 0.126

PM7_Ionization_Energy_ev 8.379

PM7_Energy_Gap_ev 8.253

PM7_Global_Hardness_ev 4.1265

PM7_Global_Softness_ev 0.24233612019871562

PM7_Chemical_Potential_ev -4.2525

PM7_Electronigativity_ev 4.2525

PM7_Back_Donation_Energy_ev -1.031625

PM7_Electrophilicity_ev 2.1911736641221373

OPENEYE_Name 4-[12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,19-heptadecafluorononadecoxy(morpholino)phosphoryl]morpholine

SMILES C1COCCN1P(=O)(N2CCOCC2)OCCCCCCCCCCCC(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 O=P(N1CCOCC1)(N1CCOCC1)OCCCCCCCCCCCC(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F

InChI 1/C27H38F17N2O4P/c28-20(29,21(30,31)22(32,33)23(34,35)24(36,37)25(38,39)26(40,41)27(42,43)44)10-8-6-4-2-1-3-5-7-9-15-50-51(47,45-11-16-48-17-12-45)46-13-18-49-19-14-46/h1-19H2

InChI_3D 1S/C27H38F17N2O4P/c28-20(29,21(30,31)22(32,33)23(34,35)24(36,37)25(38,39)26(40,41)27(42,43)44)10-8-6-4-2-1-3-5-7-9-15-50-51(47,45-11-16-48-17-12-45)46-13-18-49-19-14-46/h1-19H2

AuxInfo 1/0/N:9,10,11,12,13,14,15,16,17,18,1,2,3,4,19,5,6,7,8,20,21,22,23,24,25,26,27,34,35,36,37,38,39,40,41,42,43,44,45,46,47,48,49,50,28,29,30,31,32,33,51/E:(11,12,13,14)(16,17,18,19)(28,29)(30,31)(32,33)(34,35)(36,37)(38,39)(40,41)(42,43,44)(45,46)(48,49)/rA:89nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOFFFFFFFFFFFFFFFFFPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2;s3;s4;;s9;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s20;s21;s22;s23;s24;s25;s26;s1s2;s3s4;;s5s6;s7s8;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s27;s28s29d30s33;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;/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;-6.1325,-1.4975,0;-7.1325,-1.4975,0;-5.1325,-1.4975,0;-8.1325,-1.4975,0;-4.1325,-1.4975,0;-9.1325,-1.4975,0;-3.1325,-1.4975,0;-10.1325,-1.4975,0;-2.1325,-1.4975,0;-11.1325,-1.4975,0;-1.1325,-1.4975,0;-12.1325,-1.4975,0;-13.1325,-1.4975,0;-14.1325,-1.4975,0;-15.1325,-1.4975,0;-16.1325,-1.4975,0;-17.1325,-1.4975,0;-18.1325,-1.4975,0;-19.1325,-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;-12.1325,-2.4975,0;-12.1325,-.4975,0;-13.1325,-2.4975,0;-13.1325,-.4975,0;-14.1325,-2.4975,0;-14.1325,-.4975,0;-15.1325,-2.4975,0;-15.1325,-.4975,0;-16.1325,-2.4975,0;-16.1325,-.4975,0;-17.1325,-2.4975,0;-17.1325,-.4975,0;-18.1325,-2.4975,0;-18.1325,-.4975,0;-19.1325,-2.4975,0;-19.1325,-.4975,0;-20.1325,-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;-6.1325,-.9975,0;-6.1325,-1.9975,0;-7.1325,-1.9975,0;-7.1325,-.9975,0;-5.1325,-.9975,0;-5.1325,-1.9975,0;-8.1325,-1.9975,0;-8.1325,-.9975,0;-4.1325,-.9975,0;-4.1325,-1.9975,0;-9.1325,-1.9975,0;-9.1325,-.9975,0;-3.1325,-.9975,0;-3.1325,-1.9975,0;-10.1325,-1.9975,0;-10.1325,-.9975,0;-2.1325,-.9975,0;-2.1325,-1.9975,0;-11.1325,-1.9975,0;-11.1325,-.9975,0;-1.1325,-.9975,0;-1.1325,-1.9975,0;

Duplicates ChEBI38790

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38790.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38790.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38790.sdf

Formula	C₂₇H₃₈F₁₇N₂O₄P
MW	808.58
InChIKey	SIGZHCRJKAFRED-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	89
Number_Heavy_Atoms	51
Number_Rings	2
Number_Bonds	90
Rotat_Bonds	21
Unbranched_Chain	12
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	10.24
logP	9.5617
PSA	61.05
MR	154.387
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-1055.41724
PM7_Total_Energy_ev	-13477.49966
PM7_Electronic_Energy_ev	-143187.03568
PM7_Dipole_Debye	4.05499
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.379
PM7_LUMO_Energy_ev	-0.126
PM7_COSMO_Area_square_ang	536.06
PM7_COSMO_Volue_cubic_ang	810.2
PM7_Electron_Affinity_ev	0.126
PM7_Ionization_Energy_ev	8.379
PM7_Energy_Gap_ev	8.253
PM7_Global_Hardness_ev	4.1265
PM7_Global_Softness_ev	0.24233612019871562
PM7_Chemical_Potential_ev	-4.2525
PM7_Electronigativity_ev	4.2525
PM7_Back_Donation_Energy_ev	-1.031625
PM7_Electrophilicity_ev	2.1911736641221373
OPENEYE_Name	4-[12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,19-heptadecafluorononadecoxy(morpholino)phosphoryl]morpholine
SMILES	C1COCCN1P(=O)(N2CCOCC2)OCCCCCCCCCCCC(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	O=P(N1CCOCC1)(N1CCOCC1)OCCCCCCCCCCCC(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
InChI	1/C27H38F17N2O4P/c28-20(29,21(30,31)22(32,33)23(34,35)24(36,37)25(38,39)26(40,41)27(42,43)44)10-8-6-4-2-1-3-5-7-9-15-50-51(47,45-11-16-48-17-12-45)46-13-18-49-19-14-46/h1-19H2
InChI_3D	1S/C27H38F17N2O4P/c28-20(29,21(30,31)22(32,33)23(34,35)24(36,37)25(38,39)26(40,41)27(42,43)44)10-8-6-4-2-1-3-5-7-9-15-50-51(47,45-11-16-48-17-12-45)46-13-18-49-19-14-46/h1-19H2
AuxInfo	1/0/N:9,10,11,12,13,14,15,16,17,18,1,2,3,4,19,5,6,7,8,20,21,22,23,24,25,26,27,34,35,36,37,38,39,40,41,42,43,44,45,46,47,48,49,50,28,29,30,31,32,33,51/E:(11,12,13,14)(16,17,18,19)(28,29)(30,31)(32,33)(34,35)(36,37)(38,39)(40,41)(42,43,44)(45,46)(48,49)/rA:89nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOFFFFFFFFFFFFFFFFFPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2;s3;s4;;s9;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s20;s21;s22;s23;s24;s25;s26;s1s2;s3s4;;s5s6;s7s8;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s27;s28s29d30s33;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;/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;-6.1325,-1.4975,0;-7.1325,-1.4975,0;-5.1325,-1.4975,0;-8.1325,-1.4975,0;-4.1325,-1.4975,0;-9.1325,-1.4975,0;-3.1325,-1.4975,0;-10.1325,-1.4975,0;-2.1325,-1.4975,0;-11.1325,-1.4975,0;-1.1325,-1.4975,0;-12.1325,-1.4975,0;-13.1325,-1.4975,0;-14.1325,-1.4975,0;-15.1325,-1.4975,0;-16.1325,-1.4975,0;-17.1325,-1.4975,0;-18.1325,-1.4975,0;-19.1325,-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;-12.1325,-2.4975,0;-12.1325,-.4975,0;-13.1325,-2.4975,0;-13.1325,-.4975,0;-14.1325,-2.4975,0;-14.1325,-.4975,0;-15.1325,-2.4975,0;-15.1325,-.4975,0;-16.1325,-2.4975,0;-16.1325,-.4975,0;-17.1325,-2.4975,0;-17.1325,-.4975,0;-18.1325,-2.4975,0;-18.1325,-.4975,0;-19.1325,-2.4975,0;-19.1325,-.4975,0;-20.1325,-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;-6.1325,-.9975,0;-6.1325,-1.9975,0;-7.1325,-1.9975,0;-7.1325,-.9975,0;-5.1325,-.9975,0;-5.1325,-1.9975,0;-8.1325,-1.9975,0;-8.1325,-.9975,0;-4.1325,-.9975,0;-4.1325,-1.9975,0;-9.1325,-1.9975,0;-9.1325,-.9975,0;-3.1325,-.9975,0;-3.1325,-1.9975,0;-10.1325,-1.9975,0;-10.1325,-.9975,0;-2.1325,-.9975,0;-2.1325,-1.9975,0;-11.1325,-1.9975,0;-11.1325,-.9975,0;-1.1325,-.9975,0;-1.1325,-1.9975,0;
Duplicates	ChEBI38790
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38790.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38790.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038750-0000038999/ChEBI38790.sdf