CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184059_s0 (98795)

Formula C₁₅H₃₀FO₂P

MW 292.37

InChIKey HAGAHLUSUUTRJV-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 19

Number_Rings 0

Number_Bonds 48

Rotat_Bonds 13

Unbranched_Chain 12

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 1

XLogP3 0

XLogP 6.81

logP 6.2709

PSA 36.11

MR 83.5445

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -234.17408

PM7_Total_Energy_ev -3482.65075

PM7_Electronic_Energy_ev -22604.35445

PM7_Dipole_Debye 5.23634

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.737

PM7_LUMO_Energy_ev 0.16

PM7_COSMO_Area_square_ang 372.98

PM7_COSMO_Volue_cubic_ang 398.27

PM7_Electron_Affinity_ev -0.16

PM7_Ionization_Energy_ev 9.737

PM7_Energy_Gap_ev 9.897

PM7_Global_Hardness_ev 4.9485

PM7_Global_Softness_ev 0.2020814388198444

PM7_Chemical_Potential_ev -4.7885

PM7_Electronigativity_ev 4.7885

PM7_Back_Donation_Energy_ev -1.237125

PM7_Electrophilicity_ev 2.316836642416894

OPENEYE_Name 12-[fluoro(isopropoxy)phosphoryl]dodec-1-ene

SMILES C=CCCCCCCCCCCP(=O)(OC(C)C)F

Canonical_SMILES C=CCCCCCCCCCC[P@](=O)(OC(C)C)F

InChI 1/C15H30FO2P/c1-4-5-6-7-8-9-10-11-12-13-14-19(16,17)18-15(2)3/h4,15H,1,5-14H2,2-3H3

InChI_3D 1S/C15H30FO2P/c1-4-5-6-7-8-9-10-11-12-13-14-19(16,17)18-15(2)3/h4,15H,1,5-14H2,2-3H3/t19-/m0/s1

AuxInfo 1/0/N:1,3,4,2,5,6,7,8,9,10,11,12,13,14,15,18,16,17,19/E:(2,3)/rA:49cCCCCCCCCCCCCCCCOOFPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s2;s5;s6;s7;s8;s9;s10;s11;s12;s13;s3s4;;s15;;s14d16s17s18;s1;s1;s2;s3;s3;s3;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;/rC:;1,0,0;8.366,10.7583,0;6.634,11.7583,0;1.5,.866,0;2,1.7321,0;2.5,2.5981,0;3,3.4641,0;3.5,4.3301,0;4,5.1962,0;4.5,6.0622,0;5,6.9282,0;5.5,7.7942,0;6,8.6603,0;7.5,11.2583,0;5.634,10.0263,0;7,10.3923,0;7.366,9.0263,0;6.5,9.5263,0;-.25,-.433,0;-.25,.433,0;1.25,-.433,0;8.616,11.1913,0;8.116,10.3253,0;8.799,10.5083,0;6.884,12.1913,0;6.384,11.3253,0;6.201,12.0083,0;1.933,.616,0;1.067,1.116,0;2.433,1.4821,0;1.567,1.9821,0;2.933,2.3481,0;2.067,2.8481,0;3.433,3.2141,0;2.567,3.7141,0;3.933,4.0801,0;3.067,4.5801,0;4.433,4.9462,0;3.567,5.4462,0;4.067,6.3122,0;4.933,5.8122,0;4.567,7.1782,0;5.433,6.6782,0;5.067,8.0442,0;5.933,7.5442,0;5.567,8.9103,0;6.433,8.4103,0;7.75,11.6913,0;

Duplicates ChEBI184059_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184059_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184059_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184059_s0.sdf

Formula	C₁₅H₃₀FO₂P
MW	292.37
InChIKey	HAGAHLUSUUTRJV-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	19
Number_Rings	0
Number_Bonds	48
Rotat_Bonds	13
Unbranched_Chain	12
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	1
XLogP3	0
XLogP	6.81
logP	6.2709
PSA	36.11
MR	83.5445
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-234.17408
PM7_Total_Energy_ev	-3482.65075
PM7_Electronic_Energy_ev	-22604.35445
PM7_Dipole_Debye	5.23634
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.737
PM7_LUMO_Energy_ev	0.16
PM7_COSMO_Area_square_ang	372.98
PM7_COSMO_Volue_cubic_ang	398.27
PM7_Electron_Affinity_ev	-0.16
PM7_Ionization_Energy_ev	9.737
PM7_Energy_Gap_ev	9.897
PM7_Global_Hardness_ev	4.9485
PM7_Global_Softness_ev	0.2020814388198444
PM7_Chemical_Potential_ev	-4.7885
PM7_Electronigativity_ev	4.7885
PM7_Back_Donation_Energy_ev	-1.237125
PM7_Electrophilicity_ev	2.316836642416894
OPENEYE_Name	12-[fluoro(isopropoxy)phosphoryl]dodec-1-ene
SMILES	C=CCCCCCCCCCCP(=O)(OC(C)C)F
Canonical_SMILES	C=CCCCCCCCCCC[P@](=O)(OC(C)C)F
InChI	1/C15H30FO2P/c1-4-5-6-7-8-9-10-11-12-13-14-19(16,17)18-15(2)3/h4,15H,1,5-14H2,2-3H3
InChI_3D	1S/C15H30FO2P/c1-4-5-6-7-8-9-10-11-12-13-14-19(16,17)18-15(2)3/h4,15H,1,5-14H2,2-3H3/t19-/m0/s1
AuxInfo	1/0/N:1,3,4,2,5,6,7,8,9,10,11,12,13,14,15,18,16,17,19/E:(2,3)/rA:49cCCCCCCCCCCCCCCCOOFPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s2;s5;s6;s7;s8;s9;s10;s11;s12;s13;s3s4;;s15;;s14d16s17s18;s1;s1;s2;s3;s3;s3;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;/rC:;1,0,0;8.366,10.7583,0;6.634,11.7583,0;1.5,.866,0;2,1.7321,0;2.5,2.5981,0;3,3.4641,0;3.5,4.3301,0;4,5.1962,0;4.5,6.0622,0;5,6.9282,0;5.5,7.7942,0;6,8.6603,0;7.5,11.2583,0;5.634,10.0263,0;7,10.3923,0;7.366,9.0263,0;6.5,9.5263,0;-.25,-.433,0;-.25,.433,0;1.25,-.433,0;8.616,11.1913,0;8.116,10.3253,0;8.799,10.5083,0;6.884,12.1913,0;6.384,11.3253,0;6.201,12.0083,0;1.933,.616,0;1.067,1.116,0;2.433,1.4821,0;1.567,1.9821,0;2.933,2.3481,0;2.067,2.8481,0;3.433,3.2141,0;2.567,3.7141,0;3.933,4.0801,0;3.067,4.5801,0;4.433,4.9462,0;3.567,5.4462,0;4.067,6.3122,0;4.933,5.8122,0;4.567,7.1782,0;5.433,6.6782,0;5.067,8.0442,0;5.933,7.5442,0;5.567,8.9103,0;6.433,8.4103,0;7.75,11.6913,0;
Duplicates	ChEBI184059_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184059_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184059_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184000-0000184249/ChEBI184059_s0.sdf