CompChem-Database: compound details

CompChem-Database: details for selected entry

DB15424 (12455)

Formula C₂₄H₁₉FP

MW 357.39

InChIKey QWPLCHDPESWJRN-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 45

Number_Heavy_Atoms 26

Number_Rings 4

Number_Bonds 48

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 0

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 0

Lipinski_Violations 1

XLogP3 0

XLogP 7.67

logP 4.4451

PSA 13.59

MR 111.182

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 179.80818

PM7_Total_Energy_ev -3838.57875

PM7_Electronic_Energy_ev -30226.92698

PM7_Dipole_Debye 3.18176

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -12.925

PM7_LUMO_Energy_ev -3.775

PM7_COSMO_Area_square_ang 365.49

PM7_COSMO_Volue_cubic_ang 436.03

PM7_Electron_Affinity_ev 3.775

PM7_Ionization_Energy_ev 12.925

PM7_Energy_Gap_ev 9.15

PM7_Global_Hardness_ev 4.575

PM7_Global_Softness_ev 0.2185792349726776

PM7_Chemical_Potential_ev -8.35

PM7_Electronigativity_ev 8.35

PM7_Back_Donation_Energy_ev -1.14375

PM7_Electrophilicity_ev 7.619945355191257

OPENEYE_Name (4-fluorophenyl)-triphenyl-phosphonium

SMILES c1ccc(cc1)[P+](c2ccccc2)(c3ccccc3)c4ccc(cc4)F

Canonical_SMILES Fc1ccc(cc1)P(c1ccccc1)(c1ccccc1)c1ccccc1

InChI 1/C24H19FP/c25-20-16-18-24(19-17-20)26(21-10-4-1-5-11-21,22-12-6-2-7-13-22)23-14-8-3-9-15-23/h1-19H/q+1

InChI_3D 1S/C24H20FP/c25-20-16-18-24(19-17-20)26(21-10-4-1-5-11-21,22-12-6-2-7-13-22)23-14-8-3-9-15-23/h1-19,26H

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,12,13,14,15,16,17,10,11,18,19,20,21,22,23,24,25,26/E:(1,2,3)(4,5,6,7,8,9)(10,11,12,13,14,15)(16,17)(18,19)(21,22,23)/CRV:26+1/rA:45nCCCCCCCCCCCCCCCCCCCCCCCCFP+HHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;s2;d3;s3;;;s4;d5;s6;d7;s8;d9;d10;s11;s10d11;d12s13;d14s15;d16s17;s18d19;s20;s21s22s23s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;-3.7604,3.7604,0;3.7604,3.7604,0;-.8675,.4975,0;.8675,.4975,0;-3.2629,4.6279,0;-3.2629,2.8929,0;3.2629,2.8929,0;3.2629,4.6279,0;.8675,7.0233,0;-.8675,7.0233,0;-.8675,1.5027,0;.8675,1.5027,0;-2.2577,4.6279,0;-2.2577,2.8929,0;2.2577,2.8929,0;2.2577,4.6279,0;.8675,6.0181,0;-.8675,6.0181,0;0,7.5208,0;0,2.0104,0;-1.75,3.7604,0;1.75,3.7604,0;0,5.5104,0;0,8.5208,0;0,3.7604,0;0,-.5,0;-4.2604,3.7604,0;4.2604,3.7604,0;-1.3001,.2469,0;1.3001,.2469,0;-3.5135,5.0605,0;-3.5135,2.4603,0;3.5135,2.4603,0;3.5135,5.0606,0;1.3001,7.2739,0;-1.3002,7.2739,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.009,5.0616,0;-2.009,2.4592,0;2.009,2.4592,0;2.009,5.0616,0;1.3012,5.7694,0;-1.3012,5.7694,0;

Duplicates DB15424

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15424.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15424.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15424.sdf

Formula	C₂₄H₁₉FP
MW	357.39
InChIKey	QWPLCHDPESWJRN-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	45
Number_Heavy_Atoms	26
Number_Rings	4
Number_Bonds	48
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	0
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	0
Lipinski_Violations	1
XLogP3	0
XLogP	7.67
logP	4.4451
PSA	13.59
MR	111.182
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	179.80818
PM7_Total_Energy_ev	-3838.57875
PM7_Electronic_Energy_ev	-30226.92698
PM7_Dipole_Debye	3.18176
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-12.925
PM7_LUMO_Energy_ev	-3.775
PM7_COSMO_Area_square_ang	365.49
PM7_COSMO_Volue_cubic_ang	436.03
PM7_Electron_Affinity_ev	3.775
PM7_Ionization_Energy_ev	12.925
PM7_Energy_Gap_ev	9.15
PM7_Global_Hardness_ev	4.575
PM7_Global_Softness_ev	0.2185792349726776
PM7_Chemical_Potential_ev	-8.35
PM7_Electronigativity_ev	8.35
PM7_Back_Donation_Energy_ev	-1.14375
PM7_Electrophilicity_ev	7.619945355191257
OPENEYE_Name	(4-fluorophenyl)-triphenyl-phosphonium
SMILES	c1ccc(cc1)[P+](c2ccccc2)(c3ccccc3)c4ccc(cc4)F
Canonical_SMILES	Fc1ccc(cc1)P(c1ccccc1)(c1ccccc1)c1ccccc1
InChI	1/C24H19FP/c25-20-16-18-24(19-17-20)26(21-10-4-1-5-11-21,22-12-6-2-7-13-22)23-14-8-3-9-15-23/h1-19H/q+1
InChI_3D	1S/C24H20FP/c25-20-16-18-24(19-17-20)26(21-10-4-1-5-11-21,22-12-6-2-7-13-22)23-14-8-3-9-15-23/h1-19,26H
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,12,13,14,15,16,17,10,11,18,19,20,21,22,23,24,25,26/E:(1,2,3)(4,5,6,7,8,9)(10,11,12,13,14,15)(16,17)(18,19)(21,22,23)/CRV:26+1/rA:45nCCCCCCCCCCCCCCCCCCCCCCCCFP+HHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;s2;d3;s3;;;s4;d5;s6;d7;s8;d9;d10;s11;s10d11;d12s13;d14s15;d16s17;s18d19;s20;s21s22s23s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;-3.7604,3.7604,0;3.7604,3.7604,0;-.8675,.4975,0;.8675,.4975,0;-3.2629,4.6279,0;-3.2629,2.8929,0;3.2629,2.8929,0;3.2629,4.6279,0;.8675,7.0233,0;-.8675,7.0233,0;-.8675,1.5027,0;.8675,1.5027,0;-2.2577,4.6279,0;-2.2577,2.8929,0;2.2577,2.8929,0;2.2577,4.6279,0;.8675,6.0181,0;-.8675,6.0181,0;0,7.5208,0;0,2.0104,0;-1.75,3.7604,0;1.75,3.7604,0;0,5.5104,0;0,8.5208,0;0,3.7604,0;0,-.5,0;-4.2604,3.7604,0;4.2604,3.7604,0;-1.3001,.2469,0;1.3001,.2469,0;-3.5135,5.0605,0;-3.5135,2.4603,0;3.5135,2.4603,0;3.5135,5.0606,0;1.3001,7.2739,0;-1.3002,7.2739,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2.009,5.0616,0;-2.009,2.4592,0;2.009,2.4592,0;2.009,5.0616,0;1.3012,5.7694,0;-1.3012,5.7694,0;
Duplicates	DB15424
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15424.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15424.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000015250-0000015499/DB15424.sdf