CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI44880 (13446)

Formula C₂₄H₂₀P

MW 339.4

InChIKey USFPINLPPFWTJW-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 45

Number_Heavy_Atoms 25

Number_Rings 4

Number_Bonds 48

Rotat_Bonds 4

Unbranched_Chain 0

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 7.54

logP 4.306

PSA 13.59

MR 111.224

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 224.44015

PM7_Total_Energy_ev -3386.46501

PM7_Electronic_Energy_ev -27909.63333

PM7_Dipole_Debye 0.00177

PM7_Point_Group D2d

PM7_HOMO_Energy_ev -12.83

PM7_LUMO_Energy_ev -3.644

PM7_COSMO_Area_square_ang 357.43

PM7_COSMO_Volue_cubic_ang 426.48

PM7_Electron_Affinity_ev 3.644

PM7_Ionization_Energy_ev 12.83

PM7_Energy_Gap_ev 9.186

PM7_Global_Hardness_ev 4.593

PM7_Global_Softness_ev 0.21772262138036141

PM7_Chemical_Potential_ev -8.237

PM7_Electronigativity_ev 8.237

PM7_Back_Donation_Energy_ev -1.14825

PM7_Electrophilicity_ev 7.386040605268888

OPENEYE_Name tetraphenylphosphonium

SMILES c1ccc(cc1)[P+](c2ccccc2)(c3ccccc3)c4ccccc4

Canonical_SMILES c1ccc(cc1)P(c1ccccc1)(c1ccccc1)c1ccccc1

InChI 1/C24H20P/c1-5-13-21(14-6-1)25(22-15-7-2-8-16-22,23-17-9-3-10-18-23)24-19-11-4-12-20-24/h1-20H/q+1

InChI_3D 1S/C24H21P/c1-5-13-21(14-6-1)25(22-15-7-2-8-16-22,23-17-9-3-10-18-23)24-19-11-4-12-20-24/h1-20,25H

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22,23,24,25/E:(1,2,3,4)(5,6,7,8,9,10,11,12)(13,14,15,16,17,18,19,20)(21,22,23,24)/CRV:25+1/rA:45nCCCCCCCCCCCCCCCCCCCCCCCCP+HHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s1;d2;s2;d3;s3;d4;s4;s5;d6;s7;d8;s9;d10;s11;d12;d13s14;d15s16;d17s18;d19s20;s21s22s23s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;-3.7604,3.7604,0;3.7604,3.7604,0;0,7.5208,0;-.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;0,2.0104,0;-1.75,3.7604,0;1.75,3.7604,0;0,5.5104,0;0,3.7604,0;0,-.5,0;-4.2604,3.7604,0;4.2604,3.7604,0;0,8.0208,0;-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 ChEBI44880

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000044750-0000044999/ChEBI44880.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000044750-0000044999/ChEBI44880.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000044750-0000044999/ChEBI44880.sdf

Formula	C₂₄H₂₀P
MW	339.4
InChIKey	USFPINLPPFWTJW-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	45
Number_Heavy_Atoms	25
Number_Rings	4
Number_Bonds	48
Rotat_Bonds	4
Unbranched_Chain	0
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	7.54
logP	4.306
PSA	13.59
MR	111.224
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	224.44015
PM7_Total_Energy_ev	-3386.46501
PM7_Electronic_Energy_ev	-27909.63333
PM7_Dipole_Debye	0.00177
PM7_Point_Group	D2d
PM7_HOMO_Energy_ev	-12.83
PM7_LUMO_Energy_ev	-3.644
PM7_COSMO_Area_square_ang	357.43
PM7_COSMO_Volue_cubic_ang	426.48
PM7_Electron_Affinity_ev	3.644
PM7_Ionization_Energy_ev	12.83
PM7_Energy_Gap_ev	9.186
PM7_Global_Hardness_ev	4.593
PM7_Global_Softness_ev	0.21772262138036141
PM7_Chemical_Potential_ev	-8.237
PM7_Electronigativity_ev	8.237
PM7_Back_Donation_Energy_ev	-1.14825
PM7_Electrophilicity_ev	7.386040605268888
OPENEYE_Name	tetraphenylphosphonium
SMILES	c1ccc(cc1)[P+](c2ccccc2)(c3ccccc3)c4ccccc4
Canonical_SMILES	c1ccc(cc1)P(c1ccccc1)(c1ccccc1)c1ccccc1
InChI	1/C24H20P/c1-5-13-21(14-6-1)25(22-15-7-2-8-16-22,23-17-9-3-10-18-23)24-19-11-4-12-20-24/h1-20H/q+1
InChI_3D	1S/C24H21P/c1-5-13-21(14-6-1)25(22-15-7-2-8-16-22,23-17-9-3-10-18-23)24-19-11-4-12-20-24/h1-20,25H
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22,23,24,25/E:(1,2,3,4)(5,6,7,8,9,10,11,12)(13,14,15,16,17,18,19,20)(21,22,23,24)/CRV:25+1/rA:45nCCCCCCCCCCCCCCCCCCCCCCCCP+HHHHHHHHHHHHHHHHHHHH/rB:;;;d1;s1;d2;s2;d3;s3;d4;s4;s5;d6;s7;d8;s9;d10;s11;d12;d13s14;d15s16;d17s18;d19s20;s21s22s23s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;-3.7604,3.7604,0;3.7604,3.7604,0;0,7.5208,0;-.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;0,2.0104,0;-1.75,3.7604,0;1.75,3.7604,0;0,5.5104,0;0,3.7604,0;0,-.5,0;-4.2604,3.7604,0;4.2604,3.7604,0;0,8.0208,0;-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	ChEBI44880
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000044750-0000044999/ChEBI44880.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000044750-0000044999/ChEBI44880.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000044750-0000044999/ChEBI44880.sdf