CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183318 (98135)

Formula C₁₈H₁₅P

MW 262.29

InChIKey RIOQSEWOXXDEQQ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 19

Number_Rings 3

Number_Bonds 36

Rotat_Bonds 3

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 5.75

logP 3.4448

PSA 13.59

MR 85.148

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 75.7471

PM7_Total_Energy_ev -2587.93182

PM7_Electronic_Energy_ev -17694.41597

PM7_Dipole_Debye 3.33168

PM7_Point_Group C3

PM7_HOMO_Energy_ev -8.772

PM7_LUMO_Energy_ev -0.501

PM7_COSMO_Area_square_ang 288.35

PM7_COSMO_Volue_cubic_ang 329.39

PM7_Electron_Affinity_ev 0.501

PM7_Ionization_Energy_ev 8.772

PM7_Energy_Gap_ev 8.271

PM7_Global_Hardness_ev 4.1355

PM7_Global_Softness_ev 0.24180872929512756

PM7_Chemical_Potential_ev -4.6365

PM7_Electronigativity_ev 4.6365

PM7_Back_Donation_Energy_ev -1.033875

PM7_Electrophilicity_ev 2.599097116430903

OPENEYE_Name triphenylphosphane

SMILES c1ccc(cc1)P(c2ccccc2)c3ccccc3

Canonical_SMILES c1ccc(cc1)P(c1ccccc1)c1ccccc1

InChI 1/C18H15P/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18/h1-15H

InChI_3D 1S/C18H15P/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18/h1-15H

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19/E:(1,2,3)(4,5,6,7,8,9)(10,11,12,13,14,15)(16,17,18)/rA:34nCCCCCCCCCCCCCCCCCCPHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;s2;d3;s3;s4;d5;s6;d7;s8;d9;d10s11;d12s13;d14s15;s16s17s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;/rC:;-3.2566,5.6406,0;2.6071,5.2656,0;-.8675,.4975,0;.8675,.4975,0;-2.392,6.1431,0;-3.2595,4.6406,0;2.61,4.2656,0;1.7425,5.7681,0;-.8675,1.5027,0;.8675,1.5027,0;-1.5215,5.6405,0;-2.389,4.138,0;1.7395,3.763,0;.872,5.2655,0;0,2.0104,0;-1.5155,4.6354,0;.866,4.2604,0;0,3.7604,0;0,-.5,0;-3.6896,5.8906,0;3.0401,5.5156,0;-1.3001,.2469,0;1.3001,.2469,0;-2.3927,6.6431,0;-3.6929,4.3912,0;3.0434,4.0162,0;1.7432,6.2681,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.0892,5.8918,0;-2.3905,3.638,0;1.7409,3.263,0;.4397,5.5168,0;

Duplicates ChEBI183318

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183318.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183318.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183318.sdf

Formula	C₁₈H₁₅P
MW	262.29
InChIKey	RIOQSEWOXXDEQQ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	19
Number_Rings	3
Number_Bonds	36
Rotat_Bonds	3
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	5.75
logP	3.4448
PSA	13.59
MR	85.148
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	75.7471
PM7_Total_Energy_ev	-2587.93182
PM7_Electronic_Energy_ev	-17694.41597
PM7_Dipole_Debye	3.33168
PM7_Point_Group	C3
PM7_HOMO_Energy_ev	-8.772
PM7_LUMO_Energy_ev	-0.501
PM7_COSMO_Area_square_ang	288.35
PM7_COSMO_Volue_cubic_ang	329.39
PM7_Electron_Affinity_ev	0.501
PM7_Ionization_Energy_ev	8.772
PM7_Energy_Gap_ev	8.271
PM7_Global_Hardness_ev	4.1355
PM7_Global_Softness_ev	0.24180872929512756
PM7_Chemical_Potential_ev	-4.6365
PM7_Electronigativity_ev	4.6365
PM7_Back_Donation_Energy_ev	-1.033875
PM7_Electrophilicity_ev	2.599097116430903
OPENEYE_Name	triphenylphosphane
SMILES	c1ccc(cc1)P(c2ccccc2)c3ccccc3
Canonical_SMILES	c1ccc(cc1)P(c1ccccc1)c1ccccc1
InChI	1/C18H15P/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18/h1-15H
InChI_3D	1S/C18H15P/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18/h1-15H
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19/E:(1,2,3)(4,5,6,7,8,9)(10,11,12,13,14,15)(16,17,18)/rA:34nCCCCCCCCCCCCCCCCCCPHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;s2;d3;s3;s4;d5;s6;d7;s8;d9;d10s11;d12s13;d14s15;s16s17s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;/rC:;-3.2566,5.6406,0;2.6071,5.2656,0;-.8675,.4975,0;.8675,.4975,0;-2.392,6.1431,0;-3.2595,4.6406,0;2.61,4.2656,0;1.7425,5.7681,0;-.8675,1.5027,0;.8675,1.5027,0;-1.5215,5.6405,0;-2.389,4.138,0;1.7395,3.763,0;.872,5.2655,0;0,2.0104,0;-1.5155,4.6354,0;.866,4.2604,0;0,3.7604,0;0,-.5,0;-3.6896,5.8906,0;3.0401,5.5156,0;-1.3001,.2469,0;1.3001,.2469,0;-2.3927,6.6431,0;-3.6929,4.3912,0;3.0434,4.0162,0;1.7432,6.2681,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.0892,5.8918,0;-2.3905,3.638,0;1.7409,3.263,0;.4397,5.5168,0;
Duplicates	ChEBI183318
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183318.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183318.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183318.sdf