CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188595 (102903)

Formula C₁₆H₁₉P

MW 242.3

InChIKey QZUPHAGRBBOLTB-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 37

Rotat_Bonds 3

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 5.44

logP 3.9178

PSA 13.59

MR 79.395

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 36.61405

PM7_Total_Energy_ev -2396.75539

PM7_Electronic_Energy_ev -16693.80163

PM7_Dipole_Debye 3.0488

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.562

PM7_LUMO_Energy_ev -0.419

PM7_COSMO_Area_square_ang 272.62

PM7_COSMO_Volue_cubic_ang 320.8

PM7_Electron_Affinity_ev 0.419

PM7_Ionization_Energy_ev 8.562

PM7_Energy_Gap_ev 8.143

PM7_Global_Hardness_ev 4.0715

PM7_Global_Softness_ev 0.24560972614515536

PM7_Chemical_Potential_ev -4.4905

PM7_Electronigativity_ev 4.4905

PM7_Back_Donation_Energy_ev -1.017875

PM7_Electrophilicity_ev 2.4763097445658846

OPENEYE_Name ~{tert}-butyl(diphenyl)phosphane

SMILES c1ccc(cc1)P(c2ccccc2)C(C)(C)C

Canonical_SMILES CC(P(c1ccccc1)c1ccccc1)(C)C

InChI 1/C16H19P/c1-16(2,3)17(14-10-6-4-7-11-14)15-12-8-5-9-13-15/h4-13H,1-3H3

InChI_3D 1S/C16H19P/c1-16(2,3)17(14-10-6-4-7-11-14)15-12-8-5-9-13-15/h4-13H,1-3H3

AuxInfo 1/0/N:13,14,15,1,2,3,4,5,6,7,8,9,10,11,12,16,17/E:(1,2,3)(4,5)(6,7,8,9)(10,11,12,13)(14,15)/rA:36nCCCCCCCCCCCCCCCCPHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;;s13s14s15;s11s12s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;-3.2566,5.6406,0;-.8675,.4975,0;.8675,.4975,0;-2.392,6.1431,0;-3.2595,4.6406,0;-.8675,1.5027,0;.8675,1.5027,0;-1.5215,5.6405,0;-2.389,4.138,0;0,2.0104,0;-1.5155,4.6354,0;1.7321,4.7604,0;.366,5.1264,0;1.366,3.3944,0;.866,4.2604,0;0,3.7604,0;0,-.5,0;-3.6896,5.8906,0;-1.3001,.2469,0;1.3001,.2469,0;-2.3927,6.6431,0;-3.6929,4.3912,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.0892,5.8918,0;-2.3905,3.638,0;1.9821,4.3274,0;1.4821,5.1934,0;2.1651,5.0104,0;-.067,4.8764,0;.799,5.3764,0;.116,5.5594,0;.933,3.1444,0;1.799,3.6444,0;1.616,2.9614,0;

Duplicates ChEBI188595

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188595.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188595.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188595.sdf

Formula	C₁₆H₁₉P
MW	242.3
InChIKey	QZUPHAGRBBOLTB-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	37
Rotat_Bonds	3
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	5.44
logP	3.9178
PSA	13.59
MR	79.395
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	36.61405
PM7_Total_Energy_ev	-2396.75539
PM7_Electronic_Energy_ev	-16693.80163
PM7_Dipole_Debye	3.0488
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.562
PM7_LUMO_Energy_ev	-0.419
PM7_COSMO_Area_square_ang	272.62
PM7_COSMO_Volue_cubic_ang	320.8
PM7_Electron_Affinity_ev	0.419
PM7_Ionization_Energy_ev	8.562
PM7_Energy_Gap_ev	8.143
PM7_Global_Hardness_ev	4.0715
PM7_Global_Softness_ev	0.24560972614515536
PM7_Chemical_Potential_ev	-4.4905
PM7_Electronigativity_ev	4.4905
PM7_Back_Donation_Energy_ev	-1.017875
PM7_Electrophilicity_ev	2.4763097445658846
OPENEYE_Name	~{tert}-butyl(diphenyl)phosphane
SMILES	c1ccc(cc1)P(c2ccccc2)C(C)(C)C
Canonical_SMILES	CC(P(c1ccccc1)c1ccccc1)(C)C
InChI	1/C16H19P/c1-16(2,3)17(14-10-6-4-7-11-14)15-12-8-5-9-13-15/h4-13H,1-3H3
InChI_3D	1S/C16H19P/c1-16(2,3)17(14-10-6-4-7-11-14)15-12-8-5-9-13-15/h4-13H,1-3H3
AuxInfo	1/0/N:13,14,15,1,2,3,4,5,6,7,8,9,10,11,12,16,17/E:(1,2,3)(4,5)(6,7,8,9)(10,11,12,13)(14,15)/rA:36nCCCCCCCCCCCCCCCCPHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;d7s8;d9s10;;;;s13s14s15;s11s12s16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;-3.2566,5.6406,0;-.8675,.4975,0;.8675,.4975,0;-2.392,6.1431,0;-3.2595,4.6406,0;-.8675,1.5027,0;.8675,1.5027,0;-1.5215,5.6405,0;-2.389,4.138,0;0,2.0104,0;-1.5155,4.6354,0;1.7321,4.7604,0;.366,5.1264,0;1.366,3.3944,0;.866,4.2604,0;0,3.7604,0;0,-.5,0;-3.6896,5.8906,0;-1.3001,.2469,0;1.3001,.2469,0;-2.3927,6.6431,0;-3.6929,4.3912,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.0892,5.8918,0;-2.3905,3.638,0;1.9821,4.3274,0;1.4821,5.1934,0;2.1651,5.0104,0;-.067,4.8764,0;.799,5.3764,0;.116,5.5594,0;.933,3.1444,0;1.799,3.6444,0;1.616,2.9614,0;
Duplicates	ChEBI188595
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188595.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188595.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188500-0000188749/ChEBI188595.sdf