CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110738_m1 (11619)

Formula C₂₈H₆₀P

MW 427.76

InChIKey OKBQUWUVZGPEQZ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 89

Number_Heavy_Atoms 29

Number_Rings 0

Number_Bonds 88

Rotat_Bonds 24

Unbranched_Chain 16

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 12.48

logP 10.8856

PSA 13.59

MR 145.744

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -8.50162

PM7_Total_Energy_ev -4422.21457

PM7_Electronic_Energy_ev -41112.12227

PM7_Dipole_Debye 24.97758

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -11.989

PM7_LUMO_Energy_ev -1.78

PM7_COSMO_Area_square_ang 598.43

PM7_COSMO_Volue_cubic_ang 663.18

PM7_Electron_Affinity_ev 1.78

PM7_Ionization_Energy_ev 11.989

PM7_Energy_Gap_ev 10.209

PM7_Global_Hardness_ev 5.1045

PM7_Global_Softness_ev 0.19590557351356647

PM7_Chemical_Potential_ev -6.8845

PM7_Electronigativity_ev 6.8845

PM7_Back_Donation_Energy_ev -1.276125

PM7_Electrophilicity_ev 4.642603609560192

OPENEYE_Name tributyl(hexadecyl)phosphonium

SMILES CCCCCCCCCCCCCCCC[P+](CCCC)(CCCC)CCCC

Canonical_SMILES CCCCCCCCCCCCCCCCP(CCCC)(CCCC)CCCC

InChI 1/C28H60P/c1-5-9-13-14-15-16-17-18-19-20-21-22-23-24-28-29(25-10-6-2,26-11-7-3)27-12-8-4/h5-28H2,1-4H3/q+1

InChI_3D 1S/C28H61P/c1-5-9-13-14-15-16-17-18-19-20-21-22-23-24-28-29(25-10-6-2,26-11-7-3)27-12-8-4/h29H,5-28H2,1-4H3

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,21,22,23,10,11,12,13,14,15,16,17,18,19,20,24,25,26,27,28,29/E:(2,3,4)(6,7,8)(10,11,12)(25,26,27)/CRV:29+1/rA:89nCCCCCCCCCCCCCCCCCCCCCCCCCCCCP+HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2;s3;s4;s5;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s6;s7;s8;s20;s21;s22;s23;s24;s25s26s27s28;s1;s1;s1;s2;s2;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;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;/rC:;-7,13,0;-3,9,0;-11,9,0;0,1,0;-7,12,0;-4,9,0;-10,9,0;0,2,0;0,3,0;0,4,0;-1,4,0;-2,4,0;-3,4,0;-4,4,0;-5,4,0;-6,4,0;-7,4,0;-7,5,0;-7,6,0;-7,11,0;-5,9,0;-9,9,0;-7,7,0;-7,10,0;-6,9,0;-8,9,0;-7,8,0;-7,9,0;.5,0,0;0,-.5,0;-.5,0,0;-7.5,13,0;-6.5,13,0;-7,13.5,0;-3,9.5,0;-3,8.5,0;-2.5,9,0;-11,8.5,0;-11,9.5,0;-11.5,9,0;-.5,1,0;.5,1,0;-6.5,12,0;-7.5,12,0;-4,8.5,0;-4,9.5,0;-10,9.5,0;-10,8.5,0;-.5,2,0;.5,2,0;-.5,3,0;.5,3,0;0,4.5,0;.5,4,0;-1,3.5,0;-1,4.5,0;-2,4.5,0;-2,3.5,0;-3,4.5,0;-3,3.5,0;-4,4.5,0;-4,3.5,0;-5,4.5,0;-5,3.5,0;-6,4.5,0;-6,3.5,0;-7.5,4,0;-7,3.5,0;-6.5,5,0;-7.5,5,0;-7.5,6,0;-6.5,6,0;-6.5,11,0;-7.5,11,0;-5,8.5,0;-5,9.5,0;-9,9.5,0;-9,8.5,0;-7.5,7,0;-6.5,7,0;-6.5,10,0;-7.5,10,0;-6,8.5,0;-6,9.5,0;-8,9.5,0;-8,8.5,0;-7.5,8,0;-6.5,8,0;

Duplicates CHEMBL110738_m1;CHEMBL1180013

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110738_m1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110738_m1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110738_m1.sdf

Formula	C₂₈H₆₀P
MW	427.76
InChIKey	OKBQUWUVZGPEQZ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	89
Number_Heavy_Atoms	29
Number_Rings	0
Number_Bonds	88
Rotat_Bonds	24
Unbranched_Chain	16
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	12.48
logP	10.8856
PSA	13.59
MR	145.744
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-8.50162
PM7_Total_Energy_ev	-4422.21457
PM7_Electronic_Energy_ev	-41112.12227
PM7_Dipole_Debye	24.97758
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-11.989
PM7_LUMO_Energy_ev	-1.78
PM7_COSMO_Area_square_ang	598.43
PM7_COSMO_Volue_cubic_ang	663.18
PM7_Electron_Affinity_ev	1.78
PM7_Ionization_Energy_ev	11.989
PM7_Energy_Gap_ev	10.209
PM7_Global_Hardness_ev	5.1045
PM7_Global_Softness_ev	0.19590557351356647
PM7_Chemical_Potential_ev	-6.8845
PM7_Electronigativity_ev	6.8845
PM7_Back_Donation_Energy_ev	-1.276125
PM7_Electrophilicity_ev	4.642603609560192
OPENEYE_Name	tributyl(hexadecyl)phosphonium
SMILES	CCCCCCCCCCCCCCCC[P+](CCCC)(CCCC)CCCC
Canonical_SMILES	CCCCCCCCCCCCCCCCP(CCCC)(CCCC)CCCC
InChI	1/C28H60P/c1-5-9-13-14-15-16-17-18-19-20-21-22-23-24-28-29(25-10-6-2,26-11-7-3)27-12-8-4/h5-28H2,1-4H3/q+1
InChI_3D	1S/C28H61P/c1-5-9-13-14-15-16-17-18-19-20-21-22-23-24-28-29(25-10-6-2,26-11-7-3)27-12-8-4/h29H,5-28H2,1-4H3
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,21,22,23,10,11,12,13,14,15,16,17,18,19,20,24,25,26,27,28,29/E:(2,3,4)(6,7,8)(10,11,12)(25,26,27)/CRV:29+1/rA:89nCCCCCCCCCCCCCCCCCCCCCCCCCCCCP+HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2;s3;s4;s5;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s6;s7;s8;s20;s21;s22;s23;s24;s25s26s27s28;s1;s1;s1;s2;s2;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;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;/rC:;-7,13,0;-3,9,0;-11,9,0;0,1,0;-7,12,0;-4,9,0;-10,9,0;0,2,0;0,3,0;0,4,0;-1,4,0;-2,4,0;-3,4,0;-4,4,0;-5,4,0;-6,4,0;-7,4,0;-7,5,0;-7,6,0;-7,11,0;-5,9,0;-9,9,0;-7,7,0;-7,10,0;-6,9,0;-8,9,0;-7,8,0;-7,9,0;.5,0,0;0,-.5,0;-.5,0,0;-7.5,13,0;-6.5,13,0;-7,13.5,0;-3,9.5,0;-3,8.5,0;-2.5,9,0;-11,8.5,0;-11,9.5,0;-11.5,9,0;-.5,1,0;.5,1,0;-6.5,12,0;-7.5,12,0;-4,8.5,0;-4,9.5,0;-10,9.5,0;-10,8.5,0;-.5,2,0;.5,2,0;-.5,3,0;.5,3,0;0,4.5,0;.5,4,0;-1,3.5,0;-1,4.5,0;-2,4.5,0;-2,3.5,0;-3,4.5,0;-3,3.5,0;-4,4.5,0;-4,3.5,0;-5,4.5,0;-5,3.5,0;-6,4.5,0;-6,3.5,0;-7.5,4,0;-7,3.5,0;-6.5,5,0;-7.5,5,0;-7.5,6,0;-6.5,6,0;-6.5,11,0;-7.5,11,0;-5,8.5,0;-5,9.5,0;-9,9.5,0;-9,8.5,0;-7.5,7,0;-6.5,7,0;-6.5,10,0;-7.5,10,0;-6,8.5,0;-6,9.5,0;-8,9.5,0;-8,8.5,0;-7.5,8,0;-6.5,8,0;
Duplicates	CHEMBL110738_m1;CHEMBL1180013
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110738_m1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110738_m1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110738_m1.sdf