CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198392_m2 (2541314)

Formula C₃₁H₃₁F₉O₂P

MW 637.56

InChIKey FJPXOMBKQCSAQW-LVEKZRQONA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 74

Number_Heavy_Atoms 43

Number_Rings 3

Number_Bonds 76

Rotat_Bonds 14

Unbranched_Chain 9

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 2

XLogP3 0

XLogP 11

logP 9.2423

PSA 50.89

MR 151.053

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -385.72768

PM7_Total_Energy_ev -9179.73428

PM7_Electronic_Energy_ev -74072.92977

PM7_Dipole_Debye 6.57225

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.385

PM7_LUMO_Energy_ev -4.601

PM7_COSMO_Area_square_ang 608.44

PM7_COSMO_Volue_cubic_ang 712.2

PM7_Electron_Affinity_ev 4.601

PM7_Ionization_Energy_ev 12.385

PM7_Energy_Gap_ev 7.784

PM7_Global_Hardness_ev 3.892

PM7_Global_Softness_ev 0.2569373072970195

PM7_Chemical_Potential_ev -8.493

PM7_Electronigativity_ev 8.493

PM7_Back_Donation_Energy_ev -0.973

PM7_Electrophilicity_ev 9.266578751284687

OPENEYE_Name 9-carboxynonyl-tris[4-(trifluoromethyl)phenyl]phosphonium

SMILES c1cc(ccc1C(F)(F)F)[P+](c2ccc(cc2)C(F)(F)F)(c3ccc(cc3)C(F)(F)F)CCCCCCCCCC(=O)O

Canonical_SMILES OC(=O)CCCCCCCCCP(c1ccc(cc1)C(F)(F)F)(c1ccc(cc1)C(F)(F)F)c1ccc(cc1)C(F)(F)F

InChI 1/C31H30F9O2P/c32-29(33,34)22-9-15-25(16-10-22)43(26-17-11-23(12-18-26)30(35,36)37,27-19-13-24(14-20-27)31(38,39)40)21-7-5-3-1-2-4-6-8-28(41)42/h9-20H,1-8,21H2/p+1/fC31H31F9O2P/h41H/q+1

InChI_3D 1S/C31H32F9O2P/c32-29(33,34)22-9-15-25(16-10-22)43(26-17-11-23(12-18-26)30(35,36)37,27-19-13-24(14-20-27)31(38,39)40)21-7-5-3-1-2-4-6-8-28(41)42/h9-20,43H,1-8,21H2,(H,41,42)

AuxInfo 1/1/N:24,23,25,22,26,21,27,20,1,2,3,4,5,6,7,8,9,10,11,12,28,13,14,15,16,17,18,19,29,30,31,34,35,36,37,38,39,40,41,42,32,33,43/E:(9,10,11,12,13,14)(15,16,17,18,19,20)(22,23,24)(25,26,27)(29,30,31)(32,33,34,35,36,37,38,39,40)(41,42)/F:24,23,25,22,26,21,27,20,1,2,3,4,5,6,7,8,9,10,11,12,28,13,14,15,16,17,18,19,29,30,31,34,35,36,37,38,39,40,41,42,33,32,43/E:(9,10,11,12,13,14)(15,16,17,18,19,20)(22,23,24)(25,26,27)(29,30,31)(32,33,34,35,36,37,38,39,40)/CRV:42-1,43+1/rA:74nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOFFFFFFFFFP+HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;d1;s2;d3;s4;d5;s6;s1d2;s3d4;s5d6;s7d8;s9d10;s11d12;;s19;s20;s21;s22;s23;s24;s25;s26;s27;s13;s14;s15;d19;s19;s29;s29;s29;s30;s30;s30;s31;s31;s31;s16s17s18s28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s33;/rC:-.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;-.8675,1.5027,0;.8675,1.5027,0;-2.2577,4.6279,0;-2.2577,2.8929,0;2.2577,2.8929,0;2.2577,4.6279,0;;-3.7604,3.7604,0;3.7604,3.7604,0;0,2.0104,0;-1.75,3.7604,0;1.75,3.7604,0;0,13.7604,0;0,12.7604,0;0,11.7604,0;0,10.7604,0;0,9.7604,0;0,8.7604,0;0,7.7604,0;0,6.7604,0;0,5.7604,0;0,4.7604,0;0,-1,0;-4.7604,3.7604,0;4.7604,3.7604,0;.866,14.2604,0;-.866,14.2604,0;1,-1,0;-1,-1,0;0,-2,0;-4.7604,2.7604,0;-4.7604,4.7604,0;-5.7604,3.7604,0;4.7604,4.7604,0;4.7604,2.7604,0;5.7604,3.7604,0;0,3.7604,0;-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;-1.3012,1.7514,0;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;.5,12.7604,0;-.5,12.7604,0;.5,11.7604,0;-.5,11.7604,0;.5,10.7604,0;-.5,10.7604,0;.5,9.7604,0;-.5,9.7604,0;.5,8.7604,0;-.5,8.7604,0;.5,7.7604,0;-.5,7.7604,0;.5,6.7604,0;-.5,6.7604,0;.5,5.7604,0;-.5,5.7604,0;.5,4.7604,0;-.5,4.7604,0;-.866,14.7604,0;

Duplicates CHEMBL5198392_m2;CHEMBL5222296

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198392_m2.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198392_m2.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198392_m2.sdf

Formula	C₃₁H₃₁F₉O₂P
MW	637.56
InChIKey	FJPXOMBKQCSAQW-LVEKZRQONA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	74
Number_Heavy_Atoms	43
Number_Rings	3
Number_Bonds	76
Rotat_Bonds	14
Unbranched_Chain	9
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	2
XLogP3	0
XLogP	11
logP	9.2423
PSA	50.89
MR	151.053
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-385.72768
PM7_Total_Energy_ev	-9179.73428
PM7_Electronic_Energy_ev	-74072.92977
PM7_Dipole_Debye	6.57225
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.385
PM7_LUMO_Energy_ev	-4.601
PM7_COSMO_Area_square_ang	608.44
PM7_COSMO_Volue_cubic_ang	712.2
PM7_Electron_Affinity_ev	4.601
PM7_Ionization_Energy_ev	12.385
PM7_Energy_Gap_ev	7.784
PM7_Global_Hardness_ev	3.892
PM7_Global_Softness_ev	0.2569373072970195
PM7_Chemical_Potential_ev	-8.493
PM7_Electronigativity_ev	8.493
PM7_Back_Donation_Energy_ev	-0.973
PM7_Electrophilicity_ev	9.266578751284687
OPENEYE_Name	9-carboxynonyl-tris[4-(trifluoromethyl)phenyl]phosphonium
SMILES	c1cc(ccc1C(F)(F)F)[P+](c2ccc(cc2)C(F)(F)F)(c3ccc(cc3)C(F)(F)F)CCCCCCCCCC(=O)O
Canonical_SMILES	OC(=O)CCCCCCCCCP(c1ccc(cc1)C(F)(F)F)(c1ccc(cc1)C(F)(F)F)c1ccc(cc1)C(F)(F)F
InChI	1/C31H30F9O2P/c32-29(33,34)22-9-15-25(16-10-22)43(26-17-11-23(12-18-26)30(35,36)37,27-19-13-24(14-20-27)31(38,39)40)21-7-5-3-1-2-4-6-8-28(41)42/h9-20H,1-8,21H2/p+1/fC31H31F9O2P/h41H/q+1
InChI_3D	1S/C31H32F9O2P/c32-29(33,34)22-9-15-25(16-10-22)43(26-17-11-23(12-18-26)30(35,36)37,27-19-13-24(14-20-27)31(38,39)40)21-7-5-3-1-2-4-6-8-28(41)42/h9-20,43H,1-8,21H2,(H,41,42)
AuxInfo	1/1/N:24,23,25,22,26,21,27,20,1,2,3,4,5,6,7,8,9,10,11,12,28,13,14,15,16,17,18,19,29,30,31,34,35,36,37,38,39,40,41,42,32,33,43/E:(9,10,11,12,13,14)(15,16,17,18,19,20)(22,23,24)(25,26,27)(29,30,31)(32,33,34,35,36,37,38,39,40)(41,42)/F:24,23,25,22,26,21,27,20,1,2,3,4,5,6,7,8,9,10,11,12,28,13,14,15,16,17,18,19,29,30,31,34,35,36,37,38,39,40,41,42,33,32,43/E:(9,10,11,12,13,14)(15,16,17,18,19,20)(22,23,24)(25,26,27)(29,30,31)(32,33,34,35,36,37,38,39,40)/CRV:42-1,43+1/rA:74nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOFFFFFFFFFP+HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;d1;s2;d3;s4;d5;s6;s1d2;s3d4;s5d6;s7d8;s9d10;s11d12;;s19;s20;s21;s22;s23;s24;s25;s26;s27;s13;s14;s15;d19;s19;s29;s29;s29;s30;s30;s30;s31;s31;s31;s16s17s18s28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s33;/rC:-.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;-.8675,1.5027,0;.8675,1.5027,0;-2.2577,4.6279,0;-2.2577,2.8929,0;2.2577,2.8929,0;2.2577,4.6279,0;;-3.7604,3.7604,0;3.7604,3.7604,0;0,2.0104,0;-1.75,3.7604,0;1.75,3.7604,0;0,13.7604,0;0,12.7604,0;0,11.7604,0;0,10.7604,0;0,9.7604,0;0,8.7604,0;0,7.7604,0;0,6.7604,0;0,5.7604,0;0,4.7604,0;0,-1,0;-4.7604,3.7604,0;4.7604,3.7604,0;.866,14.2604,0;-.866,14.2604,0;1,-1,0;-1,-1,0;0,-2,0;-4.7604,2.7604,0;-4.7604,4.7604,0;-5.7604,3.7604,0;4.7604,4.7604,0;4.7604,2.7604,0;5.7604,3.7604,0;0,3.7604,0;-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;-1.3012,1.7514,0;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;.5,12.7604,0;-.5,12.7604,0;.5,11.7604,0;-.5,11.7604,0;.5,10.7604,0;-.5,10.7604,0;.5,9.7604,0;-.5,9.7604,0;.5,8.7604,0;-.5,8.7604,0;.5,7.7604,0;-.5,7.7604,0;.5,6.7604,0;-.5,6.7604,0;.5,5.7604,0;-.5,5.7604,0;.5,4.7604,0;-.5,4.7604,0;-.866,14.7604,0;
Duplicates	CHEMBL5198392_m2;CHEMBL5222296
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198392_m2.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198392_m2.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198250-0005198499/CHEMBL5198392_m2.sdf