CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190701_m2 (2532950)

Formula C₃₁H₄₀O₅P

MW 523.63

InChIKey IUUASKOEORWWSN-DNFOHFFVNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 77

Number_Heavy_Atoms 37

Number_Rings 3

Number_Bonds 79

Rotat_Bonds 17

Unbranched_Chain 9

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 2

XLogP3 0

XLogP 7.85

logP 6.2117

PSA 78.58

MR 155.523

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -47.27953

PM7_Total_Energy_ev -5993.84815

PM7_Electronic_Energy_ev -56736.10454

PM7_Dipole_Debye 11.1026

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.027

PM7_LUMO_Energy_ev -3.583

PM7_COSMO_Area_square_ang 560.03

PM7_COSMO_Volue_cubic_ang 676.42

PM7_Electron_Affinity_ev 3.583

PM7_Ionization_Energy_ev 12.027

PM7_Energy_Gap_ev 8.444

PM7_Global_Hardness_ev 4.222

PM7_Global_Softness_ev 0.23685457129322596

PM7_Chemical_Potential_ev -7.805

PM7_Electronigativity_ev 7.805

PM7_Back_Donation_Energy_ev -1.0555

PM7_Electrophilicity_ev 7.214356347702511

OPENEYE_Name 9-carboxynonyl-tris(3-methoxyphenyl)phosphonium

SMILES c1cc(cc(c1)[P+](c2cccc(c2)OC)(c3cccc(c3)OC)CCCCCCCCCC(=O)O)OC

Canonical_SMILES COc1cccc(c1)P(c1cccc(c1)OC)(c1cccc(c1)OC)CCCCCCCCCC(=O)O

InChI 1/C31H39O5P/c1-34-25-14-11-17-28(22-25)37(29-18-12-15-26(23-29)35-2,30-19-13-16-27(24-30)36-3)21-10-8-6-4-5-7-9-20-31(32)33/h11-19,22-24H,4-10,20-21H2,1-3H3/p+1/fC31H40O5P/h32H/q+1

InChI_3D 1S/C31H41O5P/c1-34-25-14-11-17-28(22-25)37(29-18-12-15-26(23-29)35-2,30-19-13-16-27(24-30)36-3)21-10-8-6-4-5-7-9-20-31(32)33/h11-19,22-24,37H,4-10,20-21H2,1-3H3,(H,32,33)

AuxInfo 1/1/N:20,21,22,27,26,28,25,29,24,30,1,2,3,4,5,6,7,8,9,23,31,10,11,12,13,14,15,16,17,18,19,32,33,34,35,36,37/E:(1,2,3)(11,12,13)(14,15,16)(17,18,19)(22,23,24)(25,26,27)(28,29,30)(32,33)(34,35,36)/F:20,21,22,27,26,28,25,29,24,30,1,2,3,4,5,6,7,8,9,23,31,10,11,12,13,14,15,16,17,18,19,33,32,34,35,36,37/E:(1,2,3)(11,12,13)(14,15,16)(17,18,19)(22,23,24)(25,26,27)(28,29,30)(34,35,36)/CRV:33-1,37+1/rA:77nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOP+HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;d3;s1;s2;s3;;;;s4d10;s5d11;s6d12;d7s10;d8s11;d9s12;;;;;s19;s23;s24;s25;s26;s27;s28;s29;s30;d19;s19;s13s20;s14s21;s15s22;s16s17s18s31;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s33;/rC:-.8675,.4975,0;-3.2629,4.6279,0;3.2629,2.8929,0;;-3.7604,3.7604,0;3.7604,3.7604,0;-.8675,1.5027,0;-2.2577,4.6279,0;2.2577,2.8929,0;.8675,1.5027,0;-2.2577,2.8929,0;2.2577,4.6279,0;.8675,.4975,0;-3.2629,2.8929,0;3.2629,4.6279,0;0,2.0104,0;-1.75,3.7604,0;1.75,3.7604,0;0,13.7604,0;1.7313,-1.0038,0;-3.2654,1.1609,0;4.7642,5.4917,0;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;.866,14.2604,0;-.866,14.2604,0;1.7328,-.0038,0;-3.7642,2.0276,0;3.7642,5.4932,0;0,3.7604,0;-1.3001,.2469,0;-3.5135,5.0605,0;3.5135,2.4603,0;0,-.5,0;-4.2604,3.7604,0;4.2604,3.7604,0;-1.3012,1.7514,0;-2.009,5.0616,0;2.009,2.4592,0;1.3012,1.7514,0;-2.009,2.4592,0;2.009,5.0616,0;1.2313,-1.003,0;2.2313,-1.0045,0;1.7306,-1.5038,0;-2.832,1.4102,0;-3.6988,.9115,0;-3.016,.7275,0;4.7634,4.9917,0;4.7649,5.9917,0;5.2642,5.491,0;.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 CHEMBL5190701_m2;CHEMBL5221888

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190701_m2.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190701_m2.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190701_m2.sdf

Formula	C₃₁H₄₀O₅P
MW	523.63
InChIKey	IUUASKOEORWWSN-DNFOHFFVNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	77
Number_Heavy_Atoms	37
Number_Rings	3
Number_Bonds	79
Rotat_Bonds	17
Unbranched_Chain	9
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	2
XLogP3	0
XLogP	7.85
logP	6.2117
PSA	78.58
MR	155.523
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-47.27953
PM7_Total_Energy_ev	-5993.84815
PM7_Electronic_Energy_ev	-56736.10454
PM7_Dipole_Debye	11.1026
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.027
PM7_LUMO_Energy_ev	-3.583
PM7_COSMO_Area_square_ang	560.03
PM7_COSMO_Volue_cubic_ang	676.42
PM7_Electron_Affinity_ev	3.583
PM7_Ionization_Energy_ev	12.027
PM7_Energy_Gap_ev	8.444
PM7_Global_Hardness_ev	4.222
PM7_Global_Softness_ev	0.23685457129322596
PM7_Chemical_Potential_ev	-7.805
PM7_Electronigativity_ev	7.805
PM7_Back_Donation_Energy_ev	-1.0555
PM7_Electrophilicity_ev	7.214356347702511
OPENEYE_Name	9-carboxynonyl-tris(3-methoxyphenyl)phosphonium
SMILES	c1cc(cc(c1)[P+](c2cccc(c2)OC)(c3cccc(c3)OC)CCCCCCCCCC(=O)O)OC
Canonical_SMILES	COc1cccc(c1)P(c1cccc(c1)OC)(c1cccc(c1)OC)CCCCCCCCCC(=O)O
InChI	1/C31H39O5P/c1-34-25-14-11-17-28(22-25)37(29-18-12-15-26(23-29)35-2,30-19-13-16-27(24-30)36-3)21-10-8-6-4-5-7-9-20-31(32)33/h11-19,22-24H,4-10,20-21H2,1-3H3/p+1/fC31H40O5P/h32H/q+1
InChI_3D	1S/C31H41O5P/c1-34-25-14-11-17-28(22-25)37(29-18-12-15-26(23-29)35-2,30-19-13-16-27(24-30)36-3)21-10-8-6-4-5-7-9-20-31(32)33/h11-19,22-24,37H,4-10,20-21H2,1-3H3,(H,32,33)
AuxInfo	1/1/N:20,21,22,27,26,28,25,29,24,30,1,2,3,4,5,6,7,8,9,23,31,10,11,12,13,14,15,16,17,18,19,32,33,34,35,36,37/E:(1,2,3)(11,12,13)(14,15,16)(17,18,19)(22,23,24)(25,26,27)(28,29,30)(32,33)(34,35,36)/F:20,21,22,27,26,28,25,29,24,30,1,2,3,4,5,6,7,8,9,23,31,10,11,12,13,14,15,16,17,18,19,33,32,34,35,36,37/E:(1,2,3)(11,12,13)(14,15,16)(17,18,19)(22,23,24)(25,26,27)(28,29,30)(34,35,36)/CRV:33-1,37+1/rA:77nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOP+HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;d3;s1;s2;s3;;;;s4d10;s5d11;s6d12;d7s10;d8s11;d9s12;;;;;s19;s23;s24;s25;s26;s27;s28;s29;s30;d19;s19;s13s20;s14s21;s15s22;s16s17s18s31;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s33;/rC:-.8675,.4975,0;-3.2629,4.6279,0;3.2629,2.8929,0;;-3.7604,3.7604,0;3.7604,3.7604,0;-.8675,1.5027,0;-2.2577,4.6279,0;2.2577,2.8929,0;.8675,1.5027,0;-2.2577,2.8929,0;2.2577,4.6279,0;.8675,.4975,0;-3.2629,2.8929,0;3.2629,4.6279,0;0,2.0104,0;-1.75,3.7604,0;1.75,3.7604,0;0,13.7604,0;1.7313,-1.0038,0;-3.2654,1.1609,0;4.7642,5.4917,0;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;.866,14.2604,0;-.866,14.2604,0;1.7328,-.0038,0;-3.7642,2.0276,0;3.7642,5.4932,0;0,3.7604,0;-1.3001,.2469,0;-3.5135,5.0605,0;3.5135,2.4603,0;0,-.5,0;-4.2604,3.7604,0;4.2604,3.7604,0;-1.3012,1.7514,0;-2.009,5.0616,0;2.009,2.4592,0;1.3012,1.7514,0;-2.009,2.4592,0;2.009,5.0616,0;1.2313,-1.003,0;2.2313,-1.0045,0;1.7306,-1.5038,0;-2.832,1.4102,0;-3.6988,.9115,0;-3.016,.7275,0;4.7634,4.9917,0;4.7649,5.9917,0;5.2642,5.491,0;.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	CHEMBL5190701_m2;CHEMBL5221888
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190701_m2.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190701_m2.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190701_m2.sdf