CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194489_m2 (2537102)

Formula C₃₆H₃₆O₂P

MW 531.65

InChIKey LTODTAQNRRQXEC-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 75

Number_Heavy_Atoms 39

Number_Rings 5

Number_Bonds 79

Rotat_Bonds 11

Unbranched_Chain 7

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 2

XLogP3 0

XLogP 9.61

logP 7.7168

PSA 47.73

MR 166.79

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 138.28723

PM7_Total_Energy_ev -5667.48092

PM7_Electronic_Energy_ev -54096.8798

PM7_Dipole_Debye 21.57264

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.396

PM7_LUMO_Energy_ev -3.546

PM7_COSMO_Area_square_ang 564.26

PM7_COSMO_Volue_cubic_ang 676.11

PM7_Electron_Affinity_ev 3.546

PM7_Ionization_Energy_ev 11.396

PM7_Energy_Gap_ev 7.85

PM7_Global_Hardness_ev 3.925

PM7_Global_Softness_ev 0.25477707006369427

PM7_Chemical_Potential_ev -7.471

PM7_Electronigativity_ev 7.471

PM7_Back_Donation_Energy_ev -0.98125

PM7_Electrophilicity_ev 7.110298216560509

OPENEYE_Name 7-(3-methyl-1,4-dioxo-2-naphthyl)heptyl-triphenyl-phosphonium

SMILES c1ccc(cc1)[P+](c2ccccc2)(c3ccccc3)CCCCCCCC4=C(C(=O)c5ccccc5C4=O)C

Canonical_SMILES CC1=C(CCCCCCCP(c2ccccc2)(c2ccccc2)c2ccccc2)C(=O)c2c(C1=O)cccc2

InChI 1/C36H36O2P/c1-28-32(36(38)34-26-16-15-25-33(34)35(28)37)24-14-3-2-4-17-27-39(29-18-8-5-9-19-29,30-20-10-6-11-21-30)31-22-12-7-13-23-31/h5-13,15-16,18-23,25-26H,2-4,14,17,24,27H2,1H3/q+1

InChI_3D 1S/C36H37O2P/c1-28-32(36(38)34-26-16-15-25-33(34)35(28)37)24-14-3-2-4-17-27-39(29-18-8-5-9-19-29,30-20-10-6-11-21-30)31-22-12-7-13-23-31/h5-13,15-16,18-23,25-26,39H,2-4,14,17,24,27H2,1H3

AuxInfo 1/0/N:29,33,32,34,1,2,3,6,7,8,9,10,11,31,4,5,35,14,15,16,17,18,19,30,12,13,36,27,22,23,24,28,20,21,25,26,37,38,39/E:(5,6,7)(8,9,10,11,12,13)(18,19,20,21,22,23)(29,30,31)/CRV:39+1/rA:75nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOP+HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d4;d1;s1;d2;s2;d3;s3;s4;s5;s6;d7;s8;d9;s10;d11;d12;d13s20;d14s15;d16s17;d18s19;s20;s21;s25;s26d27;s27;s28;s30;s31;s32;s33;s34;s35;d25;d26;s22s23s24s36;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s29;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;/rC:13.6567,6.8908,0;12.2817,1.7537,0;8.5196,8.2659,0;;0,1.0057,0;13.6599,5.8908,0;12.792,7.3931,0;11.2817,1.7505,0;12.784,2.6184,0;9.5196,8.269,0;8.0173,7.4011,0;.8679,-.4978,0;.8679,1.5135,0;12.7895,5.388,0;11.9216,6.8903,0;10.7788,2.6209,0;12.2812,3.4888,0;10.0224,7.3986,0;8.5201,6.5307,0;1.7371,0,0;1.7358,1.0057,0;11.9159,5.8852,0;11.276,3.4945,0;9.5252,6.5251,0;2.6038,-.4989,0;2.6012,1.5124,0;3.4748,.0022,0;3.4735,1.0079,0;4.3408,-.4979,0;4.3394,1.5081,0;5.2053,2.0084,0;6.0712,2.5086,0;6.9371,3.0088,0;7.803,3.5091,0;8.6688,4.0093,0;9.5347,4.5095,0;2.6037,-1.4989,0;2.5985,2.5124,0;10.4006,5.0098,0;14.0897,7.141,0;12.5318,1.3207,0;8.2694,8.6988,0;-.4327,-.2506,0;-.4337,1.2544,0;14.0933,5.6416,0;12.7926,7.8931,0;11.0324,1.3171,0;13.284,2.6178,0;9.7688,8.7025,0;7.5173,7.4017,0;.8677,-.9978,0;.8679,2.0135,0;12.7911,4.888,0;11.4893,7.1415,0;10.2788,2.6193,0;12.5323,3.9211,0;10.5224,7.4002,0;8.2689,6.0984,0;4.5908,-.0649,0;4.0907,-.9309,0;4.7738,-.748,0;4.0893,1.9411,0;4.5895,1.0752,0;4.9552,2.4413,0;5.4554,1.5754,0;5.8211,2.9415,0;6.3213,2.0757,0;6.6869,3.4418,0;7.1872,2.5759,0;7.5528,3.942,0;8.0531,3.0761,0;8.4187,4.4422,0;8.919,3.5764,0;9.2846,4.9425,0;9.7849,4.0766,0;

Duplicates CHEMBL5194489_m2;CHEMBL5222428

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194489_m2.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194489_m2.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194489_m2.sdf

Formula	C₃₆H₃₆O₂P
MW	531.65
InChIKey	LTODTAQNRRQXEC-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	75
Number_Heavy_Atoms	39
Number_Rings	5
Number_Bonds	79
Rotat_Bonds	11
Unbranched_Chain	7
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	2
XLogP3	0
XLogP	9.61
logP	7.7168
PSA	47.73
MR	166.79
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	138.28723
PM7_Total_Energy_ev	-5667.48092
PM7_Electronic_Energy_ev	-54096.8798
PM7_Dipole_Debye	21.57264
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.396
PM7_LUMO_Energy_ev	-3.546
PM7_COSMO_Area_square_ang	564.26
PM7_COSMO_Volue_cubic_ang	676.11
PM7_Electron_Affinity_ev	3.546
PM7_Ionization_Energy_ev	11.396
PM7_Energy_Gap_ev	7.85
PM7_Global_Hardness_ev	3.925
PM7_Global_Softness_ev	0.25477707006369427
PM7_Chemical_Potential_ev	-7.471
PM7_Electronigativity_ev	7.471
PM7_Back_Donation_Energy_ev	-0.98125
PM7_Electrophilicity_ev	7.110298216560509
OPENEYE_Name	7-(3-methyl-1,4-dioxo-2-naphthyl)heptyl-triphenyl-phosphonium
SMILES	c1ccc(cc1)[P+](c2ccccc2)(c3ccccc3)CCCCCCCC4=C(C(=O)c5ccccc5C4=O)C
Canonical_SMILES	CC1=C(CCCCCCCP(c2ccccc2)(c2ccccc2)c2ccccc2)C(=O)c2c(C1=O)cccc2
InChI	1/C36H36O2P/c1-28-32(36(38)34-26-16-15-25-33(34)35(28)37)24-14-3-2-4-17-27-39(29-18-8-5-9-19-29,30-20-10-6-11-21-30)31-22-12-7-13-23-31/h5-13,15-16,18-23,25-26H,2-4,14,17,24,27H2,1H3/q+1
InChI_3D	1S/C36H37O2P/c1-28-32(36(38)34-26-16-15-25-33(34)35(28)37)24-14-3-2-4-17-27-39(29-18-8-5-9-19-29,30-20-10-6-11-21-30)31-22-12-7-13-23-31/h5-13,15-16,18-23,25-26,39H,2-4,14,17,24,27H2,1H3
AuxInfo	1/0/N:29,33,32,34,1,2,3,6,7,8,9,10,11,31,4,5,35,14,15,16,17,18,19,30,12,13,36,27,22,23,24,28,20,21,25,26,37,38,39/E:(5,6,7)(8,9,10,11,12,13)(18,19,20,21,22,23)(29,30,31)/CRV:39+1/rA:75nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOP+HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;d4;d1;s1;d2;s2;d3;s3;s4;s5;s6;d7;s8;d9;s10;d11;d12;d13s20;d14s15;d16s17;d18s19;s20;s21;s25;s26d27;s27;s28;s30;s31;s32;s33;s34;s35;d25;d26;s22s23s24s36;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s29;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;/rC:13.6567,6.8908,0;12.2817,1.7537,0;8.5196,8.2659,0;;0,1.0057,0;13.6599,5.8908,0;12.792,7.3931,0;11.2817,1.7505,0;12.784,2.6184,0;9.5196,8.269,0;8.0173,7.4011,0;.8679,-.4978,0;.8679,1.5135,0;12.7895,5.388,0;11.9216,6.8903,0;10.7788,2.6209,0;12.2812,3.4888,0;10.0224,7.3986,0;8.5201,6.5307,0;1.7371,0,0;1.7358,1.0057,0;11.9159,5.8852,0;11.276,3.4945,0;9.5252,6.5251,0;2.6038,-.4989,0;2.6012,1.5124,0;3.4748,.0022,0;3.4735,1.0079,0;4.3408,-.4979,0;4.3394,1.5081,0;5.2053,2.0084,0;6.0712,2.5086,0;6.9371,3.0088,0;7.803,3.5091,0;8.6688,4.0093,0;9.5347,4.5095,0;2.6037,-1.4989,0;2.5985,2.5124,0;10.4006,5.0098,0;14.0897,7.141,0;12.5318,1.3207,0;8.2694,8.6988,0;-.4327,-.2506,0;-.4337,1.2544,0;14.0933,5.6416,0;12.7926,7.8931,0;11.0324,1.3171,0;13.284,2.6178,0;9.7688,8.7025,0;7.5173,7.4017,0;.8677,-.9978,0;.8679,2.0135,0;12.7911,4.888,0;11.4893,7.1415,0;10.2788,2.6193,0;12.5323,3.9211,0;10.5224,7.4002,0;8.2689,6.0984,0;4.5908,-.0649,0;4.0907,-.9309,0;4.7738,-.748,0;4.0893,1.9411,0;4.5895,1.0752,0;4.9552,2.4413,0;5.4554,1.5754,0;5.8211,2.9415,0;6.3213,2.0757,0;6.6869,3.4418,0;7.1872,2.5759,0;7.5528,3.942,0;8.0531,3.0761,0;8.4187,4.4422,0;8.919,3.5764,0;9.2846,4.9425,0;9.7849,4.0766,0;
Duplicates	CHEMBL5194489_m2;CHEMBL5222428
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194489_m2.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194489_m2.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194250-0005194499/CHEMBL5194489_m2.sdf