CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190354_m1 (2532561)

Formula C₃₃H₃₆O₃P

MW 511.62

InChIKey ACUYTGNABAUBSG-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 73

Number_Heavy_Atoms 37

Number_Rings 5

Number_Bonds 77

Rotat_Bonds 13

Unbranched_Chain 9

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 2

XLogP3 0

XLogP 9.13

logP 6.5289

PSA 41.28

MR 156.296

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 93.9501

PM7_Total_Energy_ev -5593.46435

PM7_Electronic_Energy_ev -57080.38596

PM7_Dipole_Debye 11.48019

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.551

PM7_LUMO_Energy_ev -3.546

PM7_COSMO_Area_square_ang 498.35

PM7_COSMO_Volue_cubic_ang 656.15

PM7_Electron_Affinity_ev 3.546

PM7_Ionization_Energy_ev 10.551

PM7_Energy_Gap_ev 7.005

PM7_Global_Hardness_ev 3.5025

PM7_Global_Softness_ev 0.28551034975017847

PM7_Chemical_Potential_ev -7.0485

PM7_Electronigativity_ev 7.0485

PM7_Back_Donation_Energy_ev -0.875625

PM7_Electrophilicity_ev 7.092270128479657

OPENEYE_Name 6-[2-(1,3-benzodioxol-5-yl)ethoxy]hexyl-triphenyl-phosphonium

SMILES c1ccc(cc1)[P+](c2ccccc2)(c3ccccc3)CCCCCCOCCc4ccc5c(c4)OCO5

Canonical_SMILES C(CCOCCc1ccc2c(c1)OCO2)CCCP(c1ccccc1)(c1ccccc1)c1ccccc1

InChI 1/C33H36O3P/c1(12-23-34-24-22-28-20-21-32-33(26-28)36-27-35-32)2-13-25-37(29-14-6-3-7-15-29,30-16-8-4-9-17-30)31-18-10-5-11-19-31/h3-11,14-21,26H,1-2,12-13,22-25,27H2/q+1

InChI_3D 1S/C33H37O3P/c1(12-23-34-24-22-28-20-21-32-33(26-28)36-27-35-32)2-13-25-37(29-14-6-3-7-15-29,30-16-8-4-9-17-30)31-18-10-5-11-19-31/h3-11,14-21,26,37H,1-2,12-13,22-25,27H2

AuxInfo 1/0/N:27,28,1,2,3,4,5,6,7,8,9,29,30,12,13,14,15,16,17,10,11,26,32,31,33,18,25,19,22,23,24,20,21,36,34,35,37/E:(3,4,5)(6,7,8,9,10,11)(14,15,16,17,18,19)(29,30,31)/CRV:37+1/rA:73nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOP+HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;s2;d3;s3;;d10;s4;d5;s6;d7;s8;d9;;s10d18;s11;s18d20;d12s13;d14s15;d16s17;;s19;;s27;s27;s28;s26;s29;s30;s20s25;s21s25;s31s32;s22s23s24s33;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;/rC:-11.9072,-7.9027,0;-10.538,-2.764,0;-6.7685,-9.2719,0;-11.9115,-6.9027,0;-11.0419,-8.404,0;-9.538,-2.7597,0;-11.0393,-3.6293,0;-7.7685,-9.2762,0;-6.2672,-8.4066,0;;.868,.5079,0;-11.0417,-6.3989,0;-10.1721,-7.9002,0;-9.0342,-3.6295,0;-10.5355,-4.4991,0;-8.2723,-8.4064,0;-6.771,-7.5368,0;.868,-1.5037,0;0,-1.0058,0;1.736,0,0;1.736,-1.0071,0;-10.1676,-6.8951,0;-9.5304,-4.5036,0;-7.7761,-7.5323,0;3.2858,-.5036,0;-.8653,-1.507,0;-5.1919,-4.0131,0;-6.0573,-4.5143,0;-4.3266,-3.5119,0;-6.9226,-5.0155,0;-1.7306,-2.0082,0;-3.4613,-3.0107,0;-7.7879,-5.5167,0;2.6938,.311,0;2.6938,-1.3184,0;-2.596,-2.5094,0;-8.6532,-6.0179,0;-12.3399,-8.1533,0;-10.7886,-2.3313,0;-6.5179,-9.7046,0;-12.3452,-6.6539,0;-11.0419,-8.904,0;-9.2892,-2.3259,0;-11.5393,-3.6292,0;-8.0173,-9.7099,0;-5.7672,-8.4066,0;-.4337,.2487,0;.868,1.0079,0;-11.0439,-5.8989,0;-9.7395,-8.1509,0;-8.5342,-3.6273,0;-10.7862,-4.9317,0;-8.7723,-8.4086,0;-6.5203,-7.1041,0;.8677,-2.0037,0;3.6573,-.169,0;3.6574,-.8382,0;-.6147,-1.9397,0;-1.1159,-1.0744,0;-5.4425,-3.5804,0;-4.9413,-4.4457,0;-5.8067,-4.947,0;-6.3079,-4.0816,0;-4.5772,-3.0792,0;-4.076,-3.9445,0;-6.672,-5.4482,0;-7.1732,-4.5828,0;-1.48,-2.4409,0;-1.9813,-1.5756,0;-3.7119,-2.578,0;-3.2107,-3.4433,0;-7.5373,-5.9494,0;-8.0385,-5.0841,0;

Duplicates CHEMBL5190354_m1;CHEMBL5222110

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190354_m1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190354_m1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190354_m1.sdf

Formula	C₃₃H₃₆O₃P
MW	511.62
InChIKey	ACUYTGNABAUBSG-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	73
Number_Heavy_Atoms	37
Number_Rings	5
Number_Bonds	77
Rotat_Bonds	13
Unbranched_Chain	9
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	2
XLogP3	0
XLogP	9.13
logP	6.5289
PSA	41.28
MR	156.296
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	93.9501
PM7_Total_Energy_ev	-5593.46435
PM7_Electronic_Energy_ev	-57080.38596
PM7_Dipole_Debye	11.48019
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.551
PM7_LUMO_Energy_ev	-3.546
PM7_COSMO_Area_square_ang	498.35
PM7_COSMO_Volue_cubic_ang	656.15
PM7_Electron_Affinity_ev	3.546
PM7_Ionization_Energy_ev	10.551
PM7_Energy_Gap_ev	7.005
PM7_Global_Hardness_ev	3.5025
PM7_Global_Softness_ev	0.28551034975017847
PM7_Chemical_Potential_ev	-7.0485
PM7_Electronigativity_ev	7.0485
PM7_Back_Donation_Energy_ev	-0.875625
PM7_Electrophilicity_ev	7.092270128479657
OPENEYE_Name	6-[2-(1,3-benzodioxol-5-yl)ethoxy]hexyl-triphenyl-phosphonium
SMILES	c1ccc(cc1)[P+](c2ccccc2)(c3ccccc3)CCCCCCOCCc4ccc5c(c4)OCO5
Canonical_SMILES	C(CCOCCc1ccc2c(c1)OCO2)CCCP(c1ccccc1)(c1ccccc1)c1ccccc1
InChI	1/C33H36O3P/c1(12-23-34-24-22-28-20-21-32-33(26-28)36-27-35-32)2-13-25-37(29-14-6-3-7-15-29,30-16-8-4-9-17-30)31-18-10-5-11-19-31/h3-11,14-21,26H,1-2,12-13,22-25,27H2/q+1
InChI_3D	1S/C33H37O3P/c1(12-23-34-24-22-28-20-21-32-33(26-28)36-27-35-32)2-13-25-37(29-14-6-3-7-15-29,30-16-8-4-9-17-30)31-18-10-5-11-19-31/h3-11,14-21,26,37H,1-2,12-13,22-25,27H2
AuxInfo	1/0/N:27,28,1,2,3,4,5,6,7,8,9,29,30,12,13,14,15,16,17,10,11,26,32,31,33,18,25,19,22,23,24,20,21,36,34,35,37/E:(3,4,5)(6,7,8,9,10,11)(14,15,16,17,18,19)(29,30,31)/CRV:37+1/rA:73nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOP+HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;s2;d3;s3;;d10;s4;d5;s6;d7;s8;d9;;s10d18;s11;s18d20;d12s13;d14s15;d16s17;;s19;;s27;s27;s28;s26;s29;s30;s20s25;s21s25;s31s32;s22s23s24s33;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s25;s25;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;/rC:-11.9072,-7.9027,0;-10.538,-2.764,0;-6.7685,-9.2719,0;-11.9115,-6.9027,0;-11.0419,-8.404,0;-9.538,-2.7597,0;-11.0393,-3.6293,0;-7.7685,-9.2762,0;-6.2672,-8.4066,0;;.868,.5079,0;-11.0417,-6.3989,0;-10.1721,-7.9002,0;-9.0342,-3.6295,0;-10.5355,-4.4991,0;-8.2723,-8.4064,0;-6.771,-7.5368,0;.868,-1.5037,0;0,-1.0058,0;1.736,0,0;1.736,-1.0071,0;-10.1676,-6.8951,0;-9.5304,-4.5036,0;-7.7761,-7.5323,0;3.2858,-.5036,0;-.8653,-1.507,0;-5.1919,-4.0131,0;-6.0573,-4.5143,0;-4.3266,-3.5119,0;-6.9226,-5.0155,0;-1.7306,-2.0082,0;-3.4613,-3.0107,0;-7.7879,-5.5167,0;2.6938,.311,0;2.6938,-1.3184,0;-2.596,-2.5094,0;-8.6532,-6.0179,0;-12.3399,-8.1533,0;-10.7886,-2.3313,0;-6.5179,-9.7046,0;-12.3452,-6.6539,0;-11.0419,-8.904,0;-9.2892,-2.3259,0;-11.5393,-3.6292,0;-8.0173,-9.7099,0;-5.7672,-8.4066,0;-.4337,.2487,0;.868,1.0079,0;-11.0439,-5.8989,0;-9.7395,-8.1509,0;-8.5342,-3.6273,0;-10.7862,-4.9317,0;-8.7723,-8.4086,0;-6.5203,-7.1041,0;.8677,-2.0037,0;3.6573,-.169,0;3.6574,-.8382,0;-.6147,-1.9397,0;-1.1159,-1.0744,0;-5.4425,-3.5804,0;-4.9413,-4.4457,0;-5.8067,-4.947,0;-6.3079,-4.0816,0;-4.5772,-3.0792,0;-4.076,-3.9445,0;-6.672,-5.4482,0;-7.1732,-4.5828,0;-1.48,-2.4409,0;-1.9813,-1.5756,0;-3.7119,-2.578,0;-3.2107,-3.4433,0;-7.5373,-5.9494,0;-8.0385,-5.0841,0;
Duplicates	CHEMBL5190354_m1;CHEMBL5222110
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190354_m1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190354_m1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190354_m1.sdf