CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197996_m1 (2540899)

Formula C₃₃H₃₈O₃P

MW 513.64

InChIKey ZWASPJDXDHCNDY-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 75

Number_Heavy_Atoms 37

Number_Rings 4

Number_Bonds 78

Rotat_Bonds 14

Unbranched_Chain 8

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 8.84

logP 6.4273

PSA 41.28

MR 158.41

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 80.37005

PM7_Total_Energy_ev -5620.67273

PM7_Electronic_Energy_ev -58089.73253

PM7_Dipole_Debye 9.75768

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.283

PM7_LUMO_Energy_ev -3.409

PM7_COSMO_Area_square_ang 508.76

PM7_COSMO_Volue_cubic_ang 667.16

PM7_Electron_Affinity_ev 3.409

PM7_Ionization_Energy_ev 10.283

PM7_Energy_Gap_ev 6.874

PM7_Global_Hardness_ev 3.437

PM7_Global_Softness_ev 0.2909514111143439

PM7_Chemical_Potential_ev -6.846

PM7_Electronigativity_ev 6.846

PM7_Back_Donation_Energy_ev -0.85925

PM7_Electrophilicity_ev 6.818114052953157

OPENEYE_Name 5-[2-(3,4-dimethoxyphenyl)ethoxy]pentyl-triphenyl-phosphonium

SMILES c1ccc(cc1)[P+](c2ccccc2)(c3ccccc3)CCCCCOCCc4ccc(c(c4)OC)OC

Canonical_SMILES COc1cc(CCOCCCCCP(c2ccccc2)(c2ccccc2)c2ccccc2)ccc1OC

InChI 1/C33H38O3P/c1-34-32-22-21-28(27-33(32)35-2)23-25-36-24-13-6-14-26-37(29-15-7-3-8-16-29,30-17-9-4-10-18-30)31-19-11-5-12-20-31/h3-5,7-12,15-22,27H,6,13-14,23-26H2,1-2H3/q+1

InChI_3D 1S/C33H39O3P/c1-34-32-22-21-28(27-33(32)35-2)23-25-36-24-13-6-14-26-37(29-15-7-3-8-16-29,30-17-9-4-10-18-30)31-19-11-5-12-20-31/h3-5,7-12,15-22,27,37H,6,13-14,23-26H2,1-2H3

AuxInfo 1/0/N:25,26,1,2,3,28,4,5,6,7,8,9,29,30,12,13,14,15,16,17,10,11,27,32,31,33,18,19,22,23,24,20,21,34,35,36,37/E:(3,4,5)(7,8,9,10,11,12)(15,16,17,18,19,20)(29,30,31)/CRV:37+1/rA:75nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOP+HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;s2;d3;s3;;d10;s4;d5;s6;d7;s8;d9;;s10d18;s11;s18d20;d12s13;d14s15;d16s17;;;s19;;s28;s28;s27;s29;s30;s20s25;s21s26;s31s32;s22s23s24s33;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;/rC:;-3.7604,3.7604,0;3.7604,3.7604,0;-.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;-.8653,13.2617,0;-.8697,14.2617,0;-.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;.8698,13.2643,0;0,12.7604,0;.0001,14.7656,0;.8743,14.2694,0;0,2.0104,0;-1.75,3.7604,0;1.75,3.7604,0;-.8725,16.2617,0;2.6063,14.2719,0;0,11.7604,0;0,6.7604,0;0,7.7604,0;0,5.7604,0;0,10.7604,0;0,8.7604,0;0,4.7604,0;-.0043,15.7655,0;1.7396,14.7707,0;0,9.7604,0;0,3.7604,0;0,-.5,0;-4.2604,3.7604,0;4.2604,3.7604,0;-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;-1.298,13.011,0;-1.3034,14.5104,0;-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;1.3024,13.0136,0;-1.1206,15.8276,0;-.6244,16.6958,0;-1.3066,16.5098,0;2.3569,13.8385,0;2.8557,14.7053,0;3.0397,14.0225,0;.5,11.7604,0;-.5,11.7604,0;.5,6.7604,0;-.5,6.7604,0;-.5,7.7604,0;.5,7.7604,0;.5,5.7604,0;-.5,5.7604,0;.5,10.7604,0;-.5,10.7604,0;-.5,8.7604,0;.5,8.7604,0;.5,4.7604,0;-.5,4.7604,0;

Duplicates CHEMBL5197996_m1;CHEMBL5222436

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197996_m1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197996_m1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197996_m1.sdf

Formula	C₃₃H₃₈O₃P
MW	513.64
InChIKey	ZWASPJDXDHCNDY-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	75
Number_Heavy_Atoms	37
Number_Rings	4
Number_Bonds	78
Rotat_Bonds	14
Unbranched_Chain	8
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	8.84
logP	6.4273
PSA	41.28
MR	158.41
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	80.37005
PM7_Total_Energy_ev	-5620.67273
PM7_Electronic_Energy_ev	-58089.73253
PM7_Dipole_Debye	9.75768
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.283
PM7_LUMO_Energy_ev	-3.409
PM7_COSMO_Area_square_ang	508.76
PM7_COSMO_Volue_cubic_ang	667.16
PM7_Electron_Affinity_ev	3.409
PM7_Ionization_Energy_ev	10.283
PM7_Energy_Gap_ev	6.874
PM7_Global_Hardness_ev	3.437
PM7_Global_Softness_ev	0.2909514111143439
PM7_Chemical_Potential_ev	-6.846
PM7_Electronigativity_ev	6.846
PM7_Back_Donation_Energy_ev	-0.85925
PM7_Electrophilicity_ev	6.818114052953157
OPENEYE_Name	5-[2-(3,4-dimethoxyphenyl)ethoxy]pentyl-triphenyl-phosphonium
SMILES	c1ccc(cc1)[P+](c2ccccc2)(c3ccccc3)CCCCCOCCc4ccc(c(c4)OC)OC
Canonical_SMILES	COc1cc(CCOCCCCCP(c2ccccc2)(c2ccccc2)c2ccccc2)ccc1OC
InChI	1/C33H38O3P/c1-34-32-22-21-28(27-33(32)35-2)23-25-36-24-13-6-14-26-37(29-15-7-3-8-16-29,30-17-9-4-10-18-30)31-19-11-5-12-20-31/h3-5,7-12,15-22,27H,6,13-14,23-26H2,1-2H3/q+1
InChI_3D	1S/C33H39O3P/c1-34-32-22-21-28(27-33(32)35-2)23-25-36-24-13-6-14-26-37(29-15-7-3-8-16-29,30-17-9-4-10-18-30)31-19-11-5-12-20-31/h3-5,7-12,15-22,27,37H,6,13-14,23-26H2,1-2H3
AuxInfo	1/0/N:25,26,1,2,3,28,4,5,6,7,8,9,29,30,12,13,14,15,16,17,10,11,27,32,31,33,18,19,22,23,24,20,21,34,35,36,37/E:(3,4,5)(7,8,9,10,11,12)(15,16,17,18,19,20)(29,30,31)/CRV:37+1/rA:75nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOP+HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;s1;d2;s2;d3;s3;;d10;s4;d5;s6;d7;s8;d9;;s10d18;s11;s18d20;d12s13;d14s15;d16s17;;;s19;;s28;s28;s27;s29;s30;s20s25;s21s26;s31s32;s22s23s24s33;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;/rC:;-3.7604,3.7604,0;3.7604,3.7604,0;-.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;-.8653,13.2617,0;-.8697,14.2617,0;-.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;.8698,13.2643,0;0,12.7604,0;.0001,14.7656,0;.8743,14.2694,0;0,2.0104,0;-1.75,3.7604,0;1.75,3.7604,0;-.8725,16.2617,0;2.6063,14.2719,0;0,11.7604,0;0,6.7604,0;0,7.7604,0;0,5.7604,0;0,10.7604,0;0,8.7604,0;0,4.7604,0;-.0043,15.7655,0;1.7396,14.7707,0;0,9.7604,0;0,3.7604,0;0,-.5,0;-4.2604,3.7604,0;4.2604,3.7604,0;-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;-1.298,13.011,0;-1.3034,14.5104,0;-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;1.3024,13.0136,0;-1.1206,15.8276,0;-.6244,16.6958,0;-1.3066,16.5098,0;2.3569,13.8385,0;2.8557,14.7053,0;3.0397,14.0225,0;.5,11.7604,0;-.5,11.7604,0;.5,6.7604,0;-.5,6.7604,0;-.5,7.7604,0;.5,7.7604,0;.5,5.7604,0;-.5,5.7604,0;.5,10.7604,0;-.5,10.7604,0;-.5,8.7604,0;.5,8.7604,0;.5,4.7604,0;-.5,4.7604,0;
Duplicates	CHEMBL5197996_m1;CHEMBL5222436
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197996_m1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197996_m1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197996_m1.sdf