CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108210 (8775)

Formula C₂₅H₂₁O₃P

MW 400.41

InChIKey VGPQYODKFJUELV-PJQSKVNONA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 53

Rotat_Bonds 7

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 6.58

logP 6.2877

PSA 67.34

MR 117.754

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -89.47193

PM7_Total_Energy_ev -4417.13882

PM7_Electronic_Energy_ev -34757.00269

PM7_Dipole_Debye 1.46183

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.156

PM7_LUMO_Energy_ev -0.36

PM7_COSMO_Area_square_ang 417.46

PM7_COSMO_Volue_cubic_ang 477.66

PM7_Electron_Affinity_ev 0.36

PM7_Ionization_Energy_ev 9.156

PM7_Energy_Gap_ev 8.796

PM7_Global_Hardness_ev 4.398

PM7_Global_Softness_ev 0.22737608003638018

PM7_Chemical_Potential_ev -4.758

PM7_Electronigativity_ev 4.758

PM7_Back_Donation_Energy_ev -1.0995

PM7_Electrophilicity_ev 2.5737339699863573

OPENEYE_Name bis(4-phenylphenyl)methylphosphonic acid

SMILES c1ccc(cc1)c2ccc(cc2)C(c3ccc(cc3)c4ccccc4)P(=O)(O)O

Canonical_SMILES OP(=O)(C(c1ccc(cc1)c1ccccc1)c1ccc(cc1)c1ccccc1)O

InChI 1/C25H21O3P/c26-29(27,28)25(23-15-11-21(12-16-23)19-7-3-1-4-8-19)24-17-13-22(14-18-24)20-9-5-2-6-10-20/h1-18,25H,(H2,26,27,28)/f/h26-27H

InChI_3D 1S/C25H21O3P/c26-29(27,28)25(23-15-11-21(12-16-23)19-7-3-1-4-8-19)24-17-13-22(14-18-24)20-9-5-2-6-10-20/h1-18,25H,(H2,26,27,28)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22,23,24,25,26,27,28,29/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12,13,14)(15,16,17,18)(19,20)(21,22)(23,24)(26,27,28)/F:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22,23,24,25,27,28,26,29/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12,13,14)(15,16,17,18)(19,20)(21,22)(23,24)(26,27)/rA:50nCCCCCCCCCCCCCCCCCCCCCCCCCOOOPHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;;;;;d11;s12;d13;s14;d7s8;d9s10;s11d12s19;s13d14s20;s15d16;s17d18;s23s24;;;;s25d26s27s28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s25;s27;s28;/rC:;-6.7708,6.7708,0;-.8675,.4975,0;.8675,.4975,0;-6.2733,7.6383,0;-6.2733,5.9033,0;-.8675,1.5027,0;.8675,1.5027,0;-5.2681,7.6383,0;-5.2681,5.9033,0;-.8675,3.5079,0;.8675,3.5079,0;-3.2629,7.6383,0;-3.2629,5.9033,0;-.8675,4.5131,0;.8675,4.5131,0;-2.2577,7.6383,0;-2.2577,5.9033,0;0,2.0104,0;-4.7604,6.7708,0;0,3.0104,0;-3.7604,6.7708,0;0,5.0208,0;-1.75,6.7708,0;0,6.7708,0;-1,7.7708,0;1,7.7708,0;0,8.7708,0;0,7.7708,0;0,-.5,0;-7.2708,6.7708,0;-1.3001,.2469,0;1.3001,.2469,0;-6.5239,8.0709,0;-6.5239,5.4707,0;-1.3012,1.7514,0;1.3012,1.7514,0;-5.0194,8.072,0;-5.0194,5.4696,0;-1.3001,3.2573,0;1.3001,3.2573,0;-3.5135,8.0709,0;-3.5135,5.4707,0;-1.3012,4.7618,0;1.3012,4.7618,0;-2.009,8.072,0;-2.009,5.4696,0;.5,6.7708,0;1.25,8.2038,0;-.433,9.0208,0;

Duplicates CHEMBL108210

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108210.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108210.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108210.sdf

Formula	C₂₅H₂₁O₃P
MW	400.41
InChIKey	VGPQYODKFJUELV-PJQSKVNONA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	53
Rotat_Bonds	7
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	6.58
logP	6.2877
PSA	67.34
MR	117.754
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-89.47193
PM7_Total_Energy_ev	-4417.13882
PM7_Electronic_Energy_ev	-34757.00269
PM7_Dipole_Debye	1.46183
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.156
PM7_LUMO_Energy_ev	-0.36
PM7_COSMO_Area_square_ang	417.46
PM7_COSMO_Volue_cubic_ang	477.66
PM7_Electron_Affinity_ev	0.36
PM7_Ionization_Energy_ev	9.156
PM7_Energy_Gap_ev	8.796
PM7_Global_Hardness_ev	4.398
PM7_Global_Softness_ev	0.22737608003638018
PM7_Chemical_Potential_ev	-4.758
PM7_Electronigativity_ev	4.758
PM7_Back_Donation_Energy_ev	-1.0995
PM7_Electrophilicity_ev	2.5737339699863573
OPENEYE_Name	bis(4-phenylphenyl)methylphosphonic acid
SMILES	c1ccc(cc1)c2ccc(cc2)C(c3ccc(cc3)c4ccccc4)P(=O)(O)O
Canonical_SMILES	OP(=O)(C(c1ccc(cc1)c1ccccc1)c1ccc(cc1)c1ccccc1)O
InChI	1/C25H21O3P/c26-29(27,28)25(23-15-11-21(12-16-23)19-7-3-1-4-8-19)24-17-13-22(14-18-24)20-9-5-2-6-10-20/h1-18,25H,(H2,26,27,28)/f/h26-27H
InChI_3D	1S/C25H21O3P/c26-29(27,28)25(23-15-11-21(12-16-23)19-7-3-1-4-8-19)24-17-13-22(14-18-24)20-9-5-2-6-10-20/h1-18,25H,(H2,26,27,28)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22,23,24,25,26,27,28,29/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12,13,14)(15,16,17,18)(19,20)(21,22)(23,24)(26,27,28)/F:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22,23,24,25,27,28,26,29/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12,13,14)(15,16,17,18)(19,20)(21,22)(23,24)(26,27)/rA:50nCCCCCCCCCCCCCCCCCCCCCCCCCOOOPHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;;;;;d11;s12;d13;s14;d7s8;d9s10;s11d12s19;s13d14s20;s15d16;s17d18;s23s24;;;;s25d26s27s28;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s25;s27;s28;/rC:;-6.7708,6.7708,0;-.8675,.4975,0;.8675,.4975,0;-6.2733,7.6383,0;-6.2733,5.9033,0;-.8675,1.5027,0;.8675,1.5027,0;-5.2681,7.6383,0;-5.2681,5.9033,0;-.8675,3.5079,0;.8675,3.5079,0;-3.2629,7.6383,0;-3.2629,5.9033,0;-.8675,4.5131,0;.8675,4.5131,0;-2.2577,7.6383,0;-2.2577,5.9033,0;0,2.0104,0;-4.7604,6.7708,0;0,3.0104,0;-3.7604,6.7708,0;0,5.0208,0;-1.75,6.7708,0;0,6.7708,0;-1,7.7708,0;1,7.7708,0;0,8.7708,0;0,7.7708,0;0,-.5,0;-7.2708,6.7708,0;-1.3001,.2469,0;1.3001,.2469,0;-6.5239,8.0709,0;-6.5239,5.4707,0;-1.3012,1.7514,0;1.3012,1.7514,0;-5.0194,8.072,0;-5.0194,5.4696,0;-1.3001,3.2573,0;1.3001,3.2573,0;-3.5135,8.0709,0;-3.5135,5.4707,0;-1.3012,4.7618,0;1.3012,4.7618,0;-2.009,8.072,0;-2.009,5.4696,0;.5,6.7708,0;1.25,8.2038,0;-.433,9.0208,0;
Duplicates	CHEMBL108210
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108210.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108210.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108000-0000108249/CHEMBL108210.sdf