CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109957_m2 (10737)

Formula C₁₃H₁₁O₃P

MW 246.2

InChIKey QJMJDDSGCDBFNM-SIOTXPFQNA-L

Entry_Date 2023-09-01

Net_Charge -2

Number_Atoms 30

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 31

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.57

logP 3.0313

PSA 67.34

MR 67.8311

ABS 0.85

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -102.69403

PM7_Total_Energy_ev -2807.51222

PM7_Electronic_Energy_ev -16068.86009

PM7_Dipole_Debye 25.36056

PM7_Point_Group C1

PM7_HOMO_Energy_ev 0.229

PM7_LUMO_Energy_ev 4.722

PM7_COSMO_Area_square_ang 260.92

PM7_COSMO_Volue_cubic_ang 281.42

PM7_Electron_Affinity_ev -4.722

PM7_Ionization_Energy_ev -0.229

PM7_Energy_Gap_ev 4.493

PM7_Global_Hardness_ev 2.2465

PM7_Global_Softness_ev 0.44513687959047404

PM7_Chemical_Potential_ev 2.4755

PM7_Electronigativity_ev -2.4755

PM7_Back_Donation_Energy_ev -0.561625

PM7_Electrophilicity_ev 1.363921711551302

OPENEYE_Name dioxido-oxo-[(3-phenylphenyl)methyl]-$l^{5}-phosphane

SMILES c1ccc(cc1)c2cccc(c2)CP(=O)([O-])[O-]

Canonical_SMILES OP(=O)(Cc1cccc(c1)c1ccccc1)O

InChI 1/C13H13O3P/c14-17(15,16)10-11-5-4-8-13(9-11)12-6-2-1-3-7-12/h1-9H,10H2,(H2,14,15,16)/p-2/fC13H11O3P/q-2

InChI_3D 1S/C13H13O3P/c14-17(15,16)10-11-5-4-8-13(9-11)12-6-2-1-3-7-12/h1-9H,10H2,(H2,14,15,16)

AuxInfo 1/1/N:1,2,3,4,8,5,6,7,9,13,12,10,11,14,15,16,17/E:(2,3)(6,7)(14,15,16)/F:m/E:m/rA:28nCCCCCCCCCCCCCO-O-OPHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;s4;;d5s6;s7d9s10;d8s9;s12;;;;s13s14s15d16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s13;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8697,4.5117,0;-.8675,1.5027,0;.8675,1.5027,0;-.8653,3.5117,0;.0001,5.0156,0;.8698,3.5143,0;0,2.0104,0;0,3.0104,0;.8743,4.5194,0;1.7396,5.0207,0;2.1036,6.3872,0;3.1061,4.6566,0;3.4702,6.0232,0;2.6049,5.5219,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3034,4.7604,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.298,3.261,0;-.0021,5.5156,0;1.3024,3.2636,0;1.4889,5.4533,0;1.9902,4.588,0;

Duplicates CHEMBL109957_m2

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109957_m2.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109957_m2.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109957_m2.sdf

Formula	C₁₃H₁₁O₃P
MW	246.2
InChIKey	QJMJDDSGCDBFNM-SIOTXPFQNA-L
Entry_Date	2023-09-01
Net_Charge	-2
Number_Atoms	30
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	31
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.57
logP	3.0313
PSA	67.34
MR	67.8311
ABS	0.85
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-102.69403
PM7_Total_Energy_ev	-2807.51222
PM7_Electronic_Energy_ev	-16068.86009
PM7_Dipole_Debye	25.36056
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	0.229
PM7_LUMO_Energy_ev	4.722
PM7_COSMO_Area_square_ang	260.92
PM7_COSMO_Volue_cubic_ang	281.42
PM7_Electron_Affinity_ev	-4.722
PM7_Ionization_Energy_ev	-0.229
PM7_Energy_Gap_ev	4.493
PM7_Global_Hardness_ev	2.2465
PM7_Global_Softness_ev	0.44513687959047404
PM7_Chemical_Potential_ev	2.4755
PM7_Electronigativity_ev	-2.4755
PM7_Back_Donation_Energy_ev	-0.561625
PM7_Electrophilicity_ev	1.363921711551302
OPENEYE_Name	dioxido-oxo-[(3-phenylphenyl)methyl]-$l^{5}-phosphane
SMILES	c1ccc(cc1)c2cccc(c2)CP(=O)([O-])[O-]
Canonical_SMILES	OP(=O)(Cc1cccc(c1)c1ccccc1)O
InChI	1/C13H13O3P/c14-17(15,16)10-11-5-4-8-13(9-11)12-6-2-1-3-7-12/h1-9H,10H2,(H2,14,15,16)/p-2/fC13H11O3P/q-2
InChI_3D	1S/C13H13O3P/c14-17(15,16)10-11-5-4-8-13(9-11)12-6-2-1-3-7-12/h1-9H,10H2,(H2,14,15,16)
AuxInfo	1/1/N:1,2,3,4,8,5,6,7,9,13,12,10,11,14,15,16,17/E:(2,3)(6,7)(14,15,16)/F:m/E:m/rA:28nCCCCCCCCCCCCCO-O-OPHHHHHHHHHHH/rB:d1;s1;;s2;d3;d4;s4;;d5s6;s7d9s10;d8s9;s12;;;;s13s14s15d16;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s13;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8697,4.5117,0;-.8675,1.5027,0;.8675,1.5027,0;-.8653,3.5117,0;.0001,5.0156,0;.8698,3.5143,0;0,2.0104,0;0,3.0104,0;.8743,4.5194,0;1.7396,5.0207,0;2.1036,6.3872,0;3.1061,4.6566,0;3.4702,6.0232,0;2.6049,5.5219,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3034,4.7604,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.298,3.261,0;-.0021,5.5156,0;1.3024,3.2636,0;1.4889,5.4533,0;1.9902,4.588,0;
Duplicates	CHEMBL109957_m2
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109957_m2.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109957_m2.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109957_m2.sdf