CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107347_s0 (7836)

Formula C₁₄H₁₅O₄P

MW 278.24

InChIKey OBVZOSNJEONCQO-LUXCBXFANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 34

Number_Heavy_Atoms 19

Number_Rings 2

Number_Bonds 35

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.72

logP 2.9623

PSA 76.57

MR 73.3741

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -173.97751

PM7_Total_Energy_ev -3280.44411

PM7_Electronic_Energy_ev -20900.67352

PM7_Dipole_Debye 0.62848

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.907

PM7_LUMO_Energy_ev 0.035

PM7_COSMO_Area_square_ang 289.64

PM7_COSMO_Volue_cubic_ang 321.51

PM7_Electron_Affinity_ev -0.035

PM7_Ionization_Energy_ev 8.907

PM7_Energy_Gap_ev 8.942

PM7_Global_Hardness_ev 4.471

PM7_Global_Softness_ev 0.22366360993066428

PM7_Chemical_Potential_ev -4.436

PM7_Electronigativity_ev 4.436

PM7_Back_Donation_Energy_ev -1.11775

PM7_Electrophilicity_ev 2.2006369939610826

OPENEYE_Name [(~{R})-(4-methoxyphenyl)-phenyl-methyl]phosphonic acid

SMILES c1ccc(cc1)C(c2ccc(cc2)OC)P(=O)(O)O

Canonical_SMILES COc1ccc(cc1)[C@H](P(=O)(O)O)c1ccccc1

InChI 1/C14H15O4P/c1-18-13-9-7-12(8-10-13)14(19(15,16)17)11-5-3-2-4-6-11/h2-10,14H,1H3,(H2,15,16,17)/f/h15-16H

InChI_3D 1S/C14H15O4P/c1-18-13-9-7-12(8-10-13)14(19(15,16)17)11-5-3-2-4-6-11/h2-10,14H,1H3,(H2,15,16,17)/t14-/m1/s1

AuxInfo 1/1/N:13,1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17,18,19/E:(3,4)(5,6)(7,8)(9,10)(15,16,17)/F:13,1,2,3,4,5,6,7,8,9,10,11,12,14,16,17,15,18,19/E:(3,4)(5,6)(7,8)(9,10)(15,16)/rA:34cCCCCCCCCCCCCCCOOOOPHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;;s10s11;;;;s12s13;s14d15s16s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s13;s13;s14;s16;s17;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;2.2475,4.6279,0;2.2475,2.8929,0;3.2527,4.6279,0;3.2527,2.8929,0;0,2.0104,0;1.75,3.7604,0;3.7604,3.7604,0;5.2604,4.6264,0;0,3.7604,0;-1,2.7604,0;-1,4.7604,0;-2,3.7604,0;4.7604,3.7604,0;-1,3.7604,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.9969,5.0605,0;1.9969,2.4603,0;3.5014,5.0616,0;3.5014,2.4592,0;4.8274,4.8764,0;5.6934,4.3764,0;5.5104,5.0594,0;0,4.2604,0;-1.433,5.0104,0;-2.25,3.3274,0;

Duplicates CHEMBL107347_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107347_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107347_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107347_s0.sdf

Formula	C₁₄H₁₅O₄P
MW	278.24
InChIKey	OBVZOSNJEONCQO-LUXCBXFANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	34
Number_Heavy_Atoms	19
Number_Rings	2
Number_Bonds	35
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.72
logP	2.9623
PSA	76.57
MR	73.3741
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-173.97751
PM7_Total_Energy_ev	-3280.44411
PM7_Electronic_Energy_ev	-20900.67352
PM7_Dipole_Debye	0.62848
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.907
PM7_LUMO_Energy_ev	0.035
PM7_COSMO_Area_square_ang	289.64
PM7_COSMO_Volue_cubic_ang	321.51
PM7_Electron_Affinity_ev	-0.035
PM7_Ionization_Energy_ev	8.907
PM7_Energy_Gap_ev	8.942
PM7_Global_Hardness_ev	4.471
PM7_Global_Softness_ev	0.22366360993066428
PM7_Chemical_Potential_ev	-4.436
PM7_Electronigativity_ev	4.436
PM7_Back_Donation_Energy_ev	-1.11775
PM7_Electrophilicity_ev	2.2006369939610826
OPENEYE_Name	[(~{R})-(4-methoxyphenyl)-phenyl-methyl]phosphonic acid
SMILES	c1ccc(cc1)C(c2ccc(cc2)OC)P(=O)(O)O
Canonical_SMILES	COc1ccc(cc1)[C@H](P(=O)(O)O)c1ccccc1
InChI	1/C14H15O4P/c1-18-13-9-7-12(8-10-13)14(19(15,16)17)11-5-3-2-4-6-11/h2-10,14H,1H3,(H2,15,16,17)/f/h15-16H
InChI_3D	1S/C14H15O4P/c1-18-13-9-7-12(8-10-13)14(19(15,16)17)11-5-3-2-4-6-11/h2-10,14H,1H3,(H2,15,16,17)/t14-/m1/s1
AuxInfo	1/1/N:13,1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17,18,19/E:(3,4)(5,6)(7,8)(9,10)(15,16,17)/F:13,1,2,3,4,5,6,7,8,9,10,11,12,14,16,17,15,18,19/E:(3,4)(5,6)(7,8)(9,10)(15,16)/rA:34cCCCCCCCCCCCCCCOOOOPHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;;s10s11;;;;s12s13;s14d15s16s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s13;s13;s14;s16;s17;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;2.2475,4.6279,0;2.2475,2.8929,0;3.2527,4.6279,0;3.2527,2.8929,0;0,2.0104,0;1.75,3.7604,0;3.7604,3.7604,0;5.2604,4.6264,0;0,3.7604,0;-1,2.7604,0;-1,4.7604,0;-2,3.7604,0;4.7604,3.7604,0;-1,3.7604,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.9969,5.0605,0;1.9969,2.4603,0;3.5014,5.0616,0;3.5014,2.4592,0;4.8274,4.8764,0;5.6934,4.3764,0;5.5104,5.0594,0;0,4.2604,0;-1.433,5.0104,0;-2.25,3.3274,0;
Duplicates	CHEMBL107347_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107347_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107347_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107250-0000107499/CHEMBL107347_s0.sdf