CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106241_s0 (6560)

Formula C₁₄H₁₅O₃P

MW 262.24

InChIKey YAYLALBOLHVEPV-LUXCBXFANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 34

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 1

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 0

XLogP3 0

XLogP 3.16

logP 3.2621

PSA 67.34

MR 71.8481

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -144.53845

PM7_Total_Energy_ev -2985.66748

PM7_Electronic_Energy_ev -18941.4877

PM7_Dipole_Debye 1.63236

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.258

PM7_LUMO_Energy_ev 0.026

PM7_COSMO_Area_square_ang 279.4

PM7_COSMO_Volue_cubic_ang 311.51

PM7_Electron_Affinity_ev -0.026

PM7_Ionization_Energy_ev 9.258

PM7_Energy_Gap_ev 9.284

PM7_Global_Hardness_ev 4.642

PM7_Global_Softness_ev 0.2154243860404998

PM7_Chemical_Potential_ev -4.616

PM7_Electronigativity_ev 4.616

PM7_Back_Donation_Energy_ev -1.1605

PM7_Electrophilicity_ev 2.2950728134424816

OPENEYE_Name [(~{R})-phenyl(p-tolyl)methyl]phosphonic acid

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

Canonical_SMILES Cc1ccc(cc1)[C@H](P(=O)(O)O)c1ccccc1

InChI 1/C14H15O3P/c1-11-7-9-13(10-8-11)14(18(15,16)17)12-5-3-2-4-6-12/h2-10,14H,1H3,(H2,15,16,17)/f/h15-16H

InChI_3D 1S/C14H15O3P/c1-11-7-9-13(10-8-11)14(18(15,16)17)12-5-3-2-4-6-12/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/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/E:(3,4)(5,6)(7,8)(9,10)(15,16)/rA:33cCCCCCCCCCCCCCCOOOPHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;s6d7;d4s5;s8d9;s10;s11s12;;;;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;-3.2629,4.6279,0;-3.2629,2.8929,0;-2.2577,4.6279,0;-2.2577,2.8929,0;-3.7604,3.7604,0;0,2.0104,0;-1.75,3.7604,0;-4.7604,3.7604,0;0,3.7604,0;-1,4.7604,0;1,4.7604,0;0,5.7604,0;0,4.7604,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-3.5135,5.0605,0;-3.5135,2.4603,0;-2.009,5.0616,0;-2.009,2.4592,0;-4.7604,3.2604,0;-4.7604,4.2604,0;-5.2604,3.7604,0;.5,3.7604,0;1.25,5.1934,0;-.433,6.0104,0;

Duplicates CHEMBL106241_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106241_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106241_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106241_s0.sdf

Formula	C₁₄H₁₅O₃P
MW	262.24
InChIKey	YAYLALBOLHVEPV-LUXCBXFANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	34
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	1
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	0
XLogP3	0
XLogP	3.16
logP	3.2621
PSA	67.34
MR	71.8481
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-144.53845
PM7_Total_Energy_ev	-2985.66748
PM7_Electronic_Energy_ev	-18941.4877
PM7_Dipole_Debye	1.63236
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.258
PM7_LUMO_Energy_ev	0.026
PM7_COSMO_Area_square_ang	279.4
PM7_COSMO_Volue_cubic_ang	311.51
PM7_Electron_Affinity_ev	-0.026
PM7_Ionization_Energy_ev	9.258
PM7_Energy_Gap_ev	9.284
PM7_Global_Hardness_ev	4.642
PM7_Global_Softness_ev	0.2154243860404998
PM7_Chemical_Potential_ev	-4.616
PM7_Electronigativity_ev	4.616
PM7_Back_Donation_Energy_ev	-1.1605
PM7_Electrophilicity_ev	2.2950728134424816
OPENEYE_Name	[(~{R})-phenyl(p-tolyl)methyl]phosphonic acid
SMILES	c1ccc(cc1)C(c2ccc(cc2)C)P(=O)(O)O
Canonical_SMILES	Cc1ccc(cc1)[C@H](P(=O)(O)O)c1ccccc1
InChI	1/C14H15O3P/c1-11-7-9-13(10-8-11)14(18(15,16)17)12-5-3-2-4-6-12/h2-10,14H,1H3,(H2,15,16,17)/f/h15-16H
InChI_3D	1S/C14H15O3P/c1-11-7-9-13(10-8-11)14(18(15,16)17)12-5-3-2-4-6-12/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/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/E:(3,4)(5,6)(7,8)(9,10)(15,16)/rA:33cCCCCCCCCCCCCCCOOOPHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;s6d7;d4s5;s8d9;s10;s11s12;;;;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;-3.2629,4.6279,0;-3.2629,2.8929,0;-2.2577,4.6279,0;-2.2577,2.8929,0;-3.7604,3.7604,0;0,2.0104,0;-1.75,3.7604,0;-4.7604,3.7604,0;0,3.7604,0;-1,4.7604,0;1,4.7604,0;0,5.7604,0;0,4.7604,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-3.5135,5.0605,0;-3.5135,2.4603,0;-2.009,5.0616,0;-2.009,2.4592,0;-4.7604,3.2604,0;-4.7604,4.2604,0;-5.2604,3.7604,0;.5,3.7604,0;1.25,5.1934,0;-.433,6.0104,0;
Duplicates	CHEMBL106241_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106241_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106241_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106241_s0.sdf