CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191573_s0 (2533912)

Formula C₁₈H₂₇O₆P

MW 370.38

InChIKey VZWBBOYNMPPAPH-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 25

Number_Rings 1

Number_Bonds 52

Rotat_Bonds 12

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 6

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3.22

logP 3.9455

PSA 91.87

MR 97.5703

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -290.72303

PM7_Total_Energy_ev -4524.61264

PM7_Electronic_Energy_ev -36794.49186

PM7_Dipole_Debye 6.47089

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.555

PM7_LUMO_Energy_ev -0.1

PM7_COSMO_Area_square_ang 364.83

PM7_COSMO_Volue_cubic_ang 459.47

PM7_Electron_Affinity_ev 0.1

PM7_Ionization_Energy_ev 8.555

PM7_Energy_Gap_ev 8.455

PM7_Global_Hardness_ev 4.2275

PM7_Global_Softness_ev 0.23654642223536368

PM7_Chemical_Potential_ev -4.3275

PM7_Electronigativity_ev 4.3275

PM7_Back_Donation_Energy_ev -1.056875

PM7_Electrophilicity_ev 2.2149327321111767

OPENEYE_Name ~{tert}-butyl 2-[[(~{E})-5-hydroxy-4-methyl-pent-3-enyl]-phenoxy-phosphoryl]oxyacetate

SMILES c1ccc(cc1)OP(=O)(CCC=C(C)CO)OCC(=O)OC(C)(C)C

Canonical_SMILES OC/C(=C/CC[P@](=O)(Oc1ccccc1)OCC(=O)OC(C)(C)C)/C

InChI 1/C18H27O6P/c1-15(13-19)9-8-12-25(21,24-16-10-6-5-7-11-16)22-14-17(20)23-18(2,3)4/h5-7,9-11,19H,8,12-14H2,1-4H3

InChI_3D 1S/C18H27O6P/c1-15(13-19)9-8-12-25(21,24-16-10-6-5-7-11-16)22-14-17(20)23-18(2,3)4/h5-7,9-11,19H,8,12-14H2,1-4H3/b15-9+/t25-/m1/s1

AuxInfo 1/0/N:10,11,12,13,1,2,3,14,7,4,5,17,15,16,8,6,9,18,21,19,20,24,23,22,25/E:(2,3,4)(6,7)(10,11)/rA:52cCCCCCCCCCCCCCCCCCCOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;w7;;s8;;;;s7;s8;s9;s14;s11s12s13;d9;;s15;s6;s9s18;s16;s17d20s22s24;s1;s2;s3;s4;s5;s7;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s21;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-3.4641,5.7604,0;-3.4641,6.7604,0;.634,6.8585,0;-4.3301,7.2604,0;1.134,9.4566,0;1.5,8.0905,0;-.2321,9.0905,0;-2.5981,5.2604,0;-2.5981,7.2604,0;.134,5.9925,0;-1.7321,4.7604,0;.634,8.5905,0;1.634,6.8585,0;-1.366,3.3944,0;-1.7321,7.7604,0;0,3.7604,0;.134,7.7245,0;-.366,5.1264,0;-.866,4.2604,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-3.8971,5.5104,0;-4.5801,6.8274,0;-4.0801,7.6934,0;-4.7631,7.5104,0;.701,9.7066,0;1.567,9.2066,0;1.384,9.8896,0;1.75,8.5235,0;1.25,7.6575,0;1.933,7.8405,0;-.4821,8.6575,0;.0179,9.5235,0;-.6651,9.3405,0;-2.3481,5.6934,0;-2.8481,4.8274,0;-2.8481,7.6934,0;-2.3481,6.8274,0;.567,5.7425,0;-.299,6.2425,0;-1.4821,5.1934,0;-1.9821,4.3274,0;-1.7321,8.2604,0;

Duplicates CHEMBL5191573_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191573_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191573_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191573_s0.sdf

Formula	C₁₈H₂₇O₆P
MW	370.38
InChIKey	VZWBBOYNMPPAPH-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	25
Number_Rings	1
Number_Bonds	52
Rotat_Bonds	12
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	6
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3.22
logP	3.9455
PSA	91.87
MR	97.5703
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-290.72303
PM7_Total_Energy_ev	-4524.61264
PM7_Electronic_Energy_ev	-36794.49186
PM7_Dipole_Debye	6.47089
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.555
PM7_LUMO_Energy_ev	-0.1
PM7_COSMO_Area_square_ang	364.83
PM7_COSMO_Volue_cubic_ang	459.47
PM7_Electron_Affinity_ev	0.1
PM7_Ionization_Energy_ev	8.555
PM7_Energy_Gap_ev	8.455
PM7_Global_Hardness_ev	4.2275
PM7_Global_Softness_ev	0.23654642223536368
PM7_Chemical_Potential_ev	-4.3275
PM7_Electronigativity_ev	4.3275
PM7_Back_Donation_Energy_ev	-1.056875
PM7_Electrophilicity_ev	2.2149327321111767
OPENEYE_Name	~{tert}-butyl 2-[[(~{E})-5-hydroxy-4-methyl-pent-3-enyl]-phenoxy-phosphoryl]oxyacetate
SMILES	c1ccc(cc1)OP(=O)(CCC=C(C)CO)OCC(=O)OC(C)(C)C
Canonical_SMILES	OC/C(=C/CC[P@](=O)(Oc1ccccc1)OCC(=O)OC(C)(C)C)/C
InChI	1/C18H27O6P/c1-15(13-19)9-8-12-25(21,24-16-10-6-5-7-11-16)22-14-17(20)23-18(2,3)4/h5-7,9-11,19H,8,12-14H2,1-4H3
InChI_3D	1S/C18H27O6P/c1-15(13-19)9-8-12-25(21,24-16-10-6-5-7-11-16)22-14-17(20)23-18(2,3)4/h5-7,9-11,19H,8,12-14H2,1-4H3/b15-9+/t25-/m1/s1
AuxInfo	1/0/N:10,11,12,13,1,2,3,14,7,4,5,17,15,16,8,6,9,18,21,19,20,24,23,22,25/E:(2,3,4)(6,7)(10,11)/rA:52cCCCCCCCCCCCCCCCCCCOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;w7;;s8;;;;s7;s8;s9;s14;s11s12s13;d9;;s15;s6;s9s18;s16;s17d20s22s24;s1;s2;s3;s4;s5;s7;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s21;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-3.4641,5.7604,0;-3.4641,6.7604,0;.634,6.8585,0;-4.3301,7.2604,0;1.134,9.4566,0;1.5,8.0905,0;-.2321,9.0905,0;-2.5981,5.2604,0;-2.5981,7.2604,0;.134,5.9925,0;-1.7321,4.7604,0;.634,8.5905,0;1.634,6.8585,0;-1.366,3.3944,0;-1.7321,7.7604,0;0,3.7604,0;.134,7.7245,0;-.366,5.1264,0;-.866,4.2604,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-3.8971,5.5104,0;-4.5801,6.8274,0;-4.0801,7.6934,0;-4.7631,7.5104,0;.701,9.7066,0;1.567,9.2066,0;1.384,9.8896,0;1.75,8.5235,0;1.25,7.6575,0;1.933,7.8405,0;-.4821,8.6575,0;.0179,9.5235,0;-.6651,9.3405,0;-2.3481,5.6934,0;-2.8481,4.8274,0;-2.8481,7.6934,0;-2.3481,6.8274,0;.567,5.7425,0;-.299,6.2425,0;-1.4821,5.1934,0;-1.9821,4.3274,0;-1.7321,8.2604,0;
Duplicates	CHEMBL5191573_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191573_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191573_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191500-0005191749/CHEMBL5191573_s0.sdf