CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07487 (6935)

Formula C₁₁H₁₄O₃P

MW 225.2

InChIKey QTHZTDVLJRQOGF-HLVRBMNENA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 30

Number_Heavy_Atoms 15

Number_Rings 2

Number_Bonds 31

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.39

logP 2.1556

PSA 70

MR 60.5293

ABS 0.85

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -186.70387

PM7_Total_Energy_ev -2604.97364

PM7_Electronic_Energy_ev -14949.55709

PM7_Dipole_Debye 18.84196

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.504

PM7_LUMO_Energy_ev 2.496

PM7_COSMO_Area_square_ang 247.05

PM7_COSMO_Volue_cubic_ang 261.28

PM7_Electron_Affinity_ev -2.496

PM7_Ionization_Energy_ev 4.504

PM7_Energy_Gap_ev 7

PM7_Global_Hardness_ev 3.5

PM7_Global_Softness_ev 0.2857142857142857

PM7_Chemical_Potential_ev -1.004

PM7_Electronigativity_ev 1.004

PM7_Back_Donation_Energy_ev -0.875

PM7_Electrophilicity_ev 0.14400228571428572

OPENEYE_Name [(2~{S})-6-methylchroman-2-yl]methylphosphinate

SMILES c1cc2c(cc1C)CCC(O2)CP(=O)[O-]

Canonical_SMILES O[P@@H](=O)C[C@@H]1CCc2c(O1)ccc(c2)C

InChI 1/C11H15O3P/c1-8-2-5-11-9(6-8)3-4-10(14-11)7-15(12)13/h2,5-6,10,15H,3-4,7H2,1H3,(H,12,13)/p-1/fC11H14O3P/q-1

InChI_3D 1S/C11H15O3P/c1-8-2-5-11-9(6-8)3-4-10(14-11)7-15(12)13/h2,5-6,10,15H,3-4,7H2,1H3,(H,12,13)/t10-/m0/s1

AuxInfo 1/1/N:10,1,7,8,2,3,11,5,4,9,6,12,13,14,15/E:(12,13)/F:m/E:m/CRV:15.5/rA:29cCCCCCCCCCCCO-OOPHHHHHHHHHHHHHH/rB:d1;;s3;s1d3;s2d4;s4;s7;s8;s5;s9;;;s6s9;s11s12d13;s1;s2;s3;s7;s7;s8;s8;s9;s10;s10;s10;s11;s11;s15;/rC:0,1.0057,0;.868,1.5138,0;.868,-.4978,0;1.736,-.0012,0;;1.7374,1.0057,0;2.6026,-.5032,0;3.4761,-.0036,0;3.4774,1.0034,0;-.8653,-.5013,0;4.0803,2.6462,0;3.4861,3.9296,0;5.3637,3.2405,0;2.6052,1.5109,0;4.4249,3.585,0;-.4338,1.2544,0;.8678,2.0138,0;.8677,-.9978,0;2.9228,-.8872,0;2.2803,-.8855,0;3.9687,.0821,0;3.6456,-.474,0;3.9696,.9156,0;-.6147,-.9339,0;-1.298,-.7519,0;-1.1159,-.0686,0;3.611,2.8185,0;4.5497,2.474,0;4.5972,4.0544,0;

Duplicates DB07487

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07487.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07487.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07487.sdf

Formula	C₁₁H₁₄O₃P
MW	225.2
InChIKey	QTHZTDVLJRQOGF-HLVRBMNENA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	30
Number_Heavy_Atoms	15
Number_Rings	2
Number_Bonds	31
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.39
logP	2.1556
PSA	70
MR	60.5293
ABS	0.85
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-186.70387
PM7_Total_Energy_ev	-2604.97364
PM7_Electronic_Energy_ev	-14949.55709
PM7_Dipole_Debye	18.84196
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.504
PM7_LUMO_Energy_ev	2.496
PM7_COSMO_Area_square_ang	247.05
PM7_COSMO_Volue_cubic_ang	261.28
PM7_Electron_Affinity_ev	-2.496
PM7_Ionization_Energy_ev	4.504
PM7_Energy_Gap_ev	7
PM7_Global_Hardness_ev	3.5
PM7_Global_Softness_ev	0.2857142857142857
PM7_Chemical_Potential_ev	-1.004
PM7_Electronigativity_ev	1.004
PM7_Back_Donation_Energy_ev	-0.875
PM7_Electrophilicity_ev	0.14400228571428572
OPENEYE_Name	[(2~{S})-6-methylchroman-2-yl]methylphosphinate
SMILES	c1cc2c(cc1C)CCC(O2)CP(=O)[O-]
Canonical_SMILES	O[P@@H](=O)C[C@@H]1CCc2c(O1)ccc(c2)C
InChI	1/C11H15O3P/c1-8-2-5-11-9(6-8)3-4-10(14-11)7-15(12)13/h2,5-6,10,15H,3-4,7H2,1H3,(H,12,13)/p-1/fC11H14O3P/q-1
InChI_3D	1S/C11H15O3P/c1-8-2-5-11-9(6-8)3-4-10(14-11)7-15(12)13/h2,5-6,10,15H,3-4,7H2,1H3,(H,12,13)/t10-/m0/s1
AuxInfo	1/1/N:10,1,7,8,2,3,11,5,4,9,6,12,13,14,15/E:(12,13)/F:m/E:m/CRV:15.5/rA:29cCCCCCCCCCCCO-OOPHHHHHHHHHHHHHH/rB:d1;;s3;s1d3;s2d4;s4;s7;s8;s5;s9;;;s6s9;s11s12d13;s1;s2;s3;s7;s7;s8;s8;s9;s10;s10;s10;s11;s11;s15;/rC:0,1.0057,0;.868,1.5138,0;.868,-.4978,0;1.736,-.0012,0;;1.7374,1.0057,0;2.6026,-.5032,0;3.4761,-.0036,0;3.4774,1.0034,0;-.8653,-.5013,0;4.0803,2.6462,0;3.4861,3.9296,0;5.3637,3.2405,0;2.6052,1.5109,0;4.4249,3.585,0;-.4338,1.2544,0;.8678,2.0138,0;.8677,-.9978,0;2.9228,-.8872,0;2.2803,-.8855,0;3.9687,.0821,0;3.6456,-.474,0;3.9696,.9156,0;-.6147,-.9339,0;-1.298,-.7519,0;-1.1159,-.0686,0;3.611,2.8185,0;4.5497,2.474,0;4.5972,4.0544,0;
Duplicates	DB07487
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07487.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07487.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07487.sdf